diff --git a/src/atoms_input.F b/src/atoms_input.F index 591cbc85e4..15db0ad46a 100644 --- a/src/atoms_input.F +++ b/src/atoms_input.F @@ -20,11 +20,11 @@ MODULE atoms_input USE atomic_kind_types, ONLY: atomic_kind_type,& get_atomic_kind USE cell_types, ONLY: cell_type,& - get_cell,& pbc,& scaled_to_real USE cp_linked_list_val, ONLY: cp_sll_val_next,& cp_sll_val_type + USE cp_units, ONLY: cp_unit_to_cp2k USE f77_blas USE input_section_types, ONLY: section_vals_get,& section_vals_get_subs_vals,& @@ -70,7 +70,7 @@ CONTAINS INTEGER, PARAMETER :: nblock_atom = 10000 CHARACTER(len=2*default_string_length) :: line_att - CHARACTER(len=default_string_length) :: my_default_index + CHARACTER(len=default_string_length) :: my_default_index, unit_str INTEGER :: end_c, handle, iatom, ILEN, & j, natom, output_unit, & start_c, wrd @@ -78,7 +78,7 @@ CONTAINS is_ok, my_overwrite, & my_save_mem, & scaled_coordinates - REAL(KIND=dp) :: r0(3), unit_of_length + REAL(KIND=dp) :: r0(3), unit_conv TYPE(atom_info_type), POINTER :: atom_info TYPE(cell_type), POINTER :: cell TYPE(cp_logger_type), POINTER :: logger @@ -111,9 +111,10 @@ CONTAINS !----------------------------------------------------------------------------- atom_info => topology%atom_info cell => topology%cell - CALL get_cell(cell=cell,& - scaled_coordinates=scaled_coordinates,& - unit_of_length=unit_of_length) + CALL section_vals_val_get(coord_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_get(coord_section,"SCALED",l_val=scaled_coordinates,error=error) + unit_conv = cp_unit_to_cp2k(1.0_dp,TRIM(unit_str),error=error) + !----------------------------------------------------------------------------- !----------------------------------------------------------------------------- ! 2. Read in the coordinates from &COORD section in the input file @@ -233,7 +234,7 @@ CPSourceFileRef,& r0 = atom_info%r(:,iatom) CALL scaled_to_real(atom_info%r(:,iatom),r0,cell) ELSE - atom_info%r(:,iatom) = atom_info%r(:,iatom)*unit_of_length + atom_info%r(:,iatom) = atom_info%r(:,iatom)*unit_conv END IF END DO IF(my_save_mem) CALL section_vals_remove_values(coord_section, error) @@ -262,18 +263,18 @@ CPSourceFileRef,& INTEGER, PARAMETER :: nblock_atom = 10000 CHARACTER(len=2*default_string_length) :: line_att - CHARACTER(len=default_string_length) :: name_kind + CHARACTER(len=default_string_length) :: name_kind, unit_str CHARACTER(len=default_string_length), & ALLOCATABLE, DIMENSION(:) :: at_name, at_name_c INTEGER :: end_c, handle, ishell, istat, & j, nshell, output_unit, & sh_index, start_c, wrd INTEGER, ALLOCATABLE, DIMENSION(:) :: at_index, at_index_c - LOGICAL :: explicit, failure, ionode, & - is_ok, is_shell, my_save_mem, & - scaled_coordinates + LOGICAL :: core_scaled_coordinates, explicit, failure, ionode, is_ok, & + is_shell, my_save_mem, shell_scaled_coordinates REAL(KIND=dp) :: dab, mass_com, rab(3), & - unit_of_length + unit_conv_core, & + unit_conv_shell REAL(KIND=dp), ALLOCATABLE, & DIMENSION(:, :) :: r, rc TYPE(atomic_kind_type), POINTER :: atomic_kind @@ -301,14 +302,13 @@ CPSourceFileRef,& IF (.NOT.explicit) RETURN CALL timeset(routineN,handle) - CALL get_cell(cell=cell,& - scaled_coordinates=scaled_coordinates,& - unit_of_length=unit_of_length) !----------------------------------------------------------------------------- !----------------------------------------------------------------------------- ! 2. Read in the coordinates from &SHELL_COORD section in the input file !----------------------------------------------------------------------------- - + CALL section_vals_val_get(shell_coord_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_get(shell_coord_section,"SCALED",l_val=shell_scaled_coordinates,error=error) + unit_conv_shell = cp_unit_to_cp2k(1.0_dp,TRIM(unit_str),error=error) CALL section_vals_val_get(shell_coord_section,"_DEFAULT_KEYWORD_",& n_rep_val=nshell,error=error) @@ -361,6 +361,9 @@ CPSourceFileRef,& core_coord_section => section_vals_get_subs_vals(subsys_section,"core_COORD",error=error) CALL section_vals_get(core_coord_section, explicit=explicit, error=error) IF(explicit) THEN + CALL section_vals_val_get(core_coord_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_get(core_coord_section,"SCALED",l_val=core_scaled_coordinates,error=error) + unit_conv_core = cp_unit_to_cp2k(1.0_dp,TRIM(unit_str),error=error) CALL section_vals_val_get(core_coord_section,"_DEFAULT_KEYWORD_",& n_rep_val=nshell,error=error) @@ -421,10 +424,10 @@ CPSourceFileRef,& CALL uppercase(name_kind) IF((TRIM(at_name(ishell))==TRIM(name_kind)).AND. is_shell) THEN sh_index = particle_set(at_index(ishell))%shell_index - IF (scaled_coordinates) THEN + IF (shell_scaled_coordinates) THEN CALL scaled_to_real(r(:,ishell),shell_particle_set(sh_index)%r(:),cell) ELSE - shell_particle_set(sh_index)%r(:) = r(:,ishell)*unit_of_length + shell_particle_set(sh_index)%r(:) = r(:,ishell)*unit_conv_shell END IF shell_particle_set(sh_index)%atom_index=at_index(ishell) @@ -438,10 +441,10 @@ CPSourceFileRef,& core_particle_set(sh_index)%atom_index=at_index(ishell) rab = pbc(shell_particle_set(sh_index)%r,core_particle_set(sh_index)%r,cell) ELSE IF(explicit) THEN - IF (scaled_coordinates) THEN + IF (core_scaled_coordinates) THEN CALL scaled_to_real(rc(:,ishell),core_particle_set(sh_index)%r(:),cell) ELSE - core_particle_set(sh_index)%r(:) = rc(:,ishell)*unit_of_length + core_particle_set(sh_index)%r(:) = rc(:,ishell)*unit_conv_core END IF core_particle_set(sh_index)%atom_index=at_index_c(ishell) rab = pbc(shell_particle_set(sh_index)%r,core_particle_set(sh_index)%r,cell) diff --git a/src/cell_types.F b/src/cell_types.F index 6edf197868..e879603924 100644 --- a/src/cell_types.F +++ b/src/cell_types.F @@ -5,7 +5,7 @@ ! ***************************************************************************** !> \par History -!> none +!> 11.2008 Teodoro Laino [tlaino] - deeply cleaning cell_type from units !> \author MK (16.01.2002, based on a earlier version of CJM and JGH) ! ***************************************************************************** MODULE cell_types @@ -16,14 +16,13 @@ MODULE cell_types USE cp_parser_types, ONLY: cp_parser_type,& parser_create,& parser_release - USE cp_units, ONLY: cp_unit_to_cp2k,& + USE cp_units, ONLY: cp_unit_from_cp2k,& + cp_unit_to_cp2k,& cp_units_rad USE f77_blas USE input_constants, ONLY: & do_cell_cp2k, do_cell_xsc, use_perd_none, use_perd_x, use_perd_xy, & - use_perd_xyz, use_perd_xz, use_perd_y, use_perd_yz, use_perd_z, & - use_unit_angstrom, use_unit_bohr, use_unit_scaled_angstrom, & - use_unit_scaled_bohr + use_perd_xyz, use_perd_xz, use_perd_y, use_perd_yz, use_perd_z USE input_cp2k, ONLY: parsed_cp2k_input USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& @@ -31,12 +30,12 @@ MODULE cell_types section_vals_val_set,& section_vals_val_unset USE kinds, ONLY: default_path_length,& + default_string_length,& dp USE mathconstants, ONLY: degree USE mathlib, ONLY: angle,& det_3x3,& inv_3x3 - USE physcon, ONLY: bohr USE termination, ONLY: stop_program #include "cp_common_uses.h" @@ -53,11 +52,6 @@ MODULE cell_types !> \version 1.0 ! ***************************************************************************** TYPE cell_type - !FM to rm - CHARACTER(LEN=8) :: unit_of_length_name - REAL(KIND = dp) :: unit_of_length - LOGICAL :: scaled_coordinates - !FM probably to rm REAL(KIND = dp) :: subcells @@ -107,17 +101,13 @@ CONTAINS CPPrecondition(ASSOCIATED(cell_2),cp_failure_level,routineP,error,failure) compare = (& - (cell_2%unit_of_length_name == cell_1%unit_of_length_name).AND.& (cell_2%deth == cell_1%deth).AND.& (cell_2%subcells == cell_1%subcells).AND.& - (cell_2%unit_of_length == cell_1%unit_of_length).AND.& (ALL(cell_2%perd == cell_1%perd)).AND.& (ALL(cell_2%hmat == cell_1%hmat)).AND.& (ALL(cell_2%h_inv == cell_1%h_inv)).AND.& (((.NOT.cell_2%orthorhombic) .OR. cell_1%orthorhombic).AND.& - (cell_2%orthorhombic .OR. (.NOT.cell_1%orthorhombic))).AND.& - (((.NOT.cell_2%scaled_coordinates) .OR. cell_1%scaled_coordinates).AND.& - (cell_2%scaled_coordinates .OR. (.NOT.cell_1%scaled_coordinates)))) + (cell_2%orthorhombic .OR. (.NOT.cell_1%orthorhombic)))) END FUNCTION compare_cells @@ -135,15 +125,12 @@ CONTAINS CPPrecondition(ASSOCIATED(cell_in),cp_failure_level,routineP,error,failure) CPPrecondition(ASSOCIATED(cell_out),cp_failure_level,routineP,error,failure) - cell_out%unit_of_length_name = cell_in%unit_of_length_name cell_out%deth = cell_in%deth cell_out%subcells = cell_in%subcells - cell_out%unit_of_length = cell_in%unit_of_length cell_out%perd = cell_in%perd cell_out%hmat = cell_in%hmat cell_out%h_inv = cell_in%h_inv cell_out%orthorhombic = cell_in%orthorhombic - cell_out%scaled_coordinates= cell_in%scaled_coordinates cell_out%ref_count = 1 last_cell_id = last_cell_id + 1 cell_out%id_nr = last_cell_id @@ -186,14 +173,12 @@ CONTAINS !> \date 16.01.2002 !> \version 1.0 ! ***************************************************************************** - SUBROUTINE get_cell(cell,unit_of_length_name,alpha,beta,gamma,deth,subcells,& - unit_of_length,orthorhombic,scaled_coordinates,abc,periodic,h,h_inv,id_nr) + SUBROUTINE get_cell(cell,alpha,beta,gamma,deth,subcells,orthorhombic,abc,& + periodic,h,h_inv,id_nr) TYPE(cell_type), POINTER :: cell - CHARACTER(LEN=8), INTENT(OUT), OPTIONAL :: unit_of_length_name REAL(KIND=dp), INTENT(OUT), OPTIONAL :: alpha, beta, gamma, deth, & - subcells, unit_of_length - LOGICAL, INTENT(OUT), OPTIONAL :: orthorhombic, & - scaled_coordinates + subcells + LOGICAL, INTENT(OUT), OPTIONAL :: orthorhombic REAL(KIND=dp), DIMENSION(3), & INTENT(OUT), OPTIONAL :: abc INTEGER, DIMENSION(3), INTENT(OUT), & @@ -202,13 +187,8 @@ CONTAINS INTENT(OUT), OPTIONAL :: h, h_inv INTEGER, INTENT(out), OPTIONAL :: id_nr - IF (PRESENT(unit_of_length_name))& - unit_of_length_name = cell%unit_of_length_name - IF (PRESENT(unit_of_length)) unit_of_length = cell%unit_of_length IF (PRESENT(deth)) deth = cell%deth IF (PRESENT(orthorhombic)) orthorhombic = cell%orthorhombic - IF (PRESENT(scaled_coordinates))& - scaled_coordinates = cell%scaled_coordinates IF (PRESENT(periodic)) periodic(:) = cell%perd(:) IF (PRESENT(subcells)) subcells = cell%subcells IF (PRESENT(h)) h(:,:) = cell%hmat(:,:) @@ -533,7 +513,7 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'read_cell', & routineP = moduleN//':'//routineN - INTEGER :: my_per, my_val, n_rep + INTEGER :: my_per, n_rep LOGICAL :: failure, my_check REAL(KIND=dp), DIMENSION(:), POINTER :: cell_par TYPE(section_vals_type), POINTER :: cell_ref_section @@ -546,11 +526,8 @@ CONTAINS IF (.NOT.ASSOCIATED(cell_ref)) CALL cell_create(cell_ref,error=error) IF (PRESENT(check_for_ref)) my_check = check_for_ref - cell%unit_of_length_name = "BOHR" cell%deth = 0.0_dp - cell%unit_of_length = 1.0_dp cell%orthorhombic = .TRUE. - cell%scaled_coordinates = .FALSE. cell%perd(:) = 1 cell%hmat(:,:) = 0.0_dp cell%h_inv(:,:) = 0.0_dp @@ -603,28 +580,6 @@ CONTAINS CPPostcondition(.FALSE.,cp_failure_level,routineP,error,failure) END SELECT - CALL section_vals_val_get(cell_section,"UNITS",i_val=my_val,error=error) - SELECT CASE (my_val) - CASE (use_unit_angstrom) - cell%unit_of_length = bohr - cell%unit_of_length_name = "ANGSTROM" - cell%scaled_coordinates = .FALSE. - CASE (use_unit_bohr) - cell%unit_of_length = 1.0_dp - cell%unit_of_length_name = "BOHR" - cell%scaled_coordinates = .FALSE. - CASE (use_unit_scaled_angstrom) - cell%unit_of_length = bohr - cell%unit_of_length_name = "ANGSTROM" - cell%scaled_coordinates = .TRUE. - CASE (use_unit_scaled_bohr) - cell%unit_of_length = 1.0_dp - cell%unit_of_length_name = "BOHR" - cell%scaled_coordinates = .TRUE. - CASE DEFAULT - CPPostcondition(.FALSE.,cp_failure_level,routineP,error,failure) - END SELECT - cell%hmat(:,:) = cell%hmat(:,:)*cell%unit_of_length CALL init_cell(cell) IF (.NOT.my_check) RETURN @@ -657,7 +612,8 @@ CONTAINS routineP = moduleN//':'//routineN CHARACTER(LEN=default_path_length) :: cell_file_name - INTEGER :: idum, my_format, n_rep, stat + INTEGER :: i, idum, j, my_format, n_rep, & + stat LOGICAL :: explicit, failure, my_end REAL(KIND=dp) :: xdum REAL(KIND=dp), DIMENSION(3, 3) :: hmat @@ -684,6 +640,12 @@ CONTAINS CALL parser_release(parser,error=error) CALL section_vals_val_unset(cell_section,"CELL_FILE_NAME",error=error) CALL section_vals_val_unset(cell_section,"CELL_FILE_FORMAT",error=error) + ! Conver to CP2K units + DO i = 1, 3 + DO j = 1, 3 + hmat(j,i) = cp_unit_to_cp2k(hmat(j,i), "angstrom", error=error) + END DO + END DO ! Check if the cell was already defined explicit = .FALSE. CALL section_vals_val_get(cell_section,"A",n_rep_val=n_rep,error=error) @@ -769,76 +731,60 @@ CPSourceFileRef,& !> \author MK !> \date 02.06.2000 !> \version 1.0 +!> \par History +!> - 11.2008 Teodoro Laino [tlaino] - rewrite and enabling user driven units ! ***************************************************************************** - SUBROUTINE write_cell(cell,subsys_section,cell_ref,error) + RECURSIVE SUBROUTINE write_cell(cell,subsys_section,cell_ref,label,error) TYPE(cell_type), POINTER :: cell TYPE(section_vals_type), POINTER :: subsys_section TYPE(cell_type), OPTIONAL, POINTER :: cell_ref + CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: label TYPE(cp_error_type), INTENT(inout) :: error + CHARACTER(len=*), PARAMETER :: routineN = 'write_cell', & + routineP = moduleN//':'//routineN + + CHARACTER(LEN=default_string_length) :: my_label, unit_str INTEGER :: output_unit - REAL(KIND=dp) :: alpha, beta, gamma + REAL(KIND=dp) :: alpha, beta, gamma, val REAL(KIND=dp), DIMENSION(3) :: abc TYPE(cp_logger_type), POINTER :: logger NULLIFY(logger) logger => cp_error_get_logger(error) - + my_label = "CELL|" + IF (PRESENT(label)) my_label = TRIM(label) output_unit = cp_print_key_unit_nr(logger,subsys_section,"PRINT%CELL",& extension=".Log",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%CELL%UNIT",c_val=unit_str,error=error) IF (output_unit>0) THEN - CALL get_cell(cell=cell,abc=abc,alpha=alpha,beta=beta,gamma=gamma) - WRITE (UNIT=output_unit, FMT='( )') + val = cp_unit_from_cp2k(cell%deth,TRIM(unit_str)//"^3",error=error) WRITE (UNIT=output_unit,FMT="(T2,A,T61,F20.3)")& - "CELL| Volume ["//TRIM(cell%unit_of_length_name)//"**3]:",& - cell%deth/cell%unit_of_length**3 + TRIM(my_label)//" Volume ["//TRIM(unit_str)//"^3]:",val + val = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) WRITE (UNIT=output_unit,FMT="(T2,A,T30,3F10.3,4X,A6,F11.3)")& - "CELL| Vector a ["//TRIM(cell%unit_of_length_name)//"]:",& - cell%hmat(:,1)/cell%unit_of_length,& - "|a| = ",abc(1)/cell%unit_of_length,& - "CELL| Vector b ["//TRIM(cell%unit_of_length_name)//"]:",& - cell%hmat(:,2)/cell%unit_of_length,& - "|b| = ",abc(2)/cell%unit_of_length,& - "CELL| Vector c ["//TRIM(cell%unit_of_length_name)//"]:",& - cell%hmat(:,3)/cell%unit_of_length,& - "|c| = ",abc(3)/cell%unit_of_length + TRIM(my_label)//" Vector a ["//TRIM(unit_str)//"]:", cell%hmat(:,1)*val,& + "|a| = ",abc(1)*val,& + TRIM(my_label)//" Vector b ["//TRIM(unit_str)//"]:",cell%hmat(:,2)*val,& + "|b| = ",abc(2)*val,& + TRIM(my_label)//" Vector c ["//TRIM(unit_str)//"]:",cell%hmat(:,3)*val,& + "|c| = ",abc(3)*val WRITE (UNIT=output_unit,FMT="(T2,A,T70,F11.3)")& - "CELL| Angle (b,c), alpha [degree]: ",alpha,& - "CELL| Angle (a,c), beta [degree]: ",beta,& - "CELL| Angle (a,b), gamma [degree]: ",gamma + TRIM(my_label)//" Angle (b,c), alpha [degree]: ",alpha,& + TRIM(my_label)//" Angle (a,c), beta [degree]: ",beta,& + TRIM(my_label)//" Angle (a,b), gamma [degree]: ",gamma WRITE (UNIT=output_unit,FMT="(T2,A,T70,F11.3)")& - "CELL| Grid size for subcell generation",cell%subcells - - IF ( PRESENT ( cell_ref ) ) THEN - WRITE (UNIT=output_unit, FMT='( )' ) - CALL get_cell(cell=cell_ref,abc=abc,alpha=alpha,beta=beta,gamma=gamma) - - WRITE (UNIT=output_unit,FMT="(T2,A,T61,F20.3)")& - "CELL_REF| Volume ["//TRIM(cell_ref%unit_of_length_name)//"**3]:",& - cell_ref%deth/cell%unit_of_length**3 - WRITE (UNIT=output_unit,FMT="(T2,A,T30,3F10.3,4X,A6,F11.3)")& - "CELL_REF| Vector a ["//TRIM(cell_ref%unit_of_length_name)//"]:",& - cell_ref%hmat(:,1)/cell_ref%unit_of_length,& - "|a| = ",abc(1)/cell_ref%unit_of_length,& - "CELL_REF| Vector b ["//TRIM(cell_ref%unit_of_length_name)//"]:",& - cell_ref%hmat(:,2)/cell_ref%unit_of_length,& - "|b| = ",abc(2)/cell_ref%unit_of_length,& - "CELL_REF| Vector c ["//TRIM(cell_ref%unit_of_length_name)//"]:",& - cell_ref%hmat(:,3)/cell_ref%unit_of_length,& - "|c| = ",abc(3)/cell_ref%unit_of_length - WRITE (UNIT=output_unit,FMT="(T2,A,T70,F11.3)")& - "CELL_REF| Angle (b,c), alpha [degree]: ",alpha,& - "CELL_REF| Angle (a,c), beta [degree]: ",beta,& - "CELL_REF| Angle (a,b), gamma [degree]: ",gamma - WRITE (UNIT=output_unit,FMT="(T2,A,T70,F11.3)")& - "CELL_REF| Grid size for subcell generation",cell_ref%subcells - ENDIF - + TRIM(my_label)//" Grid size for subcell generation",cell%subcells END IF CALL cp_print_key_finished_output(output_unit,logger,subsys_section,& "PRINT%CELL",error=error) + + IF (PRESENT(cell_ref)) THEN + CALL write_cell(cell_ref, subsys_section, label="CELL_REF|", error=error) + ENDIF + END SUBROUTINE write_cell ! ***************************************************************************** diff --git a/src/cp_output_handling.F b/src/cp_output_handling.F index 5861ef8369..699d0cc6bd 100644 --- a/src/cp_output_handling.F +++ b/src/cp_output_handling.F @@ -146,11 +146,14 @@ CONTAINS !> (defaults to debug_print_level) !> \param error variable to control error logging, stopping,... !> see module cp_error_handling +!> \param unit_str specifies an unit of measure for output quantity. If not +!> provided the control is totally left to how the output was coded +!> (i.e. USERS have no possibility to change it) !> \author fawzi ! ***************************************************************************** SUBROUTINE cp_print_key_section_create(print_key_section, name, description, & print_level,each_iter_names,each_iter_values,add_last,filename,& - common_iter_levels,citations,supported_feature,error) + common_iter_levels,citations,supported_feature,unit_str,error) TYPE(section_type), POINTER :: print_key_section CHARACTER(len=*), INTENT(IN) :: name, description INTEGER, INTENT(IN), OPTIONAL :: print_level @@ -163,6 +166,7 @@ CONTAINS INTEGER, INTENT(IN), OPTIONAL :: common_iter_levels INTEGER, DIMENSION(:), OPTIONAL :: citations LOGICAL, INTENT(IN), OPTIONAL :: supported_feature + CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: unit_str TYPE(cp_error_type), INTENT(INOUT) :: error CHARACTER(len=*), PARAMETER :: routineN = 'cp_print_key_section_create', & @@ -298,6 +302,16 @@ CONTAINS default_i_val=cp_out_default, supported_feature=supported_feature,error=error) CALL section_add_keyword(print_key_section,keyword,error=error) CALL keyword_release(keyword,error=error) + + IF (PRESENT(unit_str)) THEN + CALL keyword_create(keyword, name="UNIT",& + description='Specify the unit of measurement for the quantity in output. '//& + "All available CP2K units can be used.",& + usage="UNIT angstrom",default_c_val=TRIM(unit_str),supported_feature=supported_feature,& + error=error) + CALL section_add_keyword(print_key_section,keyword,error=error) + CALL keyword_release(keyword,error=error) + END IF END IF END SUBROUTINE cp_print_key_section_create diff --git a/src/fist_environment.F b/src/fist_environment.F index 79800ec749..3e96f20665 100644 --- a/src/fist_environment.F +++ b/src/fist_environment.F @@ -178,7 +178,7 @@ SUBROUTINE fist_init ( fist_env, root_section,para_env, force_env_section,& CALL get_cell (cell, abc=abc) ! Print the cell parameters - CALL write_cell ( cell, subsys_section, cell_ref, error) + CALL write_cell ( cell, subsys_section, cell_ref, error=error) ! Create the ewald environment CALL ewald_env_create ( ewald_env, para_env, error ) diff --git a/src/fist_neighbor_lists.F b/src/fist_neighbor_lists.F index 7312de06b5..a34b1229ea 100644 --- a/src/fist_neighbor_lists.F +++ b/src/fist_neighbor_lists.F @@ -30,6 +30,7 @@ MODULE fist_neighbor_lists cp_print_key_should_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type + USE cp_units, ONLY: cp_unit_from_cp2k USE distribution_1d_types, ONLY: distribution_1d_type USE f77_blas USE fist_neighbor_list_types, ONLY: fist_neighbor_add,& @@ -37,7 +38,8 @@ MODULE fist_neighbor_lists fist_neighbor_init,& fist_neighbor_type,& neighbor_kind_pairs_type - USE input_section_types, ONLY: section_vals_type + USE input_section_types, ONLY: section_vals_type,& + section_vals_val_get USE kinds, ONLY: default_string_length,& dp USE mathlib, ONLY: matvec_3x3 @@ -64,8 +66,7 @@ MODULE fist_neighbor_lists ! Public subroutines PUBLIC :: build_fist_neighbor_lists,& - build_neighbor_lists,& - write_neighbor_lists + build_neighbor_lists CONTAINS @@ -99,7 +100,8 @@ CONTAINS CHARACTER(LEN=*), PARAMETER :: routineN = 'build_fist_neighbor_lists', & routineP = moduleN//':'//routineN - CHARACTER(LEN=default_string_length) :: kind_name, print_key_path + CHARACTER(LEN=default_string_length) :: kind_name, print_key_path, & + unit_str INTEGER :: atom_a, handle, iatom_local, ikind, iw, maxatom, & maxatom_local, natom_local_a, nkind, output_unit, stat LOGICAL :: failure, & @@ -202,8 +204,9 @@ CONTAINS log_filename=.FALSE.,& file_position="REWIND",& error=error) + CALL section_vals_val_get(mm_section,TRIM(print_key_path)//"%UNIT",c_val=unit_str,error=error) CALL write_neighbor_lists(nonbonded,particle_set,cell,para_env,iw,& - "NONBONDED NEIGHBOR LISTS",error) + "NONBONDED NEIGHBOR LISTS",unit_str,error) CALL cp_print_key_finished_output(unit_nr=iw,& logger=logger,& basis_section=mm_section,& @@ -682,7 +685,7 @@ CONTAINS !> \author Teodoro Laino ! ***************************************************************************** SUBROUTINE write_neighbor_lists(nonbonded,particle_set,cell,para_env,output_unit,& - name,error) + name,unit_str,error) TYPE(fist_neighbor_type), POINTER :: nonbonded TYPE(particle_type), DIMENSION(:), & @@ -690,32 +693,28 @@ CONTAINS TYPE(cell_type), POINTER :: cell TYPE(cp_para_env_type), POINTER :: para_env INTEGER, INTENT(IN) :: output_unit - CHARACTER(LEN=*), INTENT(IN) :: name + CHARACTER(LEN=*), INTENT(IN) :: name, unit_str TYPE(cp_error_type), INTENT(inout) :: error - CHARACTER(LEN=8) :: unit_of_length_name CHARACTER(LEN=default_string_length) :: string INTEGER :: atom_a, atom_b, iab, ilist, & mype, nneighbor LOGICAL :: print_headline - REAL(dp) :: dab, unit_of_length + REAL(dp) :: conv, dab REAL(dp), DIMENSION(3) :: cell_v, ra, rab, rb TYPE(neighbor_kind_pairs_type), POINTER :: neighbor_kind_pair mype = para_env%mepos - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) - ! Print headline string = "" WRITE (UNIT=string,FMT="(A,I5,A)")& - TRIM(name)//" IN "//TRIM(unit_of_length_name)//" (PROCESS",mype,")" + TRIM(name)//" IN "//TRIM(unit_str)//" (PROCESS",mype,")" CALL compress(string) IF (output_unit > 0) WRITE (UNIT=output_unit,FMT="(/,/,T2,A)") TRIM(string) print_headline = .TRUE. nneighbor = 0 + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) DO iab=1,SIZE(nonbonded%neighbor_kind_pairs) neighbor_kind_pair => nonbonded%neighbor_kind_pairs(iab) CALL matvec_3x3(cell_v, cell%hmat,REAL(neighbor_kind_pair%cell_vector,KIND=dp)) @@ -736,10 +735,10 @@ CONTAINS rab = rb(:)-ra(:)+cell_v dab = SQRT(DOT_PRODUCT(rab,rab)) WRITE (UNIT=output_unit,FMT="(/,T3,2(I6,3(1X,F10.6)),3(1X,I3),10X,F8.4)")& - atom_a,ra(1:3)/unit_of_length,& - atom_b,rb(1:3)/unit_of_length,& + atom_a,ra(1:3)*conv,& + atom_b,rb(1:3)*conv,& neighbor_kind_pair%cell_vector,& - dab + dab*conv END IF END DO ! ilist END DO ! iab diff --git a/src/input_constants.F b/src/input_constants.F index 1e5c9e5a79..d6786af1ff 100644 --- a/src/input_constants.F +++ b/src/input_constants.F @@ -204,11 +204,6 @@ MODULE input_constants do_method_dftb=14,& do_method_pchg=15 - INTEGER, PARAMETER, PUBLIC :: use_unit_angstrom=0,& - use_unit_bohr=1,& - use_unit_scaled_angstrom=2,& - use_unit_scaled_bohr=3 - INTEGER, PARAMETER, PUBLIC :: rsgrid_distributed=0,& rsgrid_replicated=1,& rsgrid_automatic=2 diff --git a/src/input_cp2k_dft.F b/src/input_cp2k_dft.F index d1029d2367..684230bf09 100644 --- a/src/input_cp2k_dft.F +++ b/src/input_cp2k_dft.F @@ -831,8 +831,7 @@ CONTAINS CALL cp_print_key_section_create(print_key_section=print_key,& name="neighbor_lists",& description="Controls the printing of the neighbor lists",& - print_level=debug_print_level,& - filename="",& + print_level=debug_print_level, filename="", unit_str="angstrom",& error=error) CALL keyword_create(keyword=keyword,& name="sab_orb",& @@ -980,7 +979,7 @@ CONTAINS CALL cp_print_key_section_create(print_key,"SUBCELL",& description="Activates the printing of the subcells used for the"//& - "generation of neighbor lists.", & + "generation of neighbor lists.", unit_str="angstrom",& print_level=high_print_level,filename="__STD_OUT__",& error=error) CALL section_add_subsection(section,print_key,error=error) @@ -1142,23 +1141,25 @@ CONTAINS CALL section_add_subsection(section,print_key,error=error) CALL section_release(print_key,error=error) - CALL cp_print_key_section_create(print_key,"gapw",& - description="Controls the printing of some gapw related information (debug).", & - print_level=debug_print_level,filename="__STD_OUT__",& + CALL section_create(subsection,name="GAPW",& + description="Controls the printing of some gapw related information (debug).",& + n_keywords=0, n_subsections=1, repeats=.FALSE., required=.TRUE.,& error=error) - CALL keyword_create(keyword, name="projectors",& + CALL cp_print_key_section_create(print_key,"projectors",& description="If the printkey is activated controls if information on"//& " the projectors is printed.",& - default_l_val=.TRUE.,lone_keyword_l_val=.TRUE., error=error) - CALL section_add_keyword(print_key,keyword,error=error) - CALL keyword_release(keyword,error=error) - CALL keyword_create(keyword, name="rho0_information",& - description="If the printkey is activated controls if information on rho0 is printed.",& - default_l_val=.TRUE.,lone_keyword_l_val=.TRUE., error=error) - CALL section_add_keyword(print_key,keyword,error=error) - CALL keyword_release(keyword,error=error) - CALL section_add_subsection(section,print_key,error=error) + print_level=debug_print_level,filename="__STD_OUT__",& + error=error) + CALL section_add_subsection(subsection,print_key,error=error) CALL section_release(print_key,error=error) + CALL cp_print_key_section_create(print_key,"rho0_information",& + description="If the printkey is activated controls if information on rho0 is printed.",& + print_level=debug_print_level,filename="__STD_OUT__",unit_str="angstrom",& + error=error) + CALL section_add_subsection(subsection,print_key,error=error) + CALL section_release(print_key,error=error) + CALL section_add_subsection(section,subsection,error=error) + CALL section_release(subsection,error=error) CALL cp_print_key_section_create(print_key,"dft_control_parameters",& description="Controls the printing of dft control parameters.", & @@ -2292,7 +2293,7 @@ CONTAINS CALL cp_print_key_section_create(print_key,"NEIGHBOR_LISTS",& description="Activates the printing of the neighbor lists used"//& " for the periodic SE calculations.", & - print_level=high_print_level,filename="",& + print_level=high_print_level,filename="",unit_str="angstrom",& error=error) CALL section_add_subsection(section,print_key,error=error) CALL section_release(print_key,error=error) diff --git a/src/input_cp2k_mm.F b/src/input_cp2k_mm.F index 9e1e918537..ff67d2aa8e 100644 --- a/src/input_cp2k_mm.F +++ b/src/input_cp2k_mm.F @@ -177,7 +177,7 @@ CONTAINS CALL cp_print_key_section_create(print_key,"NEIGHBOR_LISTS",& description="Activates the printing of the neighbor lists.", & - print_level=high_print_level,filename="",& + print_level=high_print_level,filename="",unit_str="angstrom",& error=error) CALL section_add_subsection(section,print_key,error=error) CALL section_release(print_key,error=error) diff --git a/src/input_cp2k_motion.F b/src/input_cp2k_motion.F index 30e0c82c55..9ec8f7baa7 100644 --- a/src/input_cp2k_motion.F +++ b/src/input_cp2k_motion.F @@ -849,7 +849,7 @@ CONTAINS CALL cp_print_key_section_create(print_key,"cell",& description="Controls the printing of the cell eveytime a calculation using a new cell is started.", & print_level=low_print_level,add_last=add_last_numeric,filename="__STD_OUT__",& - error=error) + unit_str="angstrom",error=error) CALL section_add_subsection(subsection,print_key,error=error) CALL section_release(print_key,error=error) CALL section_add_subsection(section,subsection,error=error) diff --git a/src/input_cp2k_restarts.F b/src/input_cp2k_restarts.F index 5ca7bafa13..7903efc32b 100644 --- a/src/input_cp2k_restarts.F +++ b/src/input_cp2k_restarts.F @@ -27,6 +27,7 @@ MODULE input_cp2k_restarts USE cp_para_types, ONLY: cp_para_env_type USE cp_subsys_types, ONLY: cp_subsys_get,& cp_subsys_type + USE cp_units, ONLY: cp_unit_from_cp2k USE csvr_system_types, ONLY: csvr_system_type USE distribution_1d_types, ONLY: distribution_1d_type USE dynamical_coeff_types, ONLY: dyn_coeff_set_type,& @@ -43,10 +44,13 @@ MODULE input_cp2k_restarts force_env_type,& multiple_fe_list,& use_qmmm - USE input_constants, ONLY: & - do_band_collective, do_thermo_csvr, do_thermo_no_communication, & - do_thermo_nose, mol_dyn_run, mon_car_run, pint_run, use_unit_angstrom, & - use_unit_bohr, use_unit_scaled_angstrom, use_unit_scaled_bohr + USE input_constants, ONLY: do_band_collective,& + do_thermo_csvr,& + do_thermo_no_communication,& + do_thermo_nose,& + mol_dyn_run,& + mon_car_run,& + pint_run USE input_section_types, ONLY: & section_get_keyword_index, section_type, section_vals_add_values, & section_vals_get, section_vals_get_subs_vals, & @@ -79,7 +83,6 @@ MODULE input_cp2k_restarts rng_record_length USE particle_list_types, ONLY: particle_list_type USE particle_types, ONLY: particle_type - USE physcon, ONLY: bohr USE qmmm_ff_fist, ONLY: qmmm_ff_precond_only_qm USE string_utilities, ONLY: ascii_to_string,& string_to_ascii @@ -247,10 +250,11 @@ CONTAINS CHARACTER(LEN=*), PARAMETER :: routineN = 'update_subsys_release', & routineP = moduleN//':'//routineN + CHARACTER(LEN=default_string_length) :: unit_str INTEGER :: handle, iforce_eval, myid, & nforce_eval INTEGER, DIMENSION(:), POINTER :: i_force_eval - LOGICAL :: explicit, failure, & + LOGICAL :: explicit, failure, scale, & skip_vel_section TYPE(cp_subsys_type), POINTER :: subsys TYPE(force_env_type), POINTER :: my_force_b, my_force_env @@ -296,7 +300,16 @@ CONTAINS core_particles=core_particles, error=error) work_section => section_vals_get_subs_vals(subsys_section,"COORD",error=error) + CALL section_vals_get(work_section,explicit=explicit,error=error) + IF (explicit) THEN + CALL section_vals_val_get(work_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_get(work_section,"SCALED",l_val=scale,error=error) + END IF CALL section_vals_remove_values(work_section, error) + IF (explicit) THEN + CALL section_vals_val_set(work_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_set(work_section,"SCALED",l_val=scale,error=error) + END IF work_section => section_vals_get_subs_vals(subsys_section,"VELOCITY",error=error) IF (.NOT.skip_vel_section) THEN @@ -305,7 +318,17 @@ CONTAINS IF(ASSOCIATED(shell_particles)) THEN work_section => section_vals_get_subs_vals(subsys_section,"SHELL_COORD",error=error) - CALL Section_vals_remove_values(work_section, error=error) + CALL section_vals_get(work_section,explicit=explicit,error=error) + IF (explicit) THEN + CALL section_vals_val_get(work_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_get(work_section,"SCALED",l_val=scale,error=error) + END IF + CALL section_vals_remove_values(work_section, error=error) + IF (explicit) THEN + CALL section_vals_val_set(work_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_set(work_section,"SCALED",l_val=scale,error=error) + END IF + work_section => section_vals_get_subs_vals(subsys_section,"SHELL_VELOCITY",error=error) IF (.NOT.skip_vel_section) THEN CALL section_vals_remove_values(work_section, error=error) @@ -314,7 +337,17 @@ CONTAINS IF(ASSOCIATED(core_particles)) THEN work_section => section_vals_get_subs_vals(subsys_section,"CORE_COORD",error=error) - CALL Section_vals_remove_values(work_section, error=error) + CALL section_vals_get(work_section,explicit=explicit,error=error) + IF (explicit) THEN + CALL section_vals_val_get(work_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_get(work_section,"SCALED",l_val=scale,error=error) + END IF + CALL section_vals_remove_values(work_section, error=error) + IF (explicit) THEN + CALL section_vals_val_set(work_section,"UNIT",c_val=unit_str,error=error) + CALL section_vals_val_set(work_section,"SCALED",l_val=scale,error=error) + END IF + work_section => section_vals_get_subs_vals(subsys_section,"CORE_VELOCITY",error=error) IF (.NOT.skip_vel_section) THEN CALL section_vals_remove_values(work_section, error=error) @@ -1577,7 +1610,8 @@ CONTAINS CHARACTER(LEN=*), PARAMETER :: routineN = 'update_subsys', & routineP = moduleN//':'//routineN - INTEGER :: handle, my_unit + CHARACTER(LEN=default_string_length) :: unit_str + INTEGER :: handle LOGICAL :: failure, scale, use_ref_cell REAL(KIND=dp) :: conv_factor TYPE(cell_type), POINTER :: cell, cell_ref @@ -1598,19 +1632,11 @@ CONTAINS CALL cp_subsys_get(subsys, particles=particles, molecules_new=molecules,& shell_particles=shell_particles, core_particles=core_particles,& multipoles=multipoles, error=error) + work_section => section_vals_get_subs_vals(subsys_section,"COORD",error=error) - CALL section_vals_val_get(subsys_section,"CELL%UNITS",i_val=my_unit,error=error) - scale = .FALSE. - SELECT CASE(my_unit) - CASE (use_unit_angstrom,use_unit_scaled_angstrom) - conv_factor = bohr - IF (my_unit==use_unit_scaled_angstrom) scale = .TRUE. - CASE (use_unit_bohr,use_unit_scaled_bohr) - conv_factor = 1.0_dp - IF (my_unit==use_unit_scaled_bohr) scale = .TRUE. - CASE DEFAULT - CPPostcondition(.FALSE.,cp_failure_level,routineP,error,failure) - END SELECT + CALL section_vals_val_get(work_section,"UNIT",c_val=unit_str,ignore_required=.TRUE.,error=error) + CALL section_vals_val_get(work_section,"SCALED",l_val=scale,ignore_required=.TRUE.,error=error) + conv_factor = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) ! Coordinates and Velocities work_section => section_vals_get_subs_vals(subsys_section,"COORD",error=error) CALL section_coord_val_set(work_section, particles, molecules, conv_factor, scale,& @@ -1625,6 +1651,9 @@ CONTAINS ! write restart input for shell-model IF(ASSOCIATED(shell_particles)) THEN work_section => section_vals_get_subs_vals(subsys_section,"SHELL_COORD",error=error) + CALL section_vals_val_get(work_section,"UNIT",c_val=unit_str,ignore_required=.TRUE.,error=error) + CALL section_vals_val_get(work_section,"SCALED",l_val=scale,ignore_required=.TRUE.,error=error) + conv_factor = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) CALL section_coord_val_set(work_section, shell_particles, molecules, & conv_factor, scale, cell, shell=.TRUE., error=error) IF (.NOT.skip_vel_section) THEN @@ -1634,6 +1663,9 @@ CONTAINS ENDIF IF(ASSOCIATED(core_particles)) THEN work_section => section_vals_get_subs_vals(subsys_section,"CORE_COORD",error=error) + CALL section_vals_val_get(work_section,"UNIT",c_val=unit_str,ignore_required=.TRUE.,error=error) + CALL section_vals_val_get(work_section,"SCALED",l_val=scale,ignore_required=.TRUE.,error=error) + conv_factor = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) CALL section_coord_val_set(work_section, core_particles, molecules, & conv_factor, scale, cell, shell=.TRUE., error=error) IF (.NOT.skip_vel_section) THEN @@ -1678,9 +1710,8 @@ CONTAINS CHARACTER(LEN=*), PARAMETER :: routineN = 'update_cell_section', & routineP = moduleN//':'//routineN - INTEGER :: handle, my_unit, stat - LOGICAL :: failure, scale, use_ref_cell - REAL(KIND=dp) :: conv_factor + INTEGER :: handle, stat + LOGICAL :: failure, use_ref_cell REAL(KIND=dp), DIMENSION(:), POINTER :: work TYPE(cell_type), POINTER :: cell, cell_ref TYPE(section_vals_type), POINTER :: work_section @@ -1695,59 +1726,45 @@ CONTAINS cell_ref=cell_ref,& use_ref_cell=use_ref_cell,& error=error) - ELSE - END IF - CALL section_vals_val_get(subsys_section,"CELL%UNITS",i_val=my_unit,error=error) - scale = .FALSE. - SELECT CASE(my_unit) - CASE (use_unit_angstrom,use_unit_scaled_angstrom) - conv_factor = bohr - IF (my_unit==use_unit_scaled_angstrom) scale = .TRUE. - CASE (use_unit_bohr,use_unit_scaled_bohr) - conv_factor = 1.0_dp - IF (my_unit==use_unit_scaled_bohr) scale = .TRUE. - CASE DEFAULT - CPPostcondition(.FALSE.,cp_failure_level,routineP,error,failure) - END SELECT ! CELL work_section => section_vals_get_subs_vals(subsys_section,"CELL",error=error) ALLOCATE(work(3),stat=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! CELL VECTORS - A - work(1:3) = cell%hmat(1:3,1)/conv_factor + work(1:3) = cell%hmat(1:3,1) CALL section_vals_val_set(work_section,"A",r_vals_ptr=work,error=error) ALLOCATE(work(3),stat=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! CELL VECTORS - B - work(1:3) = cell%hmat(1:3,2)/conv_factor + work(1:3) = cell%hmat(1:3,2) CALL section_vals_val_set(work_section,"B",r_vals_ptr=work,error=error) ALLOCATE(work(3),stat=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! CELL VECTORS - C - work(1:3) = cell%hmat(1:3,3)/conv_factor + work(1:3) = cell%hmat(1:3,3) CALL section_vals_val_set(work_section,"C",r_vals_ptr=work,error=error) CALL section_vals_val_unset(work_section,"ABC",error=error) ! CELL_REF IF (use_ref_cell.AND.ASSOCIATED(cell_ref)) THEN work_section => section_vals_get_subs_vals(subsys_section,"CELL%CELL_REF",error=error) - CALL section_vals_val_set(work_section,"UNITS",i_val=my_unit,error=error) ALLOCATE(work(3),stat=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! CELL VECTORS - A - work(1:3) = cell_ref%hmat(1:3,1)/conv_factor + work(1:3) = cell_ref%hmat(1:3,1) CALL section_vals_val_set(work_section,"A",r_vals_ptr=work,error=error) ALLOCATE(work(3),stat=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! CELL VECTORS - B - work(1:3) = cell_ref%hmat(1:3,2)/conv_factor + work(1:3) = cell_ref%hmat(1:3,2) CALL section_vals_val_set(work_section,"B",r_vals_ptr=work,error=error) ALLOCATE(work(3),stat=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! CELL VECTORS - C - work(1:3) = cell_ref%hmat(1:3,3)/conv_factor + work(1:3) = cell_ref%hmat(1:3,3) CALL section_vals_val_set(work_section,"C",r_vals_ptr=work,error=error) + CALL section_vals_val_unset(work_section,"ABC",error=error) END IF CALL timestop(handle) END SUBROUTINE update_cell_section @@ -1820,7 +1837,7 @@ CONTAINS r = s CALL real_to_scaled(s,r,cell) ELSE - s = s/conv_factor + s = s*conv_factor END IF DO k = 1, 3 WRITE(rcval,"(ES25.16)") s(k) @@ -1867,7 +1884,7 @@ CONTAINS r = s CALL real_to_scaled(s,r,cell) ELSE - s = s/conv_factor + s = s*conv_factor END IF DO k = 1, 3 WRITE(rcval,"(ES25.16)") s(k) @@ -1964,8 +1981,8 @@ CONTAINS ALLOCATE(vel(3),stat=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! Always stored in A.U. - IF(PRESENT(particles)) vel = particles%els(irk)%v(1:3)/conv_factor - IF(PRESENT(velocity)) vel = velocity(1:3,irk)/conv_factor + IF(PRESENT(particles)) vel = particles%els(irk)%v(1:3)*conv_factor + IF(PRESENT(velocity)) vel = velocity(1:3,irk)*conv_factor CALL val_create(my_val,r_vals_ptr=vel,error=error) diff --git a/src/input_cp2k_subsys.F b/src/input_cp2k_subsys.F index 9a1b4d16b2..ad2dec17cd 100644 --- a/src/input_cp2k_subsys.F +++ b/src/input_cp2k_subsys.F @@ -88,35 +88,35 @@ CONTAINS NULLIFY(keyword, subsection) CALL keyword_create(keyword, name="A",& - description="Specify the Cartesian components for the cell vector a in the unit of length "//& - "given by the keyword UNITS. This defines the first column of the h matrix.",& - usage="A 10.000 0.000 0.000",& + description="Specify the Cartesian components for the cell vector A. "//& + "This defines the first column of the h matrix.",& + usage="A 10.000 0.000 0.000",unit_str="angstrom",& n_var=3,type_of_var=real_t,repeats=.FALSE.,error=error) CALL section_add_keyword(section,keyword,error=error) CALL keyword_release(keyword,error=error) CALL keyword_create(keyword, name="B",& - description="Specify the Cartesian components for the cell vector b in the unit of length "//& - "given by the keyword UNITS. This defines the second column of the h matrix.",& - usage="B 0.000 10.000 0.000",& + description="Specify the Cartesian components for the cell vector B. "//& + "This defines the second column of the h matrix.",& + usage="B 0.000 10.000 0.000", unit_str="angstrom",& n_var=3,type_of_var=real_t,repeats=.FALSE.,error=error) CALL section_add_keyword(section,keyword,error=error) CALL keyword_release(keyword,error=error) CALL keyword_create(keyword, name="C",& - description="Specify the Cartesian components for the cell vector c in the unit of length "//& - "given by the keyword UNITS. This defines the third column of the h matrix.",& - usage="C 0.000 0.000 10.000",& + description="Specify the Cartesian components for the cell vector C. "//& + "This defines the third column of the h matrix.",& + usage="C 0.000 0.000 10.000", unit_str="angstrom",& n_var=3,type_of_var=real_t,repeats=.FALSE.,error=error) CALL section_add_keyword(section,keyword,error=error) CALL keyword_release(keyword,error=error) CALL keyword_create(keyword, name="ABC",& - description="Specify the lengths of the cell vectors a, b, and c in the unit of length "//& - "given by the keyword UNITS. This defines the diagonal elements of h matrix "//& + description="Specify the lengths of the cell vectors A, B, and C. "//& + "This defines the diagonal elements of h matrix "//& "for an orthorhombic cell. For non-orthorhombic cells use the keywords "//& "A, B, and C.",& - usage="ABC 10.000 10.000 10.000",& + usage="ABC 10.000 10.000 10.000", unit_str="angstrom",& n_var=3,type_of_var=real_t,repeats=.FALSE.,error=error) CALL section_add_keyword(section,keyword,error=error) CALL keyword_release(keyword,error=error) @@ -146,17 +146,6 @@ CONTAINS CALL section_add_keyword(section,keyword,error=error) CALL keyword_release(keyword,error=error) - CALL keyword_create(keyword, name="UNITS",& - variants=(/"UNIT"/),& - description="Specify the global length units used in the input.",& - usage="UNITS ANGSTROM",& - enum_c_vals=s2a( "ANGSTROM","BOHR","SCALED_ANGSTROM","SCALED_BOHR"),& - enum_i_vals=(/ use_unit_angstrom, use_unit_bohr,& - use_unit_scaled_angstrom, use_unit_scaled_bohr/),& - default_i_val=use_unit_bohr, error=error) - CALL section_add_keyword(section,keyword,error=error) - CALL keyword_release(keyword,error=error) - CALL keyword_create(keyword, name="PERIODIC",& description="Specify the directions for which periodic boundary conditions (PBC) will be applied. "//& "Important notice: This applies to the generation of the pair lists as well as to the "//& @@ -331,7 +320,7 @@ CONTAINS CALL cp_print_key_section_create(print_key,"atomic_coordinates",& description="controls the output of the atomic coordinates when setting up the"//& "force environment. For printing coordinates during MD or GEO refer to the keyword"//& - " trajectory.",& + " trajectory.",unit_str="angstrom",& print_level=medium_print_level, filename="__STD_OUT__",error=error) CALL section_add_subsection(section,print_key,error=error) CALL section_release(print_key,error=error) @@ -342,7 +331,7 @@ CONTAINS CALL cp_print_key_section_create(print_key,"interatomic_distances",& description="controls the output of the interatomic distances when setting up the"//& - "force environment",& + "force environment",unit_str="angstrom",& print_level=debug_print_level, filename="__STD_OUT__",error=error) CALL section_add_subsection(section,print_key,error=error) CALL section_release(print_key,error=error) @@ -401,7 +390,8 @@ CONTAINS CALL cp_print_key_section_create(print_key,"cell",& description="controls the output of the cell parameters",& - print_level=medium_print_level, filename="__STD_OUT__",error=error) + print_level=medium_print_level, filename="__STD_OUT__",& + unit_str="angstrom",error=error) CALL section_add_subsection(section,print_key,error=error) CALL section_release(print_key,error=error) @@ -481,13 +471,15 @@ CONTAINS CALL section_release(print_key,error=error) CALL cp_print_key_section_create(print_key,"radii",& - description="controls the output of radii information",& + description="controls the output of radii information",unit_str="angstrom",& print_level=high_print_level, filename="__STD_OUT__",error=error) + CALL keyword_create(keyword, name="core_charges_radii",& description="If the printkey is activated controls the printing of the radii of the core charges",& default_l_val=.TRUE., lone_keyword_l_val=.TRUE., error=error) CALL section_add_keyword(print_key,keyword,error=error) CALL keyword_release(keyword,error=error) + CALL keyword_create(keyword, name="pgf_radii",& description="If the printkey is activated controls the printing of the core gaussian radii",& default_l_val=.TRUE., lone_keyword_l_val=.TRUE., error=error) @@ -518,17 +510,20 @@ CONTAINS default_l_val=.TRUE., lone_keyword_l_val=.TRUE., error=error) CALL section_add_keyword(print_key,keyword,error=error) CALL keyword_release(keyword,error=error) + CALL keyword_create(keyword, name="gth_ppnl_radii",& description="If the printkey is activated controls the printing of the "//& "gth pseudo potential non local radii",& default_l_val=.TRUE., lone_keyword_l_val=.TRUE., error=error) CALL section_add_keyword(print_key,keyword,error=error) CALL keyword_release(keyword,error=error) + CALL keyword_create(keyword, name="gapw_prj_radii",& description="If the printkey is activated controls the printing of the gapw projector radii",& default_l_val=.TRUE., lone_keyword_l_val=.TRUE., error=error) CALL section_add_keyword(print_key,keyword,error=error) CALL keyword_release(keyword,error=error) + CALL section_add_subsection(section,print_key,error=error) CALL section_release(print_key,error=error) @@ -618,7 +613,7 @@ CONTAINS CALL cp_print_key_section_create(print_key,name="STRUCTURE_DATA",& description="Request the printing of special structure data during a structure "//& "optimization (in MOTION%PRINT) or when setting up a subsys (in SUBSYS%PRINT).",& - print_level=high_print_level,filename="__STD_OUT__",error=error) + print_level=high_print_level,filename="__STD_OUT__",unit_str="angstrom",error=error) CALL keyword_create(keyword, name="POSITION", variants=(/"POS"/),& description="Print the position vector of atom a specified by its index",& @@ -859,6 +854,21 @@ CONTAINS n_keywords=1, n_subsections=0, repeats=.FALSE., required=.TRUE.,& error=error) NULLIFY(keyword) + CALL keyword_create(keyword, name="UNIT",& + description='Specify the unit of measurement for the coordinates in input'//& + "All available CP2K units can be used.",& + usage="UNIT angstrom",default_c_val="angstrom",supported_feature=.TRUE.,& + error=error) + CALL section_add_keyword(section,keyword,error=error) + CALL keyword_release(keyword,error=error) + + CALL keyword_create(keyword, name="SCALED",& + description='Specify if the coordinateds in input are scaled.',& + usage="SCALED F",default_l_val=.FALSE.,supported_feature=.TRUE.,& + lone_keyword_l_val=.TRUE.,error=error) + CALL section_add_keyword(section,keyword,error=error) + CALL keyword_release(keyword,error=error) + CALL keyword_create(keyword, name="_DEFAULT_KEYWORD_",& description="The atoms coordinates in xyz format.",repeats=.TRUE.,& usage="H 0.7 0.3 0.3", type_of_var=lchar_t, error=error) @@ -895,6 +905,21 @@ CONTAINS n_keywords=1, n_subsections=0, repeats=.FALSE., required=.TRUE.,& error=error) NULLIFY(keyword) + CALL keyword_create(keyword, name="UNIT",& + description='Specify the unit of measurement for the coordinates in input'//& + "All available CP2K units can be used.",& + usage="UNIT angstrom",default_c_val="angstrom",supported_feature=.TRUE.,& + error=error) + CALL section_add_keyword(section,keyword,error=error) + CALL keyword_release(keyword,error=error) + + CALL keyword_create(keyword, name="SCALED",& + description='Specify if the coordinateds in input are scaled.',& + usage="SCALED F",default_l_val=.FALSE.,supported_feature=.TRUE.,& + lone_keyword_l_val=.TRUE.,error=error) + CALL section_add_keyword(section,keyword,error=error) + CALL keyword_release(keyword,error=error) + CALL keyword_create(keyword, name="_DEFAULT_KEYWORD_",& description="The shell coordinates in xyz format.",repeats=.TRUE.,& usage="at_name rx ry rz at_index", type_of_var=lchar_t, error=error) @@ -931,6 +956,21 @@ CONTAINS n_keywords=1, n_subsections=0, repeats=.FALSE., required=.TRUE.,& error=error) NULLIFY(keyword) + CALL keyword_create(keyword, name="UNIT",& + description='Specify the unit of measurement for the coordinates in input'//& + "All available CP2K units can be used.",& + usage="UNIT angstrom",default_c_val="angstrom",supported_feature=.TRUE.,& + error=error) + CALL section_add_keyword(section,keyword,error=error) + CALL keyword_release(keyword,error=error) + + CALL keyword_create(keyword, name="SCALED",& + description='Specify if the coordinateds in input are scaled.',& + usage="SCALED F",default_l_val=.FALSE.,supported_feature=.TRUE.,& + lone_keyword_l_val=.TRUE.,error=error) + CALL section_add_keyword(section,keyword,error=error) + CALL keyword_release(keyword,error=error) + CALL keyword_create(keyword, name="_DEFAULT_KEYWORD_",& description="The core coordinates in xyz format.",repeats=.TRUE.,& usage="at_name rx ry rz at_index", type_of_var=lchar_t, error=error) @@ -1138,8 +1178,7 @@ CONTAINS CALL keyword_create(keyword, name="GPW_TYPE",& description="Force one type to be treated by the GPW scheme,"//& " whatever are its primitives, even if the GAPW method is used",& - usage="GPW_TYPE",& - default_l_val=.FALSE.,lone_keyword_l_val=.TRUE.,error=error) + usage="GPW_TYPE",default_l_val=.FALSE.,lone_keyword_l_val=.TRUE.,error=error) CALL section_add_keyword(section,keyword,error=error) CALL keyword_release(keyword,error=error) @@ -1670,9 +1709,8 @@ CONTAINS NULLIFY(print_key) CALL cp_print_key_section_create(print_key,"NEIGHBOR_LISTS",& description="Activates the printing of the neighbor lists used"//& - " for generating the connectivity.", & - print_level=high_print_level,filename="",& - error=error) + " for generating the connectivity.", print_level=high_print_level,& + filename="", unit_str="angstrom", error=error) CALL section_add_subsection(section,print_key,error=error) CALL section_release(print_key,error=error) diff --git a/src/kg_core.F b/src/kg_core.F index e3d6d722bb..1f19509643 100644 --- a/src/kg_core.F +++ b/src/kg_core.F @@ -19,16 +19,17 @@ MODULE kg_core USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type + USE cp_units, ONLY: cp_unit_from_cp2k USE distribution_2d_types, ONLY: distribution_2d_type USE erf_fn, ONLY: erfc USE f77_blas + USE input_section_types, ONLY: section_vals_val_get USE kg_energy_types, ONLY: kg_energy_type USE kg_environment_types, ONLY: get_kg_env,& kg_environment_type USE kg_force_types, ONLY: kg_force_type - USE kinds, ONLY: dp,& - dp_size,& - int_size + USE kinds, ONLY: default_string_length,& + dp USE mathconstants, ONLY: oorootpi,& pi,& twopi @@ -38,7 +39,6 @@ MODULE kg_core deallocate_subcell,& local_atoms_type,& subcell_type - USE termination, ONLY: stop_memory USE timings, ONLY: timeset,& timestop #include "cp_common_uses.h" @@ -70,16 +70,19 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'calculate_ecore_rspace', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name + CHARACTER(LEN=default_string_length) :: unit_str INTEGER :: atom_a, atom_b, group, handle, i, iatom, iatom_local, & - iatom_subcell, icell, ikind, istat, j, jatom, jatom_local, jcell, & - jkind, k, kcell, maxatom_local, natom, natom_local_a, natom_local_b, & - nkind, output_unit + iatom_subcell, icell, ikind, j, jatom, jatom_local, jcell, jkind, k, & + kcell, maxatom_local, natom, natom_local_a, natom_local_b, nkind, & + output_unit, stat INTEGER, DIMENSION(3) :: cell_b, ncell, nsubcell, & periodic - LOGICAL :: cell000, include_ab - REAL(KIND=dp) :: aab, dab, eab, ecore_overlap, f, fab, r_skin, rab2, & - rab2_max, rab_max, rootaab, subcells, unit_of_length, zab + LOGICAL :: cell000, failure, include_ab + REAL(KIND=dp) :: aab, conv, dab, eab, & + ecore_overlap, f, fab, & + r_skin, rab2, rab2_max, & + rab_max, rootaab, subcells, & + zab REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: alpha, radius, zeff REAL(KIND=dp), DIMENSION(3) :: deab, r, r_pbc, rab, rb, s, & sab_max, sb, sb_max, sb_min, & @@ -100,6 +103,7 @@ CONTAINS TYPE(subcell_type), DIMENSION(:, :, :), & POINTER :: subcell + failure = .FALSE. NULLIFY(logger) logger => cp_error_get_logger(error) @@ -130,31 +134,25 @@ CONTAINS CALL get_cell(cell=cell,& periodic=periodic,& - subcells=subcells,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) + subcells=subcells) ! Allocate work storage nkind = SIZE(atomic_kind_set) - ALLOCATE (atom(nkind),STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom",nkind*int_size) + ALLOCATE (atom(nkind),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - ALLOCATE (alpha(nkind),STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "alpha",nkind*dp_size) + ALLOCATE (alpha(nkind),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) alpha(:) = 0.0_dp - ALLOCATE (radius(nkind),STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "radius",nkind*dp_size) + ALLOCATE (radius(nkind),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) radius(:) = 0.0_dp - ALLOCATE (zeff(nkind),STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "zeff",nkind*dp_size) + ALLOCATE (zeff(nkind),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) zeff(:) = 0.0_dp ! Initialize the local data structures @@ -187,15 +185,10 @@ CONTAINS IF (natom_local_a > 0) THEN - ALLOCATE (atom(ikind)%list_local_a_index(natom_local_a),STAT=istat) - IF (istat /= 0) THEN - CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%list_local_a_index",& - natom_local_a*int_size) - END IF + ALLOCATE (atom(ikind)%list_local_a_index(natom_local_a),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! Build index vector for mapping - DO iatom_local=1,natom_local_a atom_a = distribution_2d%local_rows(ikind)%array(iatom_local) DO iatom=1,natom @@ -210,12 +203,8 @@ CONTAINS IF (natom_local_b > 0) THEN - ALLOCATE (atom(ikind)%list_local_b_index(natom_local_b),STAT=istat) - IF (istat /= 0) THEN - CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%list_local_b_index",& - natom_local_b*int_size) - END IF + ALLOCATE (atom(ikind)%list_local_b_index(natom_local_b),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! Build index vector for mapping @@ -230,17 +219,11 @@ CONTAINS END DO END IF - ALLOCATE (atom(ikind)%r_pbc(3,natom),STAT=istat) - IF (istat /= 0) THEN - CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%r_pbc",3*natom*dp_size) - END IF + ALLOCATE (atom(ikind)%r_pbc(3,natom),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - ALLOCATE (atom(ikind)%s_pbc(3,natom),STAT=istat) - IF (istat /= 0) THEN - CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%s_pbc",3*natom*dp_size) - END IF + ALLOCATE (atom(ikind)%s_pbc(3,natom),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! Calculate PBC coordinates @@ -257,11 +240,13 @@ CONTAINS output_unit = cp_print_key_unit_nr(logger,kg_env%input,"DFT%PRINT%SUBCELL",& extension=".Log",error=error) + CALL section_vals_val_get(kg_env%input,"DFT%PRINT%SUBCELL%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,/,T2,A,/,/,T3,A,T29,A,T54,A)")& "SUBCELL GRID FOR THE CALCULATION OF THE CORE CHARGE OVERLAP",& "Atomic kind pair","Grid size",& - "Subcell size in "//unit_of_length_name + "Subcell size in "//unit_str END IF ecore_overlap = 0.0_dp @@ -307,7 +292,7 @@ CONTAINS s(:) = 1.0_dp/REAL(nsubcell(:),dp) CALL scaled_to_real(r,s,cell) WRITE (UNIT=output_unit,FMT="(T3,2I8,4X,3I5,6X,3F12.6)")& - ikind,jkind,nsubcell(1:3),r(1:3)/unit_of_length + ikind,jkind,nsubcell(1:3),r(1:3)*conv END IF ! Check, if we have to consider a subcell grid @@ -563,42 +548,34 @@ CONTAINS DO ikind=1,nkind NULLIFY (atom(ikind)%list) IF (ASSOCIATED(atom(ikind)%list_local_a_index)) THEN - DEALLOCATE (atom(ikind)%list_local_a_index,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%list_local_a_index") + DEALLOCATE (atom(ikind)%list_local_a_index,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) END IF IF (ASSOCIATED(atom(ikind)%list_local_b_index)) THEN - DEALLOCATE (atom(ikind)%list_local_b_index,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%list_local_b_index") + DEALLOCATE (atom(ikind)%list_local_b_index,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) END IF IF (ASSOCIATED(atom(ikind)%r_pbc)) THEN - DEALLOCATE (atom(ikind)%r_pbc,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%r_pbc") + DEALLOCATE (atom(ikind)%r_pbc,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) END IF IF (ASSOCIATED(atom(ikind)%s_pbc)) THEN - DEALLOCATE (atom(ikind)%s_pbc,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%s_pbc") + DEALLOCATE (atom(ikind)%s_pbc,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) END IF END DO - DEALLOCATE (atom,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom") + DEALLOCATE (atom,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - DEALLOCATE (alpha,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "alpha") + DEALLOCATE (alpha,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - DEALLOCATE (radius,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "radius") + DEALLOCATE (radius,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - DEALLOCATE (zeff,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "zeff") + DEALLOCATE (zeff,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) CALL mp_sum(ecore_overlap,group) diff --git a/src/kg_gpw_pw_env_methods.F b/src/kg_gpw_pw_env_methods.F index add0ad5e7b..0364d7dd2a 100644 --- a/src/kg_gpw_pw_env_methods.F +++ b/src/kg_gpw_pw_env_methods.F @@ -250,11 +250,8 @@ CONTAINS ! create the cell structure for the molecule CALL cell_create(cell_mol,error=error) - cell_mol%unit_of_length_name = "BOHR" cell_mol%deth = 0.0_dp - cell_mol%unit_of_length = 1.0_dp cell_mol%orthorhombic = .TRUE. - cell_mol%scaled_coordinates = .FALSE. cell_mol%subcells = 2.0_dp cell_mol%perd(:) = 0 cell_mol%hmat(:,:) = 0.0_dp diff --git a/src/kg_neighbor_lists.F b/src/kg_neighbor_lists.F index e6cdffa811..fb4b2cb862 100644 --- a/src/kg_neighbor_lists.F +++ b/src/kg_neighbor_lists.F @@ -18,17 +18,18 @@ MODULE kg_neighbor_lists real_to_scaled USE cp_control_types, ONLY: dft_control_type,& qs_control_type - USE cp_output_handling, ONLY: cp_p_file,& - cp_print_key_finished_output,& - cp_print_key_should_output,& + USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type + USE cp_units, ONLY: cp_unit_from_cp2k USE distribution_1d_types, ONLY: distribution_1d_type USE external_potential_types, ONLY: elp_potential_type,& get_potential,& gth_potential_type USE f77_blas - USE input_section_types, ONLY: section_vals_type + USE input_section_types, ONLY: section_vals_get_subs_vals,& + section_vals_type,& + section_vals_val_get USE kg_environment_types, ONLY: get_kg_env,& kg_environment_type,& set_kg_env @@ -108,15 +109,14 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'build_kg_neighbor_lists1', & routineP = moduleN//':'//routineN - CHARACTER(LEN=default_string_length) :: print_key_path - INTEGER :: atom_a, handle, iatom, iatom_local, ikind, istat, iw, maxatom, & + CHARACTER(LEN=default_string_length) :: unit_str + INTEGER :: atom_a, handle, iatom, iatom_local, ikind, istat, maxatom, & maxatom_local, natom_a, natom_local_a, nkind, output_unit LOGICAL :: elp_potential_present, & - gth_potential_present, & - print_subcell_grid + gth_potential_present LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_present, orb_present, & ppl_present - REAL(dp) :: r_skin + REAL(dp) :: r_skin, unit_conv REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_radius, orb_radius, & ppl_radius REAL(dp), DIMENSION(3) :: r_pbc @@ -135,13 +135,14 @@ CONTAINS DIMENSION(:), POINTER :: sac_ppl, sac_ppl_aux TYPE(particle_type), DIMENSION(:), & POINTER :: particle_set + TYPE(section_vals_type), POINTER :: neighbor_list_section NULLIFY(logger) logger => cp_error_get_logger(error) CALL timeset(routineN,handle) - NULLIFY (atomic_kind) + NULLIFY (atomic_kind, neighbor_list_section) NULLIFY (atomic_kind_set) NULLIFY (cell) NULLIFY (distribution_1d) @@ -152,10 +153,10 @@ CONTAINS NULLIFY (particle_set) NULLIFY (sac_ppl) NULLIFY (sac_ppl_aux) - print_subcell_grid = .FALSE. output_unit = cp_print_key_unit_nr(logger,force_env_section,"DFT%PRINT%SUBCELL",& extension=".Log",error=error) - IF (output_unit>0) print_subcell_grid = .TRUE. + CALL section_vals_val_get(force_env_section,"DFT%PRINT%SUBCELL%UNIT",c_val=unit_str,error=error) + unit_conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) ! *** Set Verlet skin *** @@ -323,10 +324,10 @@ CONTAINS IF (gth_potential_present.OR.elp_potential_present) THEN + neighbor_list_section => section_vals_get_subs_vals(force_env_section,"DFT%PRINT%NEIGHBOR_LISTS",error=error) IF (ANY(ppl_present).AND.ANY(orb_present)) THEN - CALL build_gth_ppl_neighbor_lists(sac_ppl,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& + unit_conv,unit_str,output_unit,& orb_present,ppl_present,& orb_radius,ppl_radius,& name="ORBITAL GTH-PPL",& @@ -334,66 +335,21 @@ CONTAINS CALL set_kg_env(kg_env=kg_env,sac_ppl=sac_ppl,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAC_PPL" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="orb_sac_ppl",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sac_ppl,particle_set,cell,para_env,iw,& - "ORBITAL GTH-PPL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - + CALL write_neighbor_lists(sac_ppl,particle_set,cell,para_env,neighbor_list_section,& + "/SAC_PPL","orb_sac_ppl","ORBITAL GTH-PPL",error) END IF IF (ANY(ppl_present).AND.ANY(aux_present)) THEN - CALL build_gth_ppl_neighbor_lists(sac_ppl_aux,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& + unit_conv,unit_str,output_unit,& aux_present,ppl_present,& aux_radius,ppl_radius,& name="AUXILIARY ORBITAL GTH-PPL") CALL set_kg_env(kg_env=kg_env,sac_ppl_aux=sac_ppl_aux,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAC_PPL" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="aux_sac_ppl",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sac_ppl,particle_set,cell,para_env,iw,& - "AUXILIARY ORBITAL GTH-PPL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - + CALL write_neighbor_lists(sac_ppl,particle_set,cell,para_env,neighbor_list_section,& + "/SAC_PPL","aux_sac_ppl","AUXILIARY ORBITAL GTH-PPL",error) END IF END IF diff --git a/src/mixed_environment.F b/src/mixed_environment.F index b6f441aec8..add0180bbd 100644 --- a/src/mixed_environment.F +++ b/src/mixed_environment.F @@ -122,7 +122,7 @@ CONTAINS CALL get_cell (cell, abc=abc) ! Print the cell parameters *** - CALL write_cell ( cell, subsys_section, cell_ref, error) + CALL write_cell ( cell, subsys_section, cell_ref, error=error) ! Topology CALL topology_control ( atomic_kind_set, particle_set, molecule_kind_set, molecule_set,& diff --git a/src/particle_types.F b/src/particle_types.F index 8a30713b34..e2ad74aa3f 100644 --- a/src/particle_types.F +++ b/src/particle_types.F @@ -24,6 +24,7 @@ MODULE particle_types pbc USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr + USE cp_units, ONLY: cp_unit_from_cp2k USE f77_blas USE input_constants, ONLY: dump_atomic,& dump_dcd,& @@ -658,10 +659,9 @@ CONTAINS routineN = 'write_fist_particle_coordinates', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: name + CHARACTER(LEN=default_string_length) :: name, unit_str INTEGER :: iatom, ikind, iw, natom - REAL(KIND=dp) :: mass, qeff, unit_of_length + REAL(KIND=dp) :: conv, mass, qeff TYPE(cp_logger_type), POINTER :: logger NULLIFY(logger) @@ -669,14 +669,11 @@ CONTAINS iw = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%ATOMIC_COORDINATES",extension=".coordLog",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%ATOMIC_COORDINATES%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (iw>0) THEN - - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) - WRITE (UNIT=iw,FMT="(/,/,T2,A)")& - "MODULE FIST: ATOMIC COORDINATES IN "//TRIM(unit_of_length_name) + "MODULE FIST: ATOMIC COORDINATES IN "//TRIM(unit_str) WRITE (UNIT=iw,& FMT="(/,T3,A,7X,2(A1,11X),A1,8X,A8,5X,A6,/)")& "Atom Kind ATM_TYP","X","Y","Z"," q(eff)"," Mass" @@ -691,7 +688,7 @@ CONTAINS WRITE (UNIT=iw,& FMT="(T2,I5,1X,I4,3X,A4,3X,3F12.6,4X,F6.2,2X,F11.4)")& iatom,ikind,name,& - particle_set(iatom)%r(1:3)/unit_of_length,qeff,mass/massunit + particle_set(iatom)%r(1:3)*conv,qeff,mass/massunit END DO WRITE (iw,'(/)') END IF @@ -717,9 +714,9 @@ CONTAINS TYPE(cp_error_type), INTENT(INOUT) :: error CHARACTER(LEN=2) :: element_symbol - CHARACTER(LEN=8) :: unit_of_length_name + CHARACTER(LEN=default_string_length) :: unit_str INTEGER :: iatom, ikind, iw, natom, z - REAL(KIND=dp) :: mass, unit_of_length, zeff + REAL(KIND=dp) :: conv, mass, zeff TYPE(cp_logger_type), POINTER :: logger NULLIFY(logger) @@ -727,14 +724,11 @@ CONTAINS iw = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%ATOMIC_COORDINATES",extension=".coordLog",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%ATOMIC_COORDINATES%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (iw>0) THEN - - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) - WRITE (UNIT=iw,FMT="(/,/,T2,A)")& - "MODULE "//TRIM(label)//": ATOMIC COORDINATES IN "//TRIM(unit_of_length_name) + "MODULE "//TRIM(label)//": ATOMIC COORDINATES IN "//TRIM(unit_str) WRITE (UNIT=iw,& FMT="(/,T3,A,7X,2(A1,11X),A1,8X,A8,5X,A6,/)")& "Atom Kind Element","X","Y","Z"," Z(eff)"," Mass" @@ -750,7 +744,7 @@ CONTAINS WRITE (UNIT=iw,& FMT="(T2,I5,1X,I4,3X,A2,2X,I3,3F12.6,4X,F6.2,2X,F11.4)")& iatom,ikind,element_symbol,z,& - particle_set(iatom)%r(1:3)/unit_of_length,zeff,mass/massunit + particle_set(iatom)%r(1:3)*conv,zeff,mass/massunit END DO WRITE (iw,'(/)') END IF @@ -777,11 +771,11 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'write_particle_distances', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name + CHARACTER(LEN=default_string_length) :: unit_str INTEGER :: iatom, iw, jatom, natom, stat INTEGER, DIMENSION(3) :: periodic LOGICAL :: failure - REAL(KIND=dp) :: dab, unit_of_length + REAL(KIND=dp) :: conv, dab REAL(KIND=dp), ALLOCATABLE, & DIMENSION(:, :) :: distance_matrix REAL(KIND=dp), DIMENSION(3) :: rab @@ -793,32 +787,27 @@ CONTAINS iw = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%INTERATOMIC_DISTANCES",extension=".distLog",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%INTERATOMIC_DISTANCES%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (iw>0) THEN - - CALL get_cell(cell=cell,& - periodic=periodic,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) - + CALL get_cell(cell=cell, periodic=periodic) natom = SIZE(particle_set) - ALLOCATE (distance_matrix(natom,natom),STAT=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - distance_matrix(:,:) = 0.0_dp DO iatom=1,natom DO jatom=iatom+1,natom rab(:) = pbc(particle_set(iatom)%r(:),& particle_set(jatom)%r(:),cell) dab = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3)) - distance_matrix(iatom,jatom) = dab/unit_of_length + distance_matrix(iatom,jatom) = dab*conv distance_matrix(jatom,iatom) = distance_matrix(iatom,jatom) END DO END DO ! *** Print the distance matrix *** WRITE (UNIT=iw,FMT="(/,/,T2,A)")& - "INTERATOMIC DISTANCES IN "//TRIM(unit_of_length_name) + "INTERATOMIC DISTANCES IN "//TRIM(unit_str) CALL write_particle_matrix(distance_matrix,particle_set,iw,error=error) END IF @@ -900,14 +889,13 @@ CONTAINS CHARACTER(LEN=*), PARAMETER :: routineN = 'write_structure_data', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: string + CHARACTER(LEN=default_string_length) :: string, unit_str INTEGER :: handle, i, iw, n, natom, & wrk1(1), wrk2(2), wrk3(3), & wrk4(4) INTEGER, DIMENSION(:), POINTER :: atomic_indices LOGICAL :: failure, unique - REAL(KIND=dp) :: dab, unit_of_length + REAL(KIND=dp) :: conv, dab REAL(KIND=dp), DIMENSION(3) :: rab, rbc, rcd TYPE(cp_logger_type), POINTER :: logger TYPE(section_vals_type), POINTER :: section @@ -925,11 +913,9 @@ CONTAINS extension=".coordLog",& error=error) + CALL section_vals_val_get(input_section,"PRINT%STRUCTURE_DATA%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (iw > 0) THEN - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) - natom = SIZE(particle_set) section => section_vals_get_subs_vals(section_vals=input_section,& subsection_name="PRINT%STRUCTURE_DATA",& @@ -943,7 +929,7 @@ CONTAINS error=error) IF (n > 0) THEN WRITE (UNIT=iw,FMT="(/,T3,A,/)")& - "Position vector r(i) of atom i in "//TRIM(unit_of_length_name) + "Position vector r(i) of atom i in "//TRIM(unit_str) DO i=1,n CALL section_vals_val_get(section_vals=section,& keyword_name="POSITION",& @@ -959,7 +945,7 @@ CONTAINS IF (((wrk1(1)>=1).AND.(wrk1(SIZE(wrk1))<=natom)).AND.unique) THEN WRITE (UNIT=iw,FMT="(T3,A,T20,A,3F13.6)")& "r"//TRIM(string),"=",& - pbc(particle_set(atomic_indices(1))%r(1:3),cell)/unit_of_length + pbc(particle_set(atomic_indices(1))%r(1:3),cell)*conv ELSE WRITE (UNIT=iw,FMT="(T3,A)")& "Invalid atomic index "//TRIM(string)//" specified. Print request is ignored." @@ -975,7 +961,7 @@ CONTAINS IF (n > 0) THEN WRITE (UNIT=iw,FMT="(/,T3,A,/)")& "Distance vector r(i,j) between the atom i and j in "//& - TRIM(unit_of_length_name) + TRIM(unit_str) DO i=1,n CALL section_vals_val_get(section_vals=section,& keyword_name="DISTANCE",& @@ -993,8 +979,8 @@ CONTAINS particle_set(atomic_indices(2))%r(:),cell) dab = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3)) WRITE (UNIT=iw,FMT="(T3,A,T20,A,3F13.6,3X,A,F13.6)")& - "r"//TRIM(string),"=",rab(:)/unit_of_length,& - "|r| =",dab/unit_of_length + "r"//TRIM(string),"=",rab(:)*conv,& + "|r| =",dab*conv ELSE WRITE (UNIT=iw,FMT="(T3,A)")& "Invalid atomic indices "//TRIM(string)//" specified. Print request is ignored." diff --git a/src/paw_proj_set_types.F b/src/paw_proj_set_types.F index 2b1bcd2623..2b1b86cc38 100644 --- a/src/paw_proj_set_types.F +++ b/src/paw_proj_set_types.F @@ -310,7 +310,7 @@ CONTAINS paw_proj%nprj(0:maxl) = 0 output_unit = cp_print_key_unit_nr(logger,force_env_section,& - "DFT%PRINT%GAPW/PROJECTORS",extension=".Log",error=error) + "DFT%PRINT%GAPW%PROJECTORS",extension=".Log",error=error) IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,T2,A)")& @@ -559,7 +559,7 @@ CONTAINS ENDDO ! lshell CALL cp_print_key_finished_output(output_unit,logger,force_env_section,& - "DFT%PRINT%GAPW/PROJECTORS",error=error) + "DFT%PRINT%GAPW%PROJECTORS",error=error) ! *** Release the working storage for the current value lshell *** DEALLOCATE(set_radius,STAT=stat) diff --git a/src/qs_core_energies.F b/src/qs_core_energies.F index 4917399706..1548fbe3b0 100644 --- a/src/qs_core_energies.F +++ b/src/qs_core_energies.F @@ -22,13 +22,14 @@ MODULE qs_core_energies USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type + USE cp_units, ONLY: cp_unit_from_cp2k USE distribution_1d_types, ONLY: distribution_1d_type USE distribution_2d_types, ONLY: distribution_2d_type USE erf_fn, ONLY: erfc USE f77_blas - USE kinds, ONLY: dp,& - dp_size,& - int_size + USE input_section_types, ONLY: section_vals_val_get + USE kinds, ONLY: default_string_length,& + dp USE mathconstants, ONLY: oorootpi,& twopi USE message_passing, ONLY: mp_sum @@ -47,8 +48,7 @@ MODULE qs_core_energies next_block_node,& real_block_node_type,& real_matrix_type - USE termination, ONLY: stop_memory,& - stop_program + USE termination, ONLY: stop_program USE timings, ONLY: timeset,& timestop USE virial_methods, ONLY: virial_pair_force @@ -98,12 +98,8 @@ CONTAINS REAL(KIND=dp), DIMENSION(:, :), POINTER :: h_block, p_block TYPE(real_block_node_type), POINTER :: h_block_node, p_block_node -! ------------------------------------------------------------------------- - CALL timeset(routineN,handle) - ecore = 0.0_dp - CALL get_matrix_info(matrix=h,nblock_row=nblock_row) DO iblock_row=1,nblock_row @@ -176,19 +172,22 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'calculate_ecore_overlap', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name + CHARACTER(LEN=default_string_length) :: unit_str INTEGER :: atom_a, atom_b, group, handle, i, iatom, iatom_local, & - iatom_subcell, icell, ikind, istat, j, jatom, jatom_local, jcell, & - jkind, k, kcell, maxatom_local, natom, natom_local_a, natom_local_b, & - nkind, output_unit + iatom_subcell, icell, ikind, j, jatom, jatom_local, jcell, jkind, k, & + kcell, maxatom_local, natom, natom_local_a, natom_local_b, nkind, & + output_unit, stat INTEGER, DIMENSION(3) :: cell_b, ncell, nsubcell, & periodic INTEGER, DIMENSION(:), POINTER :: local_cols_array, & local_rows_array - LOGICAL :: cell000, include_ab, & + LOGICAL :: cell000, failure, include_ab, & only_molecule, use_virial - REAL(KIND=dp) :: aab, dab, eab, ecore_overlap, f, fab, r_skin, rab2, & - rab2_max, rab_max, rootaab, subcells, unit_of_length, zab + REAL(KIND=dp) :: aab, conv, dab, eab, & + ecore_overlap, f, fab, & + r_skin, rab2, rab2_max, & + rab_max, rootaab, subcells, & + zab REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: alpha, radius, zeff REAL(KIND=dp), DIMENSION(3) :: deab, r, r_pbc, rab, rb, s, & sab_max, sb, sb_max, sb_min, & @@ -211,8 +210,7 @@ CONTAINS POINTER :: subcell TYPE(virial_type), POINTER :: virial -! ------------------------------------------------------------------------- - + failure = .FALSE. NULLIFY(logger) logger => cp_error_get_logger(error) @@ -233,9 +231,7 @@ CONTAINS IF (PRESENT(molecular)) only_molecule = molecular ! Set Verlet skin - r_skin = 0.0_dp - CALL get_qs_env(qs_env=qs_env,& atomic_kind_set=atomic_kind_set,& cell=cell,& @@ -248,33 +244,26 @@ CONTAINS CALL get_cell(cell=cell,& periodic=periodic,& - subcells=subcells,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) + subcells=subcells) ! Allocate work storage - nkind = SIZE(atomic_kind_set) use_virial = virial%pv_availability.AND.(.NOT.virial%pv_numer) - ALLOCATE (atom(nkind),STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom",nkind*int_size) + ALLOCATE (atom(nkind),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - ALLOCATE (alpha(nkind),STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "alpha",nkind*dp_size) + ALLOCATE (alpha(nkind),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) alpha(:) = 0.0_dp - ALLOCATE (radius(nkind),STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "radius",nkind*dp_size) + ALLOCATE (radius(nkind),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) radius(:) = 0.0_dp - ALLOCATE (zeff(nkind),STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "zeff",nkind*int_size) + ALLOCATE (zeff(nkind),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) zeff(:) = 0.0_dp ! Initialize the local data structures @@ -316,15 +305,10 @@ CONTAINS IF (natom_local_a > 0) THEN - ALLOCATE (atom(ikind)%list_local_a_index(natom_local_a),STAT=istat) - IF (istat /= 0) THEN - CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%list_local_a_index",& - natom_local_a*int_size) - END IF + ALLOCATE (atom(ikind)%list_local_a_index(natom_local_a),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! Build index vector for mapping - DO iatom_local=1,natom_local_a atom_a = local_rows_array(iatom_local) DO iatom=1,natom @@ -339,12 +323,8 @@ CONTAINS IF (natom_local_b > 0) THEN - ALLOCATE (atom(ikind)%list_local_b_index(natom_local_b),STAT=istat) - IF (istat /= 0) THEN - CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%list_local_b_index",& - natom_local_b*int_size) - END IF + ALLOCATE (atom(ikind)%list_local_b_index(natom_local_b),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! Build index vector for mapping @@ -360,17 +340,11 @@ CONTAINS END IF - ALLOCATE (atom(ikind)%r_pbc(3,natom),STAT=istat) - IF (istat /= 0) THEN - CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%r_pbc",3*natom*dp_size) - END IF + ALLOCATE (atom(ikind)%r_pbc(3,natom),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - ALLOCATE (atom(ikind)%s_pbc(3,natom),STAT=istat) - IF (istat /= 0) THEN - CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%s_pbc",3*natom*dp_size) - END IF + ALLOCATE (atom(ikind)%s_pbc(3,natom),STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ! Calculate PBC coordinates @@ -387,11 +361,13 @@ CONTAINS output_unit = cp_print_key_unit_nr(logger,qs_env%input,"DFT%PRINT%SUBCELL",& extension=".Log",error=error) + CALL section_vals_val_get(qs_env%input,"DFT%PRINT%SUBCELL%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (output_unit > 0) THEN WRITE (UNIT=output_unit,FMT="(/,/,T2,A,/,/,T3,A,T29,A,T54,A)")& "SUBCELL GRID FOR THE CALCULATION OF THE CORE CHARGE OVERLAP",& "Atomic kind pair","Grid size",& - "Subcell size in "//unit_of_length_name + "Subcell size in "//unit_str END IF ecore_overlap = 0.0_dp @@ -437,7 +413,7 @@ CONTAINS s(:) = 1.0_dp/REAL(nsubcell(:),KIND=dp) CALL scaled_to_real(r,s,cell) WRITE (UNIT=output_unit,FMT="(T3,2I8,4X,3I5,6X,3F12.6)")& - ikind,jkind,nsubcell(1:3),r(1:3)/unit_of_length + ikind,jkind,nsubcell(1:3),r(1:3)*conv END IF ! Check, if we have to consider a subcell grid @@ -698,42 +674,34 @@ CONTAINS DO ikind=1,nkind NULLIFY (atom(ikind)%list) IF (ASSOCIATED(atom(ikind)%list_local_a_index)) THEN - DEALLOCATE (atom(ikind)%list_local_a_index,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%list_local_a_index") + DEALLOCATE (atom(ikind)%list_local_a_index,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) END IF IF (ASSOCIATED(atom(ikind)%list_local_b_index)) THEN - DEALLOCATE (atom(ikind)%list_local_b_index,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%list_local_b_index") + DEALLOCATE (atom(ikind)%list_local_b_index,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) END IF IF (ASSOCIATED(atom(ikind)%r_pbc)) THEN - DEALLOCATE (atom(ikind)%r_pbc,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%r_pbc") + DEALLOCATE (atom(ikind)%r_pbc,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) END IF IF (ASSOCIATED(atom(ikind)%s_pbc)) THEN - DEALLOCATE (atom(ikind)%s_pbc,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom(ikind)%s_pbc") + DEALLOCATE (atom(ikind)%s_pbc,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) END IF END DO - DEALLOCATE (atom,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "atom") + DEALLOCATE (atom,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - DEALLOCATE (alpha,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "alpha") + DEALLOCATE (alpha,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - DEALLOCATE (radius,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "radius") + DEALLOCATE (radius,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) - DEALLOCATE (zeff,STAT=istat) - IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& - "zeff") + DEALLOCATE (zeff,STAT=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) CALL mp_sum(ecore_overlap,group) diff --git a/src/qs_interactions.F b/src/qs_interactions.F index 04d4d7018c..06262c34be 100644 --- a/src/qs_interactions.F +++ b/src/qs_interactions.F @@ -20,19 +20,20 @@ MODULE qs_interactions USE basis_set_types, ONLY: get_gto_basis_set,& gto_basis_set_type,& set_gto_basis_set - USE cell_types, ONLY: cell_type,& - get_cell + USE cell_types, ONLY: cell_type USE cp_control_types, ONLY: qs_control_type,& semi_empirical_control_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr + USE cp_units, ONLY: cp_unit_from_cp2k USE external_potential_types, ONLY: all_potential_type,& elp_potential_type,& get_potential,& gth_potential_type,& set_potential USE f77_blas - USE input_section_types, ONLY: section_vals_type + USE input_section_types, ONLY: section_vals_type,& + section_vals_val_get USE kinds, ONLY: default_string_length,& dp USE orbital_pointers, ONLY: coset @@ -553,10 +554,9 @@ CONTAINS TYPE(cp_error_type), INTENT(inout) :: error CHARACTER(LEN=10) :: bas - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: name + CHARACTER(LEN=default_string_length) :: name, unit_str INTEGER :: ikind, nkind, output_unit - REAL(KIND=dp) :: kind_radius, unit_of_length + REAL(KIND=dp) :: conv, kind_radius TYPE(atomic_kind_type), POINTER :: atomic_kind TYPE(cp_logger_type), POINTER :: logger TYPE(gto_basis_set_type), POINTER :: orb_basis_set @@ -566,18 +566,15 @@ CONTAINS NULLIFY(orb_basis_set) bas="ORBITAL " - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) - nkind = SIZE(atomic_kind_set) - ! *** Print the kind radii *** output_unit = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%RADII/KIND_RADII",extension=".Log",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%RADII%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,T2,A,T56,A,T63,A,T75,A)")& - "RADII: "//TRIM(bas)//" BASIS in "//TRIM(unit_of_length_name),& + "RADII: "//TRIM(bas)//" BASIS in "//TRIM(unit_str),& "Kind","Label","Radius" DO ikind=1,nkind atomic_kind => atomic_kind_set(ikind) @@ -588,7 +585,7 @@ CONTAINS CALL get_gto_basis_set(gto_basis_set=orb_basis_set,& kind_radius=kind_radius) WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T69,F12.6)")& - ikind,name,kind_radius/unit_of_length + ikind,name,kind_radius*conv ELSE WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T72,A9)")& ikind,name,"no basis" @@ -614,11 +611,9 @@ CONTAINS TYPE(section_vals_type), POINTER :: subsys_section TYPE(cp_error_type), INTENT(inout) :: error - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: name + CHARACTER(LEN=default_string_length) :: name, unit_str INTEGER :: ikind, nkind, output_unit - REAL(KIND=dp) :: core_charge_radius, & - unit_of_length + REAL(KIND=dp) :: conv, core_charge_radius TYPE(all_potential_type), POINTER :: all_potential TYPE(atomic_kind_type), POINTER :: atomic_kind TYPE(cp_logger_type), POINTER :: logger @@ -629,14 +624,13 @@ CONTAINS logger => cp_error_get_logger(error) output_unit = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%RADII/CORE_CHARGE_RADII",extension=".Log",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%RADII%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (output_unit>0) THEN - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) nkind = SIZE(atomic_kind_set) WRITE (UNIT=output_unit,FMT="(/,T2,A,T56,A,T63,A,T75,A)")& "RADII: CORE CHARGE DISTRIBUTIONS in "//& - TRIM(unit_of_length_name),"Kind","Label","Radius" + TRIM(unit_str),"Kind","Label","Radius" DO ikind=1,nkind atomic_kind => atomic_kind_set(ikind) CALL get_atomic_kind(atomic_kind=atomic_kind,& @@ -648,17 +642,17 @@ CONTAINS CALL get_potential(potential=all_potential,& core_charge_radius=core_charge_radius) WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T69,F12.6)")& - ikind,name,core_charge_radius/unit_of_length + ikind,name,core_charge_radius*conv ELSE IF (ASSOCIATED(elp_potential)) THEN CALL get_potential(potential=elp_potential,& core_charge_radius=core_charge_radius) WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T69,F12.6)")& - ikind,name,core_charge_radius/unit_of_length + ikind,name,core_charge_radius*conv ELSE IF (ASSOCIATED(gth_potential)) THEN CALL get_potential(potential=gth_potential,& core_charge_radius=core_charge_radius) WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T69,F12.6)")& - ikind,name,core_charge_radius/unit_of_length + ikind,name,core_charge_radius*conv END IF END DO END IF @@ -682,14 +676,12 @@ CONTAINS TYPE(cp_error_type), INTENT(inout) :: error CHARACTER(LEN=10) :: bas - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: name + CHARACTER(LEN=default_string_length) :: name, unit_str INTEGER :: ikind, ipgf, iset, nkind, & nset, output_unit INTEGER, DIMENSION(:), POINTER :: npgf - REAL(KIND=dp) :: kg_radius, kind_radius, & - short_kind_radius, & - unit_of_length + REAL(KIND=dp) :: conv, kg_radius, kind_radius, & + short_kind_radius REAL(KIND=dp), DIMENSION(:), POINTER :: set_radius REAL(KIND=dp), DIMENSION(:, :), POINTER :: pgf_radius TYPE(atomic_kind_type), POINTER :: atomic_kind @@ -710,18 +702,16 @@ CONTAINS CALL stop_program("write_pgf_orb_radii","undefined basis type") END IF - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) - nkind = SIZE(atomic_kind_set) ! *** Print the kind radii *** output_unit = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%RADII/KIND_RADII",extension=".Log",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%RADII%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,T2,A,T46,A,T53,A,T63,A,T72,A)")& - "RADII: "//TRIM(bas)//" BASIS in "//TRIM(unit_of_length_name),& + "RADII: "//TRIM(bas)//" BASIS in "//TRIM(unit_str),& "Kind","Label","Radius","OCE/KG Radius" DO ikind=1,nkind atomic_kind => atomic_kind_set(ikind) @@ -748,8 +738,8 @@ CONTAINS END IF IF(ASSOCIATED(aux_basis_set).OR.ASSOCIATED(orb_basis_set)) THEN WRITE (UNIT=output_unit,FMT="(T45,I5,T53,A5,T59,F12.6,T73,F12.6,/,T73,F12.6)")& - ikind,name,kind_radius/unit_of_length,short_kind_radius/unit_of_length,& - kg_radius/unit_of_length + ikind,name,kind_radius*conv,short_kind_radius*conv,& + kg_radius*conv ELSE WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T72,A9)")& ikind,name,"no basis" @@ -765,7 +755,7 @@ CONTAINS IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,T2,A,T51,A,T57,A,T65,A,T75,A)")& "RADII: SHELL SETS OF "//TRIM(bas)//" BASIS in "//& - TRIM(unit_of_length_name),"Kind","Label","Set","Radius" + TRIM(unit_str),"Kind","Label","Set","Radius" DO ikind=1,nkind atomic_kind => atomic_kind_set(ikind) IF ( bas(1:3) == "ORB" ) THEN @@ -791,7 +781,7 @@ CONTAINS END IF IF(ASSOCIATED(aux_basis_set).OR.ASSOCIATED(orb_basis_set)) THEN WRITE (UNIT=output_unit,FMT="(T50,I5,T57,A5,(T63,I5,T69,F12.6))")& - ikind,name,(iset,set_radius(iset)/unit_of_length,iset=1,nset) + ikind,name,(iset,set_radius(iset)*conv,iset=1,nset) ELSE WRITE (UNIT=output_unit,FMT="(T50,I5,T58,A5,T73,A8)")& ikind,name,"no basis" @@ -806,7 +796,7 @@ CONTAINS IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,T2,A,T51,A,T57,A,T65,A,T75,A)")& "RADII: PRIMITIVE GAUSSIANS OF "//TRIM(bas)//" BASIS in "//& - TRIM(unit_of_length_name),"Kind","Label","Set","Radius" + TRIM(unit_str),"Kind","Label","Set","Radius" DO ikind=1,nkind atomic_kind => atomic_kind_set(ikind) IF ( bas(1:3) == "ORB" ) THEN @@ -836,7 +826,7 @@ CONTAINS DO iset=1,nset WRITE (UNIT=output_unit,FMT="(T50,I5,T57,A5,T63,I5,(T69,F12.6))")& ikind,name,iset,& - (pgf_radius(ipgf,iset)/unit_of_length,ipgf=1,npgf(iset)) + (pgf_radius(ipgf,iset)*conv,ipgf=1,npgf(iset)) END DO ELSE WRITE (UNIT=output_unit,FMT="(T50,I5,T58,A5,T73,A8)")& @@ -864,10 +854,9 @@ CONTAINS TYPE(section_vals_type), POINTER :: subsys_section TYPE(cp_error_type), INTENT(inout) :: error - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: name + CHARACTER(LEN=default_string_length) :: name, unit_str INTEGER :: ikind, nkind, output_unit - REAL(KIND=dp) :: ppl_radius, unit_of_length + REAL(KIND=dp) :: conv, ppl_radius TYPE(atomic_kind_type), POINTER :: atomic_kind TYPE(cp_logger_type), POINTER :: logger TYPE(elp_potential_type), POINTER :: elp_potential @@ -877,14 +866,13 @@ CONTAINS logger => cp_error_get_logger(error) output_unit = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%RADII/GTH_PPL_RADII",extension=".Log",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%RADII%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (output_unit>0) THEN - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) nkind = SIZE(atomic_kind_set) WRITE (UNIT=output_unit,FMT="(/,T2,A,T56,A,T63,A,T75,A)")& "RADII: LOCAL PART OF GTH/ELP PP in "//& - TRIM(unit_of_length_name),"Kind","Label","Radius" + TRIM(unit_str),"Kind","Label","Radius" DO ikind=1,nkind atomic_kind => atomic_kind_set(ikind) CALL get_atomic_kind(atomic_kind=atomic_kind,& @@ -895,12 +883,12 @@ CONTAINS CALL get_potential(potential=gth_potential,& ppl_radius=ppl_radius) WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T69,F12.6)")& - ikind,name,ppl_radius/unit_of_length + ikind,name,ppl_radius*conv ELSE IF (ASSOCIATED(elp_potential)) THEN CALL get_potential(potential=elp_potential,& ppl_radius=ppl_radius) WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T69,F12.6)")& - ikind,name,ppl_radius/unit_of_length + ikind,name,ppl_radius*conv END IF END DO END IF @@ -924,10 +912,9 @@ CONTAINS TYPE(section_vals_type), POINTER :: subsys_section TYPE(cp_error_type), INTENT(inout) :: error - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: name + CHARACTER(LEN=default_string_length) :: name, unit_str INTEGER :: ikind, nkind, output_unit - REAL(KIND=dp) :: ppnl_radius, unit_of_length + REAL(KIND=dp) :: conv, ppnl_radius TYPE(atomic_kind_type), POINTER :: atomic_kind TYPE(cp_logger_type), POINTER :: logger TYPE(gth_potential_type), POINTER :: gth_potential @@ -936,14 +923,13 @@ CONTAINS logger => cp_error_get_logger(error) output_unit = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%RADII/GTH_PPNL_RADII",extension=".Log",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%RADII%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (output_unit>0) THEN - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) nkind = SIZE(atomic_kind_set) WRITE (UNIT=output_unit,FMT="(/,T2,A,T56,A,T63,A,T75,A)")& "RADII: NON-LOCAL PART OF GTH PP in "//& - TRIM(unit_of_length_name),"Kind","Label","Radius" + TRIM(unit_str),"Kind","Label","Radius" DO ikind=1,nkind atomic_kind => atomic_kind_set(ikind) CALL get_atomic_kind(atomic_kind=atomic_kind,& @@ -953,7 +939,7 @@ CONTAINS CALL get_potential(potential=gth_potential,& ppnl_radius=ppnl_radius) WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T69,F12.6)")& - ikind,name,ppnl_radius/unit_of_length + ikind,name,ppnl_radius*conv END IF END DO END IF @@ -973,11 +959,10 @@ CONTAINS TYPE(section_vals_type), POINTER :: subsys_section TYPE(cp_error_type), INTENT(inout) :: error - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: name + CHARACTER(LEN=default_string_length) :: name, unit_str INTEGER :: ikind, nkind, output_unit LOGICAL :: paw_atom - REAL(KIND=dp) :: rcprj, unit_of_length + REAL(KIND=dp) :: conv, rcprj TYPE(atomic_kind_type), POINTER :: atomic_kind TYPE(cp_logger_type), POINTER :: logger TYPE(paw_proj_set_type), POINTER :: paw_proj_set @@ -986,14 +971,13 @@ CONTAINS logger => cp_error_get_logger(error) output_unit = cp_print_key_unit_nr(logger,subsys_section,& "PRINT%RADII/GAPW_PRJ_RADII",extension=".Log",error=error) + CALL section_vals_val_get(subsys_section,"PRINT%RADII%UNIT",c_val=unit_str,error=error) + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) IF (output_unit>0) THEN - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) nkind = SIZE(atomic_kind_set) WRITE (UNIT=output_unit,FMT="(/,T2,A,T56,A,T63,A,T75,A)")& "RADII: ONE CENTER PROJECTORS in "//& - TRIM(unit_of_length_name),"Kind","Label","Radius" + TRIM(unit_str),"Kind","Label","Radius" DO ikind=1,nkind atomic_kind => atomic_kind_set(ikind) CALL get_atomic_kind(atomic_kind=atomic_kind,& @@ -1004,7 +988,7 @@ CONTAINS CALL get_paw_proj_set(paw_proj_set=paw_proj_set,& rcprj=rcprj) WRITE (UNIT=output_unit,FMT="(T55,I5,T63,A5,T69,F12.6)")& - ikind,name,rcprj/unit_of_length + ikind,name,rcprj*conv END IF END DO END IF diff --git a/src/qs_linres_nmr_utils.F b/src/qs_linres_nmr_utils.F index e8e6302a8e..79e4615cac 100644 --- a/src/qs_linres_nmr_utils.F +++ b/src/qs_linres_nmr_utils.F @@ -18,6 +18,7 @@ !> \author MI ! ***************************************************************************** MODULE qs_linres_nmr_utils + USE atomic_kind_types, ONLY: atomic_kind_type USE cell_types, ONLY: cell_type,& pbc @@ -31,7 +32,8 @@ MODULE qs_linres_nmr_utils USE cp_parser_types, ONLY: cp_parser_type,& parser_create,& parser_release - USE cp_units, ONLY: cp_unit_to_cp2k + USE cp_units, ONLY: cp_unit_from_cp2k,& + cp_unit_to_cp2k USE f77_blas USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& @@ -204,7 +206,7 @@ CONTAINS nmr_env%chi_SI2ppmcgs = 6.022045_dp/1.0E+2_dp ! Chi to Shift: 10^-30 * 2/3 mu_0 / Omega * 1/ppm nmr_env%chi_SI2shiftppm = 1.0E-30_dp * 8.37758041E-7_dp/ & - & (cell%deth /cell%unit_of_length**3*1.0E-30_dp) * 1.0E+6_dp + (cp_unit_from_cp2k(cell%deth,"angstrom^3",error=error)*1.0E-30_dp) * 1.0E+6_dp IF(output_unit>0) THEN IF(nmr_env%do_nics) THEN diff --git a/src/qs_neighbor_lists.F b/src/qs_neighbor_lists.F index 2459c94a42..f439c1399a 100644 --- a/src/qs_neighbor_lists.F +++ b/src/qs_neighbor_lists.F @@ -31,6 +31,7 @@ MODULE qs_neighbor_lists cp_print_key_should_output,& cp_print_key_unit_nr USE cp_para_types, ONLY: cp_para_env_type + USE cp_units, ONLY: cp_unit_from_cp2k USE distribution_1d_types, ONLY: distribution_1d_type USE distribution_2d_types, ONLY: distribution_2d_type USE ewald_environment_types, ONLY: ewald_env_get,& @@ -40,7 +41,8 @@ MODULE qs_neighbor_lists gth_potential_type USE f77_blas USE input_constants, ONLY: xc_vdw_fun_pairpot - USE input_section_types, ONLY: section_vals_type,& + USE input_section_types, ONLY: section_vals_get_subs_vals,& + section_vals_type,& section_vals_val_get USE kinds, ONLY: default_string_length,& dp,& @@ -101,20 +103,16 @@ MODULE qs_neighbor_lists END TYPE subcell_type ! Global parameters - CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_neighbor_lists' ! private counter, used to version qs neighbor lists - INTEGER, SAVE, PRIVATE :: last_qs_neighbor_list_id_nr=0 ! Public data types - PUBLIC :: local_atoms_type,& subcell_type ! Public subroutines - PUBLIC :: allocate_subcell,& build_gth_ppl_neighbor_lists,& build_qs_neighbor_lists,& @@ -141,19 +139,20 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'build_qs_neighbor_lists', & routineP = moduleN//':'//routineN - CHARACTER(LEN=default_string_length) :: print_key_path + CHARACTER(LEN=default_string_length) :: print_key_path, unit_str INTEGER :: atom_a, handle, iatom, iatom_local, ikind, imol, istat, iw, & jkind, maxatom, maxatom_local, natom_a, natom_local_a, natom_local_b, & nkind, output_unit INTEGER, DIMENSION(:), POINTER :: local_cols_array, & local_rows_array - LOGICAL :: all_pairs_list, all_potential_present, cls, epr, & + LOGICAL :: all_pairs_list, all_potential_present, cls, epr, failure, & gth_potential_present, mic, molecule_only, nmr, paw_atom, & - paw_atom_present, print_subcell_grid, rho0_present + paw_atom_present, rho0_present LOGICAL, ALLOCATABLE, DIMENSION(:) :: all_present, aux_fit_present, & aux_present, oce_present, orb_present, ppl_present, ppnl_present, & Qlm_present, semi_present - REAL(dp) :: alpha, r_skin, rcprj + REAL(dp) :: alpha, r_skin, rcprj, & + unit_conv REAL(dp), ALLOCATABLE, DIMENSION(:) :: all_pot_rad, aux_fit_radius, & c_radius, oce_radius, orb_rad_3c, orb_radius, ppl_radius, ppnl_radius, & short_aux_fit_radius, short_orb_radius, V0hmv0s_radius @@ -188,12 +187,14 @@ CONTAINS TYPE(qs_dispersion_type), POINTER :: dispersion_env TYPE(rho0_mpole_type), POINTER :: rho0_mpole TYPE(rhoz_type), DIMENSION(:), POINTER :: rhoz_set + TYPE(section_vals_type), POINTER :: neighbor_list_section CALL timeset(routineN,handle) + failure = .FALSE. NULLIFY(logger) logger => cp_error_get_logger(error) - NULLIFY (atomic_kind) + NULLIFY (atomic_kind, neighbor_list_section) NULLIFY (atomic_kind_set) NULLIFY (cell) NULLIFY (distribution_2d) @@ -217,17 +218,16 @@ CONTAINS NULLIFY (sab_vdw) NULLIFY (sab_aux_fit) NULLIFY (sab_aux_fit_vs_orb) -! *** SCP NULLIFY (sab_scp) -! *** SCP - print_subcell_grid = .FALSE. output_unit = cp_print_key_unit_nr(logger=logger,& basis_section=force_env_section,& print_key_path="DFT%PRINT%SUBCELL",& extension=".Log",& error=error) - IF (output_unit > 0) print_subcell_grid = .TRUE. + CALL section_vals_val_get(force_env_section,"DFT%PRINT%SUBCELL%UNIT",c_val=unit_str,error=error) + unit_conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) + neighbor_list_section => section_vals_get_subs_vals(force_env_section,"DFT%PRINT%NEIGHBOR_LISTS",error=error) molecule_only = .FALSE. IF (PRESENT(molecular)) molecule_only = molecular @@ -654,13 +654,13 @@ CONTAINS IF (molecule_only) THEN CALL build_restricted_neighbor_lists(sab_orb,atom,cell,r_skin,& - maxatom_local,print_subcell_grid,& + maxatom_local,unit_conv,unit_str,& output_unit,orb_present,orb_present,& orb_radius,orb_radius,& name="ORBITAL ORBITAL") ELSE CALL build_neighbor_lists(sab_orb,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& + unit_conv,unit_str,output_unit,& orb_present,orb_present,orb_radius,orb_radius,& name="ORBITAL ORBITAL",& l3c_oce=paw_atom_present,& @@ -670,23 +670,27 @@ CONTAINS ! Put the generated neighbor lists into the QS environment CALL set_qs_env(qs_env=qs_env,sab_orb=sab_orb,error=error) + ! Dump neighbor list if requested + CALL write_neighbor_lists(sab_orb,particle_set,cell,para_env,neighbor_list_section,& + "/SAB_ORB","sab_orb","ORBITAL ORBITAL",error) + IF( qs_env%dft_control%do_wfn_fitting ) THEN IF (molecule_only) THEN ! *** this needs to be checked CALL build_restricted_neighbor_lists(sab_aux_fit,atom,cell,r_skin,& - maxatom_local,print_subcell_grid,& + maxatom_local,unit_conv,unit_str,& output_unit,aux_fit_present,aux_fit_present,& aux_fit_radius,aux_fit_radius,& name="AUX_FIT_ORBITAL AUX_FIT_ORBITAL") ELSE CALL build_neighbor_lists(sab_aux_fit,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& + unit_conv,unit_str,output_unit,& aux_fit_present,aux_fit_present,aux_fit_radius,aux_fit_radius,& name="AUX_FIT_ORBITAL AUX_FIT_ORBITAL",& l3c_oce=paw_atom_present,& l3c_rho0=rho0_present,mic=mic) CALL build_neighbor_lists(sab_aux_fit_asymm,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& + unit_conv,unit_str,output_unit,& aux_fit_present,aux_fit_present,aux_fit_radius,aux_fit_radius,& name="AUX_FIT_ORBITAL AUX_FIT_ORBITAL_ASYMM",& l3c_oce=paw_atom_present,& @@ -698,13 +702,13 @@ CONTAINS IF (molecule_only) THEN ! *** This needs to be checked CALL build_restricted_neighbor_lists(sab_aux_fit_vs_orb,atom,cell,r_skin,& - maxatom_local,print_subcell_grid,& + maxatom_local,unit_conv,unit_str,& output_unit,aux_fit_present,orb_present,& aux_fit_radius,orb_radius,& name="AUX_FIT_ORBITAL AUX_FIT_ORBITAL") ELSE CALL build_neighbor_lists(sab_aux_fit_vs_orb,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& + unit_conv,unit_str,output_unit,& aux_fit_present,orb_present,aux_fit_radius,orb_radius,& name="ORBITAL AUX_FIT_ORBITAL",& l3c_oce=paw_atom_present,& @@ -714,92 +718,23 @@ CONTAINS END IF ! Put the generated neighbor lists into the QS environment - CALL set_qs_env(qs_env=qs_env,sab_aux_fit=sab_aux_fit,error=error) CALL set_qs_env(qs_env=qs_env,sab_aux_fit_vs_orb=sab_aux_fit_vs_orb,error=error) CALL set_qs_env(qs_env=qs_env,sab_aux_fit_asymm=sab_aux_fit_asymm,error=error) + + ! Dump neighbor list if requested + CALL write_neighbor_lists(sab_aux_fit,particle_set,cell,para_env,neighbor_list_section,& + "/SAB_AUX_FIT","sab_aux_fit","AUX_FIT_ORBITAL AUX_FIT_ORBITAL",error) + CALL write_neighbor_lists(sab_aux_fit_vs_orb,particle_set,cell,para_env,neighbor_list_section,& + "/SAB_AUX_FIT_VS_ORB","sab_aux_fit_vs_orb","ORBITAL AUX_FIT_ORBITAL",error) END IF - - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAB_ORB" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sab_orb",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sab_orb,particle_set,cell,para_env,iw,& - "ORBITAL ORBITAL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAB_AUX_FIT" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sab_aux_fit",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sab_aux_fit,particle_set,cell,para_env,iw,& - "AUX_FIT_ORBITAL AUX_FIT_ORBITAL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAB_AUX_FIT_VS_ORB" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sab_aux_fit_vs_orb",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sab_aux_fit_vs_orb,particle_set,cell,para_env,iw,& - "ORBITAL AUX_FIT_ORBITAL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - - ! Build orbital-orbital list containing all the pairs, to be used with ! non-symmetric operators. Beware: the cutoff of the orbital-orbital overlap ! might be not optimal. It should be verified for each operator. IF(all_pairs_list) THEN CALL build_neighbor_lists(sab_all,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& + unit_conv,unit_str,output_unit,& orb_present,orb_present,orb_radius,orb_radius,& name="ALL_ORBITAL ORBITAL",& l3c_oce=paw_atom_present,& @@ -812,174 +747,59 @@ CONTAINS ! Build orbital GTH-PPL operator overlap list IF (gth_potential_present) THEN - IF (ANY(ppl_present)) THEN - CALL build_gth_ppl_neighbor_lists(sac_ppl,atom,cell,r_skin,& - maxatom_local,print_subcell_grid,& + maxatom_local,unit_conv,unit_str,& output_unit,orb_present,ppl_present,& orb_radius,ppl_radius,& name="ORBITAL GTH-PPL") ! Put the generated neighbor lists into the QS environment - CALL set_qs_env(qs_env=qs_env,sac_ppl=sac_ppl,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAC_PPL" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sac_ppl",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sac_ppl,particle_set,cell,para_env,iw,& - "ORBITAL GTH-PPL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - + ! Dump neighbor list if requested + CALL write_neighbor_lists(sac_ppl,particle_set,cell,para_env,neighbor_list_section,& + "/SAC_PPL","sac_ppl","ORBITAL GTH-PPL",error) END IF IF (ANY(ppnl_present)) THEN - CALL build_gth_ppnl_neighbor_lists(sac_ppnl,sbc_ppnl,atom,cell,r_skin,& - maxatom,maxatom_local,print_subcell_grid,& + maxatom,maxatom_local,unit_conv,unit_str,& output_unit,orb_present,ppnl_present,& orb_radius,ppnl_radius,& name="ORBITAL GTH-PPNL") ! Put the generated neighbor lists into the QS environment - CALL set_qs_env(qs_env=qs_env,sac_ppnl=sac_ppnl,sbc_ppnl=sbc_ppnl,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAC_PPNL" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sac_ppnl",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sac_ppnl,particle_set,cell,para_env,iw,& - "ORBITAL(A) GTH-PPNL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SBC_PPNL" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sbc_ppnl",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sbc_ppnl,particle_set,cell,para_env,iw,& - "ORBITAL(B) GTH-PPNL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF + ! Dump neighbor list if requested + CALL write_neighbor_lists(sac_ppnl,particle_set,cell,para_env,neighbor_list_section,& + "/SAC_PPNL","sac_ppnl","ORBITAL(A) GTH-PPNL",error) + CALL write_neighbor_lists(sbc_ppnl,particle_set,cell,para_env,neighbor_list_section,& + "/SBC_PPNL","sbc_ppnl","ORBITAL(B) GTH-PPNL",error) END IF - END IF ! Build orbital-orbital GAPW projector overlap list IF (paw_atom_present) THEN - IF (ANY(oce_present)) THEN - CALL build_gth_ppnl_neighbor_lists(sac_oce,sbc_oce,atom,cell,r_skin,& - maxatom,maxatom_local,print_subcell_grid,& + maxatom,maxatom_local,unit_conv,unit_str,& output_unit,orb_present,oce_present,& -! orb_radius,oce_radius,& short_orb_radius,oce_radius,& name="ORBITAL PAW-PRJ") ! Put the generated neighbor lists into the QS environment - CALL set_qs_env(qs_env=qs_env,sac_oce=sac_oce,sbc_oce=sbc_oce,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAC_OCE" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sac_oce",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sac_oce,particle_set,cell,para_env,iw,& - "ORBITAL(A) PAW-PRJ",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SBC_OCE" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sbc_oce",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sbc_oce,particle_set,cell,para_env,iw,& - "ORBITAL(B) PAW-PRJ",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF + ! Dump neighbor list if requested + CALL write_neighbor_lists(sac_oce,particle_set,cell,para_env,neighbor_list_section,& + "/SAC_OCE","sac_oce","ORBITAL(A) PAW-PRJ",error) + CALL write_neighbor_lists(sbc_oce,particle_set,cell,para_env,neighbor_list_section,& + "/SBC_OCE","sbc_oce","ORBITAL(B) PAW-PRJ",error) END IF END IF @@ -995,39 +815,21 @@ CONTAINS ! Build the neighbor lists for the Hartree terms CALL build_neighbor_lists(sab_2c,atom,cell,r_skin,maxatom_local,& - .FALSE.,output_unit,semi_present,semi_present,& + unit_conv,unit_str,output_unit,semi_present,semi_present,& c_radius,c_radius,& name="HARTREE INTERACTIONS") CALL set_qs_env(qs_env=qs_env,sab_2c=sab_2c,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAB_2C" - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sab_2c",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sab_2c,particle_set,cell,para_env,iw,& - "HARTREE INTERACTIONS",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF + + ! Dump neighbor list if requested + CALL write_neighbor_lists(sab_2c,particle_set,cell,para_env,neighbor_list_section,& + "/SAB_2C","sab_2c","HARTREE INTERACTIONS",error) + DEALLOCATE (semi_present,STAT=istat) IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& "semi_present") DEALLOCATE (c_radius,STAT=istat) IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,& "c_radius") -! *** SCP ELSEIF (qs_env%dft_control%scp) THEN IF ( qs_env%dft_control%scp_control%dispersion ) THEN ALLOCATE (c_radius(nkind),STAT=istat) @@ -1038,37 +840,20 @@ CONTAINS END DO CALL build_neighbor_lists(sab_scp,atom,cell,r_skin,maxatom_local,& - .FALSE.,output_unit,aux_present,aux_present,& + unit_conv,unit_str,output_unit,aux_present,aux_present,& c_radius,c_radius,name="SCP_DISPERSION") ! Put the generated neighbor lists into the QS environment CALL set_qs_env(qs_env=qs_env,sab_scp=sab_scp,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAB_SCP" - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sab_scp",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sab_scp,particle_set,cell,para_env,iw,& - "SCP DISPERSION PAIR POTENTIAL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF + + ! Dump neighbor list if requested + CALL write_neighbor_lists(sab_scp,particle_set,cell,para_env,neighbor_list_section,& + "/SAB_SCP","sab_scp","SCP DISPERSION PAIR POTENTIAL",error) + DEALLOCATE (c_radius,STAT=istat) IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,"c_radius") END IF -! *** SCP ELSEIF (qs_env%dft_control%qs_control%dftb) THEN ! Build the neighbor lists for the DFTB repulsive pair-potential @@ -1090,33 +875,17 @@ CONTAINS END DO mic=.TRUE. CALL build_neighbor_lists(sab_2c,atom,cell,r_skin,maxatom_local,& - .FALSE.,output_unit,orb_present,orb_present,& + unit_conv,unit_str,output_unit,orb_present,orb_present,& orb_radius,orb_radius,pair_radius=ab_radius,& mic=mic,& name="DFTB REPULSIVE PAIR POTENTIAL") ! Put the generated neighbor lists into the QS environment CALL set_qs_env(qs_env=qs_env,sab_2c=sab_2c,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAB_2C" - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sab_2c",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sab_2c,particle_set,cell,para_env,iw,& - "DFTB REPULSIVE PAIR POTENTIAL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF + + ! Dump neighbor list if requested + CALL write_neighbor_lists(sab_2c,particle_set,cell,para_env,neighbor_list_section,& + "/SAB_2C","sab_2c","DFTB REPULSIVE PAIR POTENTIAL",error) + DEALLOCATE(ab_radius,STAT=istat) IF (istat /= 0) CALL stop_memory(routineN,moduleN,__LINE__,"ab_radius") @@ -1129,7 +898,7 @@ CONTAINS CALL ewald_env_get ( ewald_env, alpha=alpha ) c_radius = 0.5_dp*SQRT(-LOG(3.5_dp*alpha**3*1.e-12_dp))/alpha CALL build_neighbor_lists(sac_3c,atom,cell,r_skin,maxatom_local,& - .FALSE.,output_unit,orb_present,orb_present,& + unit_conv,unit_str,output_unit,orb_present,orb_present,& c_radius,c_radius,mic=mic,name="EWALD OVERLAP") ! Put the generated neighbor lists into the QS environment CALL set_qs_env(qs_env=qs_env,sac_3c=sac_3c,error=error) @@ -1150,7 +919,7 @@ CONTAINS END DO CALL build_neighbor_lists(sab_vdw,atom,cell,r_skin,maxatom_local,& - .FALSE.,output_unit,orb_present,orb_present,& + unit_conv,unit_str,output_unit,orb_present,orb_present,& c_radius,c_radius,name="DISPERSION") ! Put the generated neighbor lists into the QS environment CALL set_qs_env(qs_env=qs_env,sab_vdw=sab_vdw,error=error) @@ -1169,7 +938,7 @@ CONTAINS c_radius(:) = dispersion_env%rc_disp CALL build_neighbor_lists(sab_vdw,atom,cell,r_skin,maxatom_local,& - .FALSE.,output_unit,orb_present,orb_present,& + unit_conv,unit_str,output_unit,orb_present,orb_present,& c_radius,c_radius,name="DISPERSION") ! Put the generated neighbor lists into the QS environment CALL set_qs_env(qs_env=qs_env,sab_vdw=sab_vdw,error=error) @@ -1186,7 +955,7 @@ CONTAINS ! Vh(rho0_h)rho0_h - Vh(rho0_s)rho0_s CALL build_neighbor_lists(sab_2c,atom,cell,r_skin,maxatom_local,& - .FALSE.,output_unit,Qlm_present,Qlm_present,& + unit_conv,unit_str,output_unit,Qlm_present,Qlm_present,& V0hmV0s_radius,V0hmV0s_radius,& name="TWO-CENTER ORBITAL V_HARTREE_LOCAL") @@ -1194,29 +963,9 @@ CONTAINS CALL set_qs_env(qs_env=qs_env,sab_2c=sab_2c,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAB_2C" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sab_2c",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sab_2c,particle_set,cell,para_env,iw,& - "TWO-CENTER ORBITAL V_HARTREE_LOCAL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF + ! Dump neighbor list if requested + CALL write_neighbor_lists(sab_2c,particle_set,cell,para_env,neighbor_list_section,& + "/SAB_2C","sab_2c","TWO-CENTER ORBITAL V_HARTREE_LOCAL",error) ! Build the neighbor lists for the 3-centers Hartree_local terms ! Vh(rho0_h-rho0_s) rho_soft @@ -1241,63 +990,20 @@ CONTAINS ! These two potentials should be very short ranged CALL build_gth_ppnl_neighbor_lists(sac_3c,sbc_3c,atom,cell,r_skin,& - maxatom,maxatom_local,print_subcell_grid,& + maxatom,maxatom_local,unit_conv,unit_str,& output_unit,orb_present,Qlm_present,& orb_rad_3c,V0hmV0s_radius,& name="THREE-CENTER ORBITAL V_HARTREE_LOCAL") ! Put the generated neighbor lists into the QS environment - CALL set_qs_env(qs_env=qs_env,sac_3c=sac_3c,sbc_3c=sbc_3c,error=error) - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SAC_3C" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sac_3c",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sac_3c,particle_set,cell,para_env,iw,& - "THREE-CENTER ORBITAL(A) V_HARTREE_LOCAL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF - - print_key_path = "DFT%PRINT%NEIGHBOR_LISTS/SBC_3C" - - IF (BTEST(cp_print_key_should_output(logger%iter_info,force_env_section,& - print_key_path,error=error),& - cp_p_file)) THEN - iw = cp_print_key_unit_nr(logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - extension=".out",& - middle_name="sbc_3c",& - local=.TRUE.,& - log_filename=.FALSE.,& - file_position="REWIND",& - error=error) - CALL write_neighbor_lists(sac_3c,particle_set,cell,para_env,iw,& - "THREE-CENTER ORBITAL(B) V_HARTREE_LOCAL",error) - CALL cp_print_key_finished_output(unit_nr=iw,& - logger=logger,& - basis_section=force_env_section,& - print_key_path=print_key_path,& - local=.TRUE.,& - error=error) - END IF + ! Dump neighbor list if requested + CALL write_neighbor_lists(sac_3c,particle_set,cell,para_env,neighbor_list_section,& + "/SAC_3C","sac_3c","THREE-CENTER ORBITAL(A) V_HARTREE_LOCAL",error) + CALL write_neighbor_lists(sac_3c,particle_set,cell,para_env,neighbor_list_section,& + "/SBC_3C","sbc_3c","THREE-CENTER ORBITAL(B) V_HARTREE_LOCAL",error) END IF ! Print particle distribution @@ -1443,10 +1149,8 @@ CONTAINS !> \version 1.0 ! ***************************************************************************** SUBROUTINE build_neighbor_lists(ab,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& - present_a,present_b,radius_a,radius_b,& - pair_radius,& - name,l3c_oce,l3c_rho0,mic,symmetric) + unit_conv, unit_str, output_unit, present_a,present_b,radius_a,radius_b,& + pair_radius, name,l3c_oce,l3c_rho0,mic,symmetric) TYPE(neighbor_list_set_p_type), & DIMENSION(:), POINTER :: ab @@ -1455,7 +1159,8 @@ CONTAINS TYPE(cell_type), POINTER :: cell REAL(dp), INTENT(IN) :: r_skin INTEGER, INTENT(IN) :: maxatom_local - LOGICAL, INTENT(IN) :: print_subcell_grid + REAL(dp), INTENT(IN) :: unit_conv + CHARACTER(LEN=*), INTENT(IN) :: unit_str INTEGER, INTENT(IN) :: output_unit LOGICAL, DIMENSION(:), INTENT(IN) :: present_a, present_b REAL(dp), DIMENSION(:), INTENT(IN) :: radius_a, radius_b @@ -1468,7 +1173,6 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'build_neighbor_lists', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name INTEGER :: atom_a, atom_b, handle, i, iab, iatom, iatom_local, & iatom_subcell, icell, ikind, istat, j, jatom, jatom_local, jcell, & jkind, k, kcell, natom_local_a, natom_local_b, nkind @@ -1478,7 +1182,7 @@ CONTAINS my_l3c_rho0, my_mic, & my_symmetric REAL(dp) :: rab2, rab2_max, rab_max, & - subcells, unit_of_length + subcells REAL(dp), DIMENSION(3) :: r, rab, rb, s, sab_max, sb, & sb_max, sb_min, sb_pbc TYPE(neighbor_list_p_type), & @@ -1487,12 +1191,8 @@ CONTAINS TYPE(subcell_type), DIMENSION(:, :, :), & POINTER :: subcell -! ------------------------------------------------------------------------- - CALL timeset(routineN,handle) - ! Deallocate the old neighbor list structure - IF (ASSOCIATED(ab)) THEN DO iab=1,SIZE(ab) CALL deallocate_neighbor_list_set(ab(iab)%neighbor_list_set) @@ -1525,17 +1225,14 @@ CONTAINS CALL get_cell(cell=cell,& periodic=periodic,& - subcells=subcells,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) + subcells=subcells) ! Print headline - - IF (print_subcell_grid) THEN + IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,/,T2,A,/,/,T3,A,T29,A,T54,A)")& "SUBCELL GRID FOR THE "//TRIM(name)//" NEIGHBOR LISTS",& "Atomic kind pair","Grid size",& - "Subcell size in "//unit_of_length_name + "Subcell size in "//TRIM(unit_str) END IF ! Loop over all atomic kind pairs @@ -1585,11 +1282,11 @@ CONTAINS ! Print subcell information for the current atomic kind pair - IF (print_subcell_grid) THEN + IF (output_unit>0) THEN s(:) = 1.0_dp/REAL(nsubcell(:),KIND=dp) CALL scaled_to_real(r,s,cell) WRITE (UNIT=output_unit,FMT="(T3,2I8,4X,3I5,6X,3F12.6)")& - ikind,jkind,nsubcell(1:3),r(1:3)/unit_of_length + ikind,jkind,nsubcell(1:3),r(1:3)*unit_conv END IF CALL allocate_neighbor_list_set(neighbor_list_set=ab(iab)%neighbor_list_set,& @@ -1831,9 +1528,9 @@ CONTAINS !> \version 1.0 ! ***************************************************************************** SUBROUTINE build_restricted_neighbor_lists(ab,atom,cell,r_skin,& - maxatom_local,print_subcell_grid,& - output_unit,present_a,present_b,& - radius_a,radius_b,name) + maxatom_local,unit_conv,unit_str, output_unit,present_a,present_b,& + radius_a,radius_b,name) + TYPE(neighbor_list_set_p_type), & DIMENSION(:), POINTER :: ab TYPE(local_atoms_type), DIMENSION(:), & @@ -1841,7 +1538,8 @@ CONTAINS TYPE(cell_type), POINTER :: cell REAL(dp), INTENT(IN) :: r_skin INTEGER, INTENT(IN) :: maxatom_local - LOGICAL, INTENT(IN) :: print_subcell_grid + REAL(dp), INTENT(IN) :: unit_conv + CHARACTER(LEN=*), INTENT(IN) :: unit_str INTEGER, INTENT(IN) :: output_unit LOGICAL, DIMENSION(:), INTENT(IN) :: present_a, present_b REAL(dp), DIMENSION(:), INTENT(IN) :: radius_a, radius_b @@ -1851,7 +1549,6 @@ CONTAINS routineN = 'build_restricted_neighbor_lists', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name INTEGER :: atom_a, atom_b, handle, i, iab, iatom, iatom_local, & iatom_subcell, ikind, istat, j, jatom, jatom_local, jkind, k, mol_a, & mol_b, natom_local_a, natom_local_b, nkind @@ -1859,7 +1556,7 @@ CONTAINS nsubcell, periodic LOGICAL :: include_ab REAL(dp) :: rab2, rab2_max, rab_max, & - subcells, unit_of_length + subcells REAL(dp), DIMENSION(3) :: r, rab, rb, s, sab_max, sb, & sb_max, sb_min TYPE(neighbor_list_p_type), & @@ -1868,12 +1565,8 @@ CONTAINS TYPE(subcell_type), DIMENSION(:, :, :), & POINTER :: subcell -! ------------------------------------------------------------------------- - CALL timeset(routineN,handle) - ! Deallocate the old neighbor list structure - IF (ASSOCIATED(ab)) THEN DO iab=1,SIZE(ab) CALL deallocate_neighbor_list_set(ab(iab)%neighbor_list_set) @@ -1898,17 +1591,15 @@ CONTAINS CALL get_cell(cell=cell,& periodic=periodic,& - subcells=subcells,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) + subcells=subcells) ! Print headline - IF (print_subcell_grid) THEN + IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,/,T2,A,/,/,T3,A,T29,A,T54,A)")& "SUBCELL GRID FOR THE "//TRIM(name)//" NEIGHBOR LISTS",& "Atomic kind pair","Grid size",& - "Subcell size in "//unit_of_length_name + "Subcell size in "//TRIM(unit_str) END IF ! Loop over all atomic kind pairs @@ -1945,11 +1636,11 @@ CONTAINS ! Print subcell information for the current atomic kind pair - IF (print_subcell_grid) THEN + IF (output_unit>0) THEN s(:) = 1.0_dp/REAL(nsubcell(:),KIND=dp) CALL scaled_to_real(r,s,cell) WRITE (UNIT=output_unit,FMT="(T3,2I8,4X,3I5,6X,3F12.6)")& - ikind,jkind,nsubcell(1:3),r(1:3)/unit_of_length + ikind,jkind,nsubcell(1:3),r(1:3)*unit_conv END IF CALL allocate_neighbor_list_set(neighbor_list_set=ab(iab)%neighbor_list_set,& @@ -2115,10 +1806,8 @@ CONTAINS !> \version 1.0 ! ***************************************************************************** SUBROUTINE build_gth_ppl_neighbor_lists(ac,atom,cell,r_skin,maxatom_local,& - print_subcell_grid,output_unit,& - present_a,present_c,& - radius_a,radius_c,name,& - particle_set) + unit_conv,unit_str,output_unit, present_a,present_c, radius_a,radius_c,name,& + particle_set) TYPE(neighbor_list_set_p_type), & DIMENSION(:), POINTER :: ac @@ -2127,7 +1816,8 @@ CONTAINS TYPE(cell_type), POINTER :: cell REAL(dp), INTENT(IN) :: r_skin INTEGER, INTENT(IN) :: maxatom_local - LOGICAL, INTENT(IN) :: print_subcell_grid + REAL(dp), INTENT(IN) :: unit_conv + CHARACTER(LEN=*), INTENT(IN) :: unit_str INTEGER, INTENT(IN) :: output_unit LOGICAL, DIMENSION(:), INTENT(IN) :: present_a, present_c REAL(dp), DIMENSION(:), INTENT(IN) :: radius_a, radius_c @@ -2138,7 +1828,6 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'build_gth_ppl_neighbor_lists', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name INTEGER :: atom_a, atom_c, handle, i, iac, iatom, iatom_local, & iatom_subcell, icell, ikind, istat, j, jcell, k, katom, kcell, kkind, & natom_c, natom_local_a, nkind @@ -2146,7 +1835,7 @@ CONTAINS nsubcell, periodic LOGICAL :: cell000, exclude REAL(dp) :: rac2, rac2_max, rac_max, & - subcells, unit_of_length + subcells REAL(dp), DIMENSION(3) :: r, rac, rc, s, sac_max, sc, & sc_max, sc_min, sc_pbc TYPE(neighbor_list_p_type), & @@ -2185,17 +1874,15 @@ CONTAINS CALL get_cell(cell=cell,& periodic=periodic,& - subcells=subcells,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) + subcells=subcells) ! Print headline - IF (print_subcell_grid) THEN + IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,/,T2,A,/,/,T3,A,T29,A,T54,A)")& "SUBCELL GRID FOR THE "//TRIM(name)//" NEIGHBOR LISTS",& "Atomic kind pair","Grid size",& - "Subcell size in "//unit_of_length_name + "Subcell size in "//TRIM(unit_str) END IF ! Loop over all atomic kind pairs @@ -2230,11 +1917,11 @@ CONTAINS ! Print subcell information for the current atomic kind pair - IF (print_subcell_grid) THEN + IF (output_unit>0) THEN s(:) = 1.0_dp/REAL(nsubcell(:),KIND=dp) CALL scaled_to_real(r,s,cell) WRITE (UNIT=output_unit,FMT="(T3,2I8,4X,3I5,6X,3F12.6)")& - ikind,kkind,nsubcell(1:3),r(1:3)/unit_of_length + ikind,kkind,nsubcell(1:3),r(1:3)*unit_conv END IF CALL allocate_neighbor_list_set(neighbor_list_set=ac(iac)%neighbor_list_set,& @@ -2486,10 +2173,8 @@ CONTAINS !> \version 1.0 ! ***************************************************************************** SUBROUTINE build_gth_ppnl_neighbor_lists(ac,bc,atom,cell,r_skin,& - maxatom,maxatom_local,& - print_subcell_grid,output_unit,& - present_a,present_c,& - radius_a,radius_c,name) + maxatom,maxatom_local, unit_conv, unit_str, output_unit, present_a,present_c,& + radius_a,radius_c,name) TYPE(neighbor_list_set_p_type), & DIMENSION(:), POINTER :: ac, bc @@ -2498,7 +2183,8 @@ CONTAINS TYPE(cell_type), POINTER :: cell REAL(dp), INTENT(IN) :: r_skin INTEGER, INTENT(IN) :: maxatom, maxatom_local - LOGICAL, INTENT(IN) :: print_subcell_grid + REAL(dp), INTENT(IN) :: unit_conv + CHARACTER(LEN=*), INTENT(IN) :: unit_str INTEGER, INTENT(IN) :: output_unit LOGICAL, DIMENSION(:), INTENT(IN) :: present_a, present_c REAL(dp), DIMENSION(:), INTENT(IN) :: radius_a, radius_c @@ -2508,7 +2194,6 @@ CONTAINS routineN = 'build_gth_ppnl_neighbor_lists', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name INTEGER :: atom_a, atom_c, handle, i, iac, iatom, iatom_local, & iatom_subcell, icell, icell_b, ikind, istat, j, jcell, jcell_b, k, & katom, kcell, kcell_b, kkind, natom_c, natom_local_a, natom_local_b, & @@ -2516,7 +2201,7 @@ CONTAINS INTEGER, DIMENSION(3) :: cell_a, cell_c, ncell, & nsubcell, periodic REAL(dp) :: rac2, rac2_max, rac_max, & - subcells, unit_of_length + subcells REAL(dp), DIMENSION(3) :: r, rac, rc, s, s2r, s_max, & s_min, sac_max, sc, sc_max, & sc_min, sc_pbc @@ -2527,8 +2212,6 @@ CONTAINS TYPE(subcell_type), DIMENSION(:, :, :), & POINTER :: subcell_a, subcell_b -! ------------------------------------------------------------------------- - CALL timeset(routineN,handle) ! Deallocate the old neighbor list structures @@ -2570,17 +2253,15 @@ CONTAINS CALL get_cell(cell=cell,& periodic=periodic,& - subcells=subcells,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) + subcells=subcells) ! Print headline - IF (print_subcell_grid) THEN + IF (output_unit>0) THEN WRITE (UNIT=output_unit,FMT="(/,/,T2,A,/,/,T3,A,T29,A,T54,A)")& "SUBCELL GRID FOR THE"//TRIM(name)//" NEIGHBOR LISTS",& "Atomic kind pair","Grid size",& - "Subcell size in "//unit_of_length_name + "Subcell size in "//TRIM(unit_str) END IF ! Loop over all atomic kind pairs @@ -2625,11 +2306,11 @@ CONTAINS ! Print subcell information for the current atomic kind pair - IF (print_subcell_grid) THEN + IF (output_unit>0) THEN s(:) = 1.0_dp/REAL(nsubcell(:),KIND=dp) CALL scaled_to_real(r,s,cell) WRITE (UNIT=output_unit,FMT="(T3,2I8,4X,3I5,6X,3F12.6)")& - ikind,kkind,nsubcell(1:3),r(1:3)/unit_of_length + ikind,kkind,nsubcell(1:3),r(1:3)*unit_conv END IF CALL allocate_neighbor_list_set(neighbor_list_set=ac(iac)%neighbor_list_set,& @@ -2995,8 +2676,6 @@ CONTAINS c_max, c_min, delta_a, & delta_b, delta_c -! ------------------------------------------------------------------------- - na = nsubcell(1) nb = nsubcell(2) nc = nsubcell(3) @@ -3067,8 +2746,6 @@ CONTAINS INTEGER :: i, istat, j, k -! ------------------------------------------------------------------------- - IF (ASSOCIATED(subcell)) THEN DO k=1,SIZE(subcell,3) @@ -3125,8 +2802,6 @@ CONTAINS TYPE(neighbor_list_set_type), POINTER :: neighbor_list_set TYPE(neighbor_list_type), POINTER :: neighbor_list -! ------------------------------------------------------------------------- - CALL timeset(routineN,handle) group = para_env%group @@ -3249,8 +2924,8 @@ CONTAINS !> (26.06.2003,MK) !> \version 1.0 ! ***************************************************************************** - SUBROUTINE write_neighbor_lists(ab,particle_set,cell,para_env,output_unit,& - name,error) + SUBROUTINE write_neighbor_lists(ab,particle_set,cell,para_env,neighbor_list_section,& + nl_type,middle_name,name,error) TYPE(neighbor_list_set_p_type), & DIMENSION(:), INTENT(IN) :: ab @@ -3258,119 +2933,134 @@ CONTAINS POINTER :: particle_set TYPE(cell_type), POINTER :: cell TYPE(cp_para_env_type), POINTER :: para_env - INTEGER, INTENT(IN) :: output_unit - CHARACTER(LEN=*), INTENT(IN) :: name + TYPE(section_vals_type), POINTER :: neighbor_list_section + CHARACTER(LEN=*), INTENT(IN) :: nl_type, middle_name, name TYPE(cp_error_type), INTENT(inout) :: error - CHARACTER(LEN=8) :: unit_of_length_name - CHARACTER(LEN=default_string_length) :: string + CHARACTER(LEN=default_string_length) :: string, unit_str INTEGER :: atom_a, atom_b, iab, ilist, & - inode, mype, nlist, & + inode, iw, mype, nlist, & nneighbor, nnode INTEGER, DIMENSION(3) :: cell_a, cell_b - LOGICAL :: print_headline - REAL(dp) :: dab, unit_of_length + LOGICAL :: failure, print_headline + REAL(dp) :: dab, unit_conv REAL(dp), DIMENSION(3) :: ra, rab, rb + TYPE(cp_logger_type), POINTER :: logger TYPE(neighbor_list_set_type), POINTER :: neighbor_list_set TYPE(neighbor_list_type), POINTER :: neighbor_list TYPE(neighbor_node_type), POINTER :: neighbor_node -! ------------------------------------------------------------------------- + failure = .FALSE. + NULLIFY(logger) + logger => cp_error_get_logger(error) + IF (BTEST(cp_print_key_should_output(logger%iter_info,neighbor_list_section,& + TRIM(nl_type),error=error),& + cp_p_file)) THEN + iw = cp_print_key_unit_nr(logger=logger,& + basis_section=neighbor_list_section,& + print_key_path=TRIM(nl_type),& + extension=".out",& + middle_name=TRIM(middle_name),& + local=.TRUE.,& + log_filename=.FALSE.,& + file_position="REWIND",& + error=error) + mype = para_env%mepos + CALL section_vals_val_get(neighbor_list_section,"UNIT",c_val=unit_str,error=error) + unit_conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) - mype = para_env%mepos + ! Print headline + string = "" + WRITE (UNIT=string,FMT="(A,I5,A)")& + TRIM(name)//" IN "//TRIM(unit_str)//" (PROCESS",mype,")" + CALL compress(string) + IF (iw > 0) WRITE (UNIT=iw,FMT="(/,/,T2,A)") TRIM(string) - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) + print_headline = .TRUE. - ! Print headline + nneighbor = 0 - string = "" - WRITE (UNIT=string,FMT="(A,I5,A)")& - TRIM(name)//" IN "//TRIM(unit_of_length_name)//" (PROCESS",mype,")" - CALL compress(string) - IF (output_unit > 0) WRITE (UNIT=output_unit,FMT="(/,/,T2,A)") TRIM(string) + DO iab=1,SIZE(ab) - print_headline = .TRUE. + neighbor_list_set => ab(iab)%neighbor_list_set - nneighbor = 0 + IF (.NOT.ASSOCIATED(neighbor_list_set)) CYCLE - DO iab=1,SIZE(ab) + ! Loop over all atoms and their corresponding neighbor lists + CALL get_neighbor_list_set(neighbor_list_set=neighbor_list_set,& + nlist=nlist) - neighbor_list_set => ab(iab)%neighbor_list_set + neighbor_list => first_list(neighbor_list_set) - IF (.NOT.ASSOCIATED(neighbor_list_set)) CYCLE + DO ilist=1,nlist - ! Loop over all atoms and their corresponding neighbor lists + CALL get_neighbor_list(neighbor_list=neighbor_list,& + atom=atom_a,& + cell=cell_a,& + nnode=nnode) - CALL get_neighbor_list_set(neighbor_list_set=neighbor_list_set,& - nlist=nlist) + nneighbor = nneighbor + nnode - neighbor_list => first_list(neighbor_list_set) + IF (iw > 0) THEN - DO ilist=1,nlist + ! Print second part of the headline + IF (print_headline) THEN + WRITE (UNIT=iw,FMT="(/,T3,A,7X,A,2(11X,A),10X,A)")& + "Atom Neighbors Cell(i,j,k)","X","Y","Z","Distance" + print_headline = .FALSE. + END IF - CALL get_neighbor_list(neighbor_list=neighbor_list,& - atom=atom_a,& - cell=cell_a,& - nnode=nnode) + ra(:) = pbc(particle_set(atom_a)%r,cell,cell_a) - nneighbor = nneighbor + nnode + WRITE (UNIT=iw,FMT="(/,T2,I5,3X,I6,3X,3I4,3F12.6)")& + atom_a,nnode,cell_a(1:3),ra(1:3)*unit_conv - IF (output_unit > 0) THEN + ! Direct the work pointer to the start point of the current list - ! Print second part of the headline + neighbor_node => first_node(neighbor_list) - IF (print_headline) THEN - WRITE (UNIT=output_unit,FMT="(/,T3,A,7X,A,2(11X,A),10X,A)")& - "Atom Neighbors Cell(i,j,k)","X","Y","Z","Distance" - print_headline = .FALSE. - END IF + ! Traverse the neighbor list of the current + ! atom and print the stored information - ra(:) = pbc(particle_set(atom_a)%r,cell,cell_a) + DO inode=1,nnode - WRITE (UNIT=output_unit,FMT="(/,T2,I5,3X,I6,3X,3I4,3F12.6)")& - atom_a,nnode,cell_a(1:3),ra(1:3)/unit_of_length + CALL get_neighbor_node(neighbor_node=neighbor_node,& + neighbor=atom_b,& + cell=cell_b,& + r=rab) - ! Direct the work pointer to the start point of the current list + rb(:) = ra(:) + rab(:) + dab = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3)) - neighbor_node => first_node(neighbor_list) + WRITE (UNIT=iw,& + FMT="(T10,I6,3X,3I4,3F12.6,2X,F12.6)")& + atom_b,cell_b(1:3),rb(1:3)*unit_conv,dab*unit_conv - ! Traverse the neighbor list of the current - ! atom and print the stored information + neighbor_node => next(neighbor_node) - DO inode=1,nnode + END DO ! inode - CALL get_neighbor_node(neighbor_node=neighbor_node,& - neighbor=atom_b,& - cell=cell_b,& - r=rab) + END IF - rb(:) = ra(:) + rab(:) - dab = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3)) + neighbor_list => next(neighbor_list) - WRITE (UNIT=output_unit,& - FMT="(T10,I6,3X,3I4,3F12.6,2X,F12.6)")& - atom_b,cell_b(1:3),rb(1:3)/unit_of_length,dab/unit_of_length + END DO ! ilist - neighbor_node => next(neighbor_node) + END DO ! iab - END DO ! inode - - END IF - - neighbor_list => next(neighbor_list) - - END DO ! ilist - - END DO ! iab - - string = "" - WRITE (UNIT=string,FMT="(A,I12,A,I12)")& - "Total number of neighbor interactions for process",mype,":",& - nneighbor - CALL compress(string) - IF (output_unit > 0) WRITE (UNIT=output_unit,FMT="(/,T2,A)") TRIM(string) + string = "" + WRITE (UNIT=string,FMT="(A,I12,A,I12)")& + "Total number of neighbor interactions for process",mype,":",& + nneighbor + CALL compress(string) + IF (iw > 0) WRITE (UNIT=iw,FMT="(/,T2,A)") TRIM(string) + CALL cp_print_key_finished_output(unit_nr=iw,& + logger=logger,& + basis_section=neighbor_list_section,& + print_key_path=TRIM(nl_type),& + local=.TRUE.,& + error=error) + END IF END SUBROUTINE write_neighbor_lists diff --git a/src/qs_rho0_methods.F b/src/qs_rho0_methods.F index f02d8560e2..a7f2f48c54 100644 --- a/src/qs_rho0_methods.F +++ b/src/qs_rho0_methods.F @@ -21,8 +21,10 @@ MODULE qs_rho0_methods USE external_potential_types, ONLY: all_potential_type USE f77_blas USE input_section_types, ONLY: section_vals_get_subs_vals,& - section_vals_type - USE kinds, ONLY: dp + section_vals_type,& + section_vals_val_get + USE kinds, ONLY: default_string_length,& + dp USE mathconstants, ONLY: dfac,& fourpi USE memory_utilities, ONLY: reallocate @@ -329,6 +331,7 @@ MODULE qs_rho0_methods CHARACTER(len=*), PARAMETER :: routineN = 'init_rho0', & routineP = moduleN//':'//routineN + CHARACTER(LEN=default_string_length) :: unit_str INTEGER :: handle, iat, iatom, ikind, istat, l, l_rho1_max, laddg, lmaxg, & max_nr, maxl, maxnset, maxso, nat, natom, nchan_c, nchan_s, nkind, nr, & nset, nsotot, output_unit @@ -563,13 +566,15 @@ MODULE qs_rho0_methods END IF dft_section => section_vals_get_subs_vals(qs_env%input,"DFT",error=error) - output_unit = cp_print_key_unit_nr(logger,dft_section,"PRINT%GAPW/RHO0_INFORMATION",& + output_unit = cp_print_key_unit_nr(logger,dft_section,"PRINT%GAPW%RHO0_INFORMATION",& extension=".Log",error=error) + CALL section_vals_val_get(dft_section,"PRINT%GAPW%RHO0_INFORMATION%UNIT",c_val=unit_str,& + error=error) IF (output_unit>0) THEN - CALL write_rho0_info(rho0_mpole,cell,output_unit,error) + CALL write_rho0_info(rho0_mpole,unit_str,output_unit,error) END IF CALL cp_print_key_finished_output(output_unit,logger,dft_section,& - "PRINT%GAPW/RHO0_INFORMATION",error=error) + "PRINT%GAPW%RHO0_INFORMATION",error=error) CALL timestop(handle) diff --git a/src/qs_rho0_types.F b/src/qs_rho0_types.F index f3a6883761..35f5a20c90 100644 --- a/src/qs_rho0_types.F +++ b/src/qs_rho0_types.F @@ -5,8 +5,7 @@ ! ***************************************************************************** MODULE qs_rho0_types - USE cell_types, ONLY: cell_type,& - get_cell + USE cp_units, ONLY: cp_unit_from_cp2k USE erf_fn, ONLY: erf USE f77_blas USE kinds, ONLY: dp,& @@ -637,25 +636,21 @@ CONTAINS END SUBROUTINE initialize_mpole_rho ! ***************************************************************************** - SUBROUTINE write_rho0_info(rho0_mpole,cell,output_unit,error) + SUBROUTINE write_rho0_info(rho0_mpole,unit_str,output_unit,error) TYPE(rho0_mpole_type), POINTER :: rho0_mpole - TYPE(cell_type), POINTER :: cell + CHARACTER(LEN=*), INTENT(IN) :: unit_str INTEGER, INTENT(in) :: output_unit TYPE(cp_error_type), INTENT(inout) :: error CHARACTER(len=*), PARAMETER :: routineN = 'write_rho0_info', & routineP = moduleN//':'//routineN - CHARACTER(LEN=8) :: unit_of_length_name INTEGER :: ikind, l, nkind - REAL(dp) :: unit_of_length - - CALL get_cell(cell=cell,& - unit_of_length=unit_of_length,& - unit_of_length_name=unit_of_length_name) + REAL(dp) :: conv IF (ASSOCIATED(rho0_mpole)) THEN + conv = cp_unit_from_cp2k(1.0_dp,TRIM(unit_str),error=error) WRITE (UNIT=output_unit,FMT="(/,T5,A,/)") & "*** Compensation density charges data set ***" @@ -677,7 +672,7 @@ CONTAINS nkind = SIZE(rho0_mpole%lmax0_kind,1) DO ikind = 1, nkind WRITE (UNIT=output_unit,FMT="(/,T2,A,T55,I2)")& - "- rho0 max L and radii in "//TRIM(unit_of_length_name)//& + "- rho0 max L and radii in "//TRIM(unit_str)//& " for the atom kind :", ikind WRITE (UNIT=output_unit,FMT="(T2,T20,A,T55,I5)")& @@ -685,19 +680,19 @@ CONTAINS WRITE (UNIT=output_unit,FMT="(T2,T20,A,T55,f20.10)")& "=> radius of Vh(rho0_h-rho0_s): ",& - rho0_mpole%mp_gau(ikind)%r_V0hmV0s/unit_of_length + rho0_mpole%mp_gau(ikind)%r_V0hmV0s*conv WRITE (UNIT=output_unit,FMT="(T2,T20,A,T55,f20.10)")& "=> max radius of g0 hard: ",& - rho0_mpole%mp_gau(ikind)%rpgf0_h/unit_of_length + rho0_mpole%mp_gau(ikind)%rpgf0_h*conv WRITE (UNIT=output_unit,FMT="(T2,T20,A,T55,f20.10)")& "=> max radius of g0 soft: ",& - rho0_mpole%mp_gau(ikind)%rpgf0_s/unit_of_length + rho0_mpole%mp_gau(ikind)%rpgf0_s*conv WRITE (UNIT=output_unit,FMT="(T2,T20,A,T55,f20.10)")& "=> orb_radius for the 3c lists: ",& - rho0_mpole%orb_radius_3c(ikind)/unit_of_length + rho0_mpole%orb_radius_3c(ikind)*conv END DO ! ikind diff --git a/tests/DFTB/regtest-nonscc/MoS.inp b/tests/DFTB/regtest-nonscc/MoS.inp index 17b80823ac..c12b668152 100644 --- a/tests/DFTB/regtest-nonscc/MoS.inp +++ b/tests/DFTB/regtest-nonscc/MoS.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 100.0 100.0 100.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/ch2o-1.inp b/tests/DFTB/regtest-nonscc/ch2o-1.inp index 1dc9400121..a41dee67e0 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-1.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-1.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/ch2o-2.inp b/tests/DFTB/regtest-nonscc/ch2o-2.inp index 27a17aba8d..f3dfe183cc 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-2.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-2.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/ch2o-3.inp b/tests/DFTB/regtest-nonscc/ch2o-3.inp index 44e08112f4..b97c531a04 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-3.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-3.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/ch2o-r.inp b/tests/DFTB/regtest-nonscc/ch2o-r.inp index e0c31e0428..db54eabacf 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-r.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-r.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/h2-1.inp b/tests/DFTB/regtest-nonscc/h2-1.inp index 646f2057a2..0888015174 100644 --- a/tests/DFTB/regtest-nonscc/h2-1.inp +++ b/tests/DFTB/regtest-nonscc/h2-1.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/h2-2.inp b/tests/DFTB/regtest-nonscc/h2-2.inp index ee289ec45e..34ece8045a 100644 --- a/tests/DFTB/regtest-nonscc/h2-2.inp +++ b/tests/DFTB/regtest-nonscc/h2-2.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/h2-3.inp b/tests/DFTB/regtest-nonscc/h2-3.inp index 0137ea4969..599e354db4 100644 --- a/tests/DFTB/regtest-nonscc/h2-3.inp +++ b/tests/DFTB/regtest-nonscc/h2-3.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/h2-4.inp b/tests/DFTB/regtest-nonscc/h2-4.inp index 17854400e3..46c0c35d49 100644 --- a/tests/DFTB/regtest-nonscc/h2-4.inp +++ b/tests/DFTB/regtest-nonscc/h2-4.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/h2o-32_1.inp b/tests/DFTB/regtest-nonscc/h2o-32_1.inp index b78db91d0f..766dcc1bd7 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_1.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_1.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-nonscc/h2o-32_2.inp b/tests/DFTB/regtest-nonscc/h2o-32_2.inp index 0b1db6ff7d..79b1c977c4 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_2.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_2.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-nonscc/h2o-32_3.inp b/tests/DFTB/regtest-nonscc/h2o-32_3.inp index 4403816e49..cea433f458 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_3.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_3.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-nonscc/h2o-32_4.inp b/tests/DFTB/regtest-nonscc/h2o-32_4.inp index ecb42aa48d..7be1b2c0e4 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_4.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_4.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-nonscc/n2.inp b/tests/DFTB/regtest-nonscc/n2.inp index 1b87c57f96..a7052111a7 100644 --- a/tests/DFTB/regtest-nonscc/n2.inp +++ b/tests/DFTB/regtest-nonscc/n2.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-nonscc/s2.inp b/tests/DFTB/regtest-nonscc/s2.inp index 31eda7bd15..93ca81c362 100644 --- a/tests/DFTB/regtest-nonscc/s2.inp +++ b/tests/DFTB/regtest-nonscc/s2.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/H+.inp b/tests/DFTB/regtest-scc/H+.inp index 0743ccd7de..4afe27917f 100644 --- a/tests/DFTB/regtest-scc/H+.inp +++ b/tests/DFTB/regtest-scc/H+.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-1.inp b/tests/DFTB/regtest-scc/ch2o-1.inp index 40f310904d..1a1eb3ac4d 100644 --- a/tests/DFTB/regtest-scc/ch2o-1.inp +++ b/tests/DFTB/regtest-scc/ch2o-1.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-2.inp b/tests/DFTB/regtest-scc/ch2o-2.inp index b36c8af328..e690a64a09 100644 --- a/tests/DFTB/regtest-scc/ch2o-2.inp +++ b/tests/DFTB/regtest-scc/ch2o-2.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-3.inp b/tests/DFTB/regtest-scc/ch2o-3.inp index 7990f1e90e..56d8615dfd 100644 --- a/tests/DFTB/regtest-scc/ch2o-3.inp +++ b/tests/DFTB/regtest-scc/ch2o-3.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-4.inp b/tests/DFTB/regtest-scc/ch2o-4.inp index 78a8f8eedb..ebe721ee00 100644 --- a/tests/DFTB/regtest-scc/ch2o-4.inp +++ b/tests/DFTB/regtest-scc/ch2o-4.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-5.inp b/tests/DFTB/regtest-scc/ch2o-5.inp index dc4a38ec00..cc86d693ea 100644 --- a/tests/DFTB/regtest-scc/ch2o-5.inp +++ b/tests/DFTB/regtest-scc/ch2o-5.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-ot1.inp b/tests/DFTB/regtest-scc/ch2o-ot1.inp index d6885820a7..6533933449 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot1.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot1.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-ot2.inp b/tests/DFTB/regtest-scc/ch2o-ot2.inp index a03392e4f8..b91522994c 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot2.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot2.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-ot3.inp b/tests/DFTB/regtest-scc/ch2o-ot3.inp index 91901e57ec..33f4d828f0 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot3.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot3.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-ot4.inp b/tests/DFTB/regtest-scc/ch2o-ot4.inp index d8b8e8a834..c1d0cae4f6 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot4.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot4.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-ot5.inp b/tests/DFTB/regtest-scc/ch2o-ot5.inp index 52d10e51f6..44218bfcf4 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot5.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot5.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-ot6.inp b/tests/DFTB/regtest-scc/ch2o-ot6.inp index a940d37d2b..b1dc370cb5 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot6.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot6.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-p.inp b/tests/DFTB/regtest-scc/ch2o-p.inp index 7a8f37ee8b..d7f8d63563 100644 --- a/tests/DFTB/regtest-scc/ch2o-p.inp +++ b/tests/DFTB/regtest-scc/ch2o-p.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o-r.inp b/tests/DFTB/regtest-scc/ch2o-r.inp index 642f7e867f..7d4530e54e 100644 --- a/tests/DFTB/regtest-scc/ch2o-r.inp +++ b/tests/DFTB/regtest-scc/ch2o-r.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/ch2o.inp b/tests/DFTB/regtest-scc/ch2o.inp index 642f7e867f..7d4530e54e 100644 --- a/tests/DFTB/regtest-scc/ch2o.inp +++ b/tests/DFTB/regtest-scc/ch2o.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/co.inp b/tests/DFTB/regtest-scc/co.inp index 5e470f1dd5..1839abac58 100644 --- a/tests/DFTB/regtest-scc/co.inp +++ b/tests/DFTB/regtest-scc/co.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/h2o-1.inp b/tests/DFTB/regtest-scc/h2o-1.inp index 44fb6d938f..1c4dfea093 100644 --- a/tests/DFTB/regtest-scc/h2o-1.inp +++ b/tests/DFTB/regtest-scc/h2o-1.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-scc/h2o-2.inp b/tests/DFTB/regtest-scc/h2o-2.inp index cc999c77a0..cb2d2c338a 100644 --- a/tests/DFTB/regtest-scc/h2o-2.inp +++ b/tests/DFTB/regtest-scc/h2o-2.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-scc/h2o-3.inp b/tests/DFTB/regtest-scc/h2o-3.inp index c8d12fc0a2..21b7b606c3 100644 --- a/tests/DFTB/regtest-scc/h2o-3.inp +++ b/tests/DFTB/regtest-scc/h2o-3.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-scc/h2o-4.inp b/tests/DFTB/regtest-scc/h2o-4.inp index 4dc5ffafbc..15ec72de58 100644 --- a/tests/DFTB/regtest-scc/h2o-4.inp +++ b/tests/DFTB/regtest-scc/h2o-4.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-scc/h2o-5.inp b/tests/DFTB/regtest-scc/h2o-5.inp index 5ac2a303a2..e5a1e2b326 100644 --- a/tests/DFTB/regtest-scc/h2o-5.inp +++ b/tests/DFTB/regtest-scc/h2o-5.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM SUBCELLS 10.0 &END CELL &COORD diff --git a/tests/DFTB/regtest-scc/h2o.inp b/tests/DFTB/regtest-scc/h2o.inp index 845a850eb3..aaf3da4d0f 100644 --- a/tests/DFTB/regtest-scc/h2o.inp +++ b/tests/DFTB/regtest-scc/h2o.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-scc/h2o_hb_corr.inp b/tests/DFTB/regtest-scc/h2o_hb_corr.inp index 8484e93b23..4336b3ec72 100644 --- a/tests/DFTB/regtest-scc/h2o_hb_corr.inp +++ b/tests/DFTB/regtest-scc/h2o_hb_corr.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/DFTB/regtest-scc/test-lsd.inp b/tests/DFTB/regtest-scc/test-lsd.inp index db0fc9bc71..711cb74bbe 100644 --- a/tests/DFTB/regtest-scc/test-lsd.inp +++ b/tests/DFTB/regtest-scc/test-lsd.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/EP/32H2O.inp b/tests/EP/32H2O.inp index d422949180..ffc7b8d59e 100644 --- a/tests/EP/32H2O.inp +++ b/tests/EP/32H2O.inp @@ -20,7 +20,6 @@ METHOD EP &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 - UNIT ANGSTROM &END CELL &COORD O 2.280398 9.146539 5.088696 diff --git a/tests/EP/3H2O-ep.inp b/tests/EP/3H2O-ep.inp index 88c4693550..e07ec0309a 100644 --- a/tests/EP/3H2O-ep.inp +++ b/tests/EP/3H2O-ep.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/EP/Ar-ep.inp b/tests/EP/Ar-ep.inp index 6ceab2df87..2c09cfed08 100644 --- a/tests/EP/Ar-ep.inp +++ b/tests/EP/Ar-ep.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/EP/Ar-sys.inp b/tests/EP/Ar-sys.inp index 9aa000b2f8..0ca192aa36 100644 --- a/tests/EP/Ar-sys.inp +++ b/tests/EP/Ar-sys.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/EP/Ar2.inp b/tests/EP/Ar2.inp index 5c1a1b1637..d399c03776 100644 --- a/tests/EP/Ar2.inp +++ b/tests/EP/Ar2.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/EP/H2O-sys.inp b/tests/EP/H2O-sys.inp index a853143b3f..913300f1e1 100644 --- a/tests/EP/H2O-sys.inp +++ b/tests/EP/H2O-sys.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/EP/subAr2.inp b/tests/EP/subAr2.inp index 8dd8a0e7e9..e0a5de2a3d 100644 --- a/tests/EP/subAr2.inp +++ b/tests/EP/subAr2.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/FARMING/regtest-1/dir-1/water.inp b/tests/FARMING/regtest-1/dir-1/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-1/water.inp +++ b/tests/FARMING/regtest-1/dir-1/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FARMING/regtest-1/dir-2/water.inp b/tests/FARMING/regtest-1/dir-2/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-2/water.inp +++ b/tests/FARMING/regtest-1/dir-2/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FARMING/regtest-1/dir-3/water.inp b/tests/FARMING/regtest-1/dir-3/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-3/water.inp +++ b/tests/FARMING/regtest-1/dir-3/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FARMING/regtest-1/dir-4/water.inp b/tests/FARMING/regtest-1/dir-4/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-4/water.inp +++ b/tests/FARMING/regtest-1/dir-4/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FARMING/regtest-1/dir-5/water.inp b/tests/FARMING/regtest-1/dir-5/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-5/water.inp +++ b/tests/FARMING/regtest-1/dir-5/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FARMING/regtest-1/dir-6/water.inp b/tests/FARMING/regtest-1/dir-6/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-6/water.inp +++ b/tests/FARMING/regtest-1/dir-6/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FARMING/regtest-1/dir-7/water.inp b/tests/FARMING/regtest-1/dir-7/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-7/water.inp +++ b/tests/FARMING/regtest-1/dir-7/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FARMING/regtest-1/dir-8/water.inp b/tests/FARMING/regtest-1/dir-8/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-8/water.inp +++ b/tests/FARMING/regtest-1/dir-8/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FARMING/regtest-1/dir-9/water.inp b/tests/FARMING/regtest-1/dir-9/water.inp index 112e52e97d..d7d145ebbd 100644 --- a/tests/FARMING/regtest-1/dir-9/water.inp +++ b/tests/FARMING/regtest-1/dir-9/water.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../water_1.pdb diff --git a/tests/FE/regtest-1/Solv_alch_chng.inp b/tests/FE/regtest-1/Solv_alch_chng.inp index 1dcb2f5b40..eebbd0749c 100644 --- a/tests/FE/regtest-1/Solv_alch_chng.inp +++ b/tests/FE/regtest-1/Solv_alch_chng.inp @@ -78,7 +78,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -110,7 +109,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -142,7 +140,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL diff --git a/tests/FE/regtest-1/Solv_alch_chng_dist.inp b/tests/FE/regtest-1/Solv_alch_chng_dist.inp index 08fae32bd7..5a92a8a636 100644 --- a/tests/FE/regtest-1/Solv_alch_chng_dist.inp +++ b/tests/FE/regtest-1/Solv_alch_chng_dist.inp @@ -79,7 +79,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -111,7 +110,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -143,7 +141,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL diff --git a/tests/FE/regtest-1/Solv_alch_chng_simpl.inp b/tests/FE/regtest-1/Solv_alch_chng_simpl.inp index 3da9501b06..71d813cd85 100644 --- a/tests/FE/regtest-1/Solv_alch_chng_simpl.inp +++ b/tests/FE/regtest-1/Solv_alch_chng_simpl.inp @@ -48,7 +48,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -80,7 +79,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -112,7 +110,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL diff --git a/tests/FE/regtest-2/Solv_alch_chng.inp b/tests/FE/regtest-2/Solv_alch_chng.inp index 5575dafbb2..4d8bc9d9a8 100644 --- a/tests/FE/regtest-2/Solv_alch_chng.inp +++ b/tests/FE/regtest-2/Solv_alch_chng.inp @@ -79,7 +79,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -112,7 +111,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -145,7 +143,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL diff --git a/tests/FE/regtest-3/Solv_alch_chng.inp b/tests/FE/regtest-3/Solv_alch_chng.inp index 087ca9948c..abeefe7e6e 100644 --- a/tests/FE/regtest-3/Solv_alch_chng.inp +++ b/tests/FE/regtest-3/Solv_alch_chng.inp @@ -89,7 +89,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -122,7 +121,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -155,7 +153,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -187,7 +184,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -219,7 +215,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL diff --git a/tests/FE/regtest-3/Solv_alch_chng_res.inp b/tests/FE/regtest-3/Solv_alch_chng_res.inp index aaea30e352..5659d50491 100644 --- a/tests/FE/regtest-3/Solv_alch_chng_res.inp +++ b/tests/FE/regtest-3/Solv_alch_chng_res.inp @@ -89,7 +89,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -122,7 +121,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -155,7 +153,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -187,7 +184,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL @@ -219,7 +215,6 @@ &END TOPOLOGY &CELL ABC 30.9751780 30.8599250 30.7278700 - UNIT ANGSTROM &END CELL &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/C11H24.inp b/tests/Fist/C11H24.inp index 1e8ad91a49..21302c1d12 100644 --- a/tests/Fist/C11H24.inp +++ b/tests/Fist/C11H24.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/H2O-32_NPT.inp b/tests/Fist/H2O-32_NPT.inp index 9176faf1a1..920bf77dad 100644 --- a/tests/Fist/H2O-32_NPT.inp +++ b/tests/Fist/H2O-32_NPT.inp @@ -55,7 +55,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/H2O-32_PME.inp b/tests/Fist/H2O-32_PME.inp index 1561b3d9c6..878d76aa63 100644 --- a/tests/Fist/H2O-32_PME.inp +++ b/tests/Fist/H2O-32_PME.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/H2O-32_SPME.inp b/tests/Fist/H2O-32_SPME.inp index 9abff632dd..f23b64de2c 100644 --- a/tests/Fist/H2O-32_SPME.inp +++ b/tests/Fist/H2O-32_SPME.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/H2O-32_ewald.inp b/tests/Fist/H2O-32_ewald.inp index 736c0b0a47..255b4042fa 100644 --- a/tests/Fist/H2O-32_ewald.inp +++ b/tests/Fist/H2O-32_ewald.inp @@ -53,7 +53,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/aala.inp b/tests/Fist/aala.inp index 92c7e32e4b..8279cb9958 100644 --- a/tests/Fist/aala.inp +++ b/tests/Fist/aala.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20 20 20 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/al2o3.inp b/tests/Fist/al2o3.inp index 476d8f53e6..7911bc588f 100644 --- a/tests/Fist/al2o3.inp +++ b/tests/Fist/al2o3.inp @@ -48,7 +48,6 @@ A 26.2236461476644 0.508235414971433 0.352095900341464 B 15.3935301632910 21.2250717093132 0.339884967068496 C 15.3881435611913 8.04313631389397 19.6199427770879 - UNIT ANGSTROM &END CELL &COORD AL -18.8567449782927 -9.84653151159998 -6.72435609218356 diff --git a/tests/Fist/al2o3_rhombo.inp b/tests/Fist/al2o3_rhombo.inp index 6797557052..cca3e1457b 100644 --- a/tests/Fist/al2o3_rhombo.inp +++ b/tests/Fist/al2o3_rhombo.inp @@ -48,7 +48,6 @@ A 5.128 0.0 0.0 B 2.92661 4.210859 0.0 C 2.92661 1.53001 3.92306 - UNIT ANGSTROM &END CELL &COORD AL 3.865389 2.020786 1.380917 diff --git a/tests/Fist/argon.inp b/tests/Fist/argon.inp index 0d48e8a69d..05aa054b89 100644 --- a/tests/Fist/argon.inp +++ b/tests/Fist/argon.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 17.1580 17.158 17.158 - UNIT ANGSTROM &END CELL &COORD Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 diff --git a/tests/Fist/argon_npt.inp b/tests/Fist/argon_npt.inp index ef64e9c8b5..c5f532d357 100644 --- a/tests/Fist/argon_npt.inp +++ b/tests/Fist/argon_npt.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 17.1580 17.158 17.158 - UNIT ANGSTROM &END CELL &COORD Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 diff --git a/tests/Fist/butane.inp b/tests/Fist/butane.inp index 6375f8e433..d78faed91d 100644 --- a/tests/Fist/butane.inp +++ b/tests/Fist/butane.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/deca_ala.inp b/tests/Fist/deca_ala.inp index 7a89f2a079..84575bcfcb 100644 --- a/tests/Fist/deca_ala.inp +++ b/tests/Fist/deca_ala.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/ethene.inp b/tests/Fist/ethene.inp index f3cec6d0da..59724da762 100644 --- a/tests/Fist/ethene.inp +++ b/tests/Fist/ethene.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME sample_pdb/ethene.pdb diff --git a/tests/Fist/glyala_wat.inp b/tests/Fist/glyala_wat.inp index 367f30a634..e4b3cc5333 100644 --- a/tests/Fist/glyala_wat.inp +++ b/tests/Fist/glyala_wat.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/pot_input.inp b/tests/Fist/pot_input.inp index 1803c72ea0..1ef3ac28a4 100644 --- a/tests/Fist/pot_input.inp +++ b/tests/Fist/pot_input.inp @@ -258,7 +258,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_B diff --git a/tests/Fist/regtest-10/ar3_angvel_zero_000.inp b/tests/Fist/regtest-10/ar3_angvel_zero_000.inp index c0af8b4d82..0b49174b2a 100644 --- a/tests/Fist/regtest-10/ar3_angvel_zero_000.inp +++ b/tests/Fist/regtest-10/ar3_angvel_zero_000.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/Fist/regtest-10/ar3_angvel_zero_001.inp b/tests/Fist/regtest-10/ar3_angvel_zero_001.inp index f696309871..c15856b7c4 100644 --- a/tests/Fist/regtest-10/ar3_angvel_zero_001.inp +++ b/tests/Fist/regtest-10/ar3_angvel_zero_001.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD Ar 6.771300 4.342850 5.545924 diff --git a/tests/Fist/regtest-10/ar3_angvel_zero_002.inp b/tests/Fist/regtest-10/ar3_angvel_zero_002.inp index 81144b024d..dd7e1c806f 100644 --- a/tests/Fist/regtest-10/ar3_angvel_zero_002.inp +++ b/tests/Fist/regtest-10/ar3_angvel_zero_002.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/Fist/regtest-10/nh3-meta-0.inp b/tests/Fist/regtest-10/nh3-meta-0.inp index 12e04c2bc6..254c1189d1 100644 --- a/tests/Fist/regtest-10/nh3-meta-0.inp +++ b/tests/Fist/regtest-10/nh3-meta-0.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-10/nh3-meta-1.inp b/tests/Fist/regtest-10/nh3-meta-1.inp index 3ecda50ea8..15632fedae 100644 --- a/tests/Fist/regtest-10/nh3-meta-1.inp +++ b/tests/Fist/regtest-10/nh3-meta-1.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-10/nh3-meta-2.inp b/tests/Fist/regtest-10/nh3-meta-2.inp index 0e0219ce2d..5ee057f0d2 100644 --- a/tests/Fist/regtest-10/nh3-meta-2.inp +++ b/tests/Fist/regtest-10/nh3-meta-2.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-10/nh3-meta-3.inp b/tests/Fist/regtest-10/nh3-meta-3.inp index 5386c8947d..9791288ec8 100644 --- a/tests/Fist/regtest-10/nh3-meta-3.inp +++ b/tests/Fist/regtest-10/nh3-meta-3.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-10/nh3-meta-4.inp b/tests/Fist/regtest-10/nh3-meta-4.inp index 20459a237c..c80c90722d 100644 --- a/tests/Fist/regtest-10/nh3-meta-4.inp +++ b/tests/Fist/regtest-10/nh3-meta-4.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-10/water_2_angvel_zero_000.inp b/tests/Fist/regtest-10/water_2_angvel_zero_000.inp index 2730a6b2d5..c891e67262 100644 --- a/tests/Fist/regtest-10/water_2_angvel_zero_000.inp +++ b/tests/Fist/regtest-10/water_2_angvel_zero_000.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM PERIODIC NONE &END CELL &TOPOLOGY diff --git a/tests/Fist/regtest-10/water_2_angvel_zero_001.inp b/tests/Fist/regtest-10/water_2_angvel_zero_001.inp index 98a9af6183..113be7d129 100644 --- a/tests/Fist/regtest-10/water_2_angvel_zero_001.inp +++ b/tests/Fist/regtest-10/water_2_angvel_zero_001.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest-10/water_2_angvel_zero_002.inp b/tests/Fist/regtest-10/water_2_angvel_zero_002.inp index 30240e6b61..ab61b0c537 100644 --- a/tests/Fist/regtest-10/water_2_angvel_zero_002.inp +++ b/tests/Fist/regtest-10/water_2_angvel_zero_002.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM PERIODIC NONE &END CELL &TOPOLOGY diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp index 088d067383..6d37eb742b 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp index 38326bdd70..8efa92db06 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp index 54270452ac..43d9d900cb 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 MOL1 diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp index 21c494ce0b..61a1d08030 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp index 1a87b58ef2..f734ef8dd7 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp index ca2791fedf..266b87b17a 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp index 2877c0ecc0..907d02ed34 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp index afb37cca95..05936100f1 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp index 061b875c3c..7ce385e420 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp index 48ac0255bc..d5459745dd 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp index d203977a55..0ebd092cf1 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp index ce1c15d551..e14af81900 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp index 4f2faab9dc..04011aab72 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-12/H2O-constr_1_ext.inp b/tests/Fist/regtest-12/H2O-constr_1_ext.inp index ac59df3ea8..b8827d899c 100644 --- a/tests/Fist/regtest-12/H2O-constr_1_ext.inp +++ b/tests/Fist/regtest-12/H2O-constr_1_ext.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-12/H2O-fixd-rest-2.inp b/tests/Fist/regtest-12/H2O-fixd-rest-2.inp index e4cffdb368..a3706a81b4 100644 --- a/tests/Fist/regtest-12/H2O-fixd-rest-2.inp +++ b/tests/Fist/regtest-12/H2O-fixd-rest-2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-12/H2O-fixd-rest.inp b/tests/Fist/regtest-12/H2O-fixd-rest.inp index 23c4cef342..6299174a25 100644 --- a/tests/Fist/regtest-12/H2O-fixd-rest.inp +++ b/tests/Fist/regtest-12/H2O-fixd-rest.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-12/H2O-restraint_1.inp b/tests/Fist/regtest-12/H2O-restraint_1.inp index 539fdf7900..459a59c25e 100644 --- a/tests/Fist/regtest-12/H2O-restraint_1.inp +++ b/tests/Fist/regtest-12/H2O-restraint_1.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-12/H2O-restraint_1_ext.inp b/tests/Fist/regtest-12/H2O-restraint_1_ext.inp index 9a63c69947..40d78f08fe 100644 --- a/tests/Fist/regtest-12/H2O-restraint_1_ext.inp +++ b/tests/Fist/regtest-12/H2O-restraint_1_ext.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-12/H2O-restraint_2.inp b/tests/Fist/regtest-12/H2O-restraint_2.inp index 1f76698702..d60a678f6d 100644 --- a/tests/Fist/regtest-12/H2O-restraint_2.inp +++ b/tests/Fist/regtest-12/H2O-restraint_2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-12/H2OFe-5_75-3.inp b/tests/Fist/regtest-12/H2OFe-5_75-3.inp index d002a71445..a0db0daf39 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-3.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-3.inp @@ -22,7 +22,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -907,7 +906,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -1792,7 +1790,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 diff --git a/tests/Fist/regtest-12/H2OFe-5_75-4.inp b/tests/Fist/regtest-12/H2OFe-5_75-4.inp index 723936f681..dacf6ee93c 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-4.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-4.inp @@ -23,7 +23,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -908,7 +907,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -1793,7 +1791,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 diff --git a/tests/Fist/regtest-12/H2OFe-5_75-5.inp b/tests/Fist/regtest-12/H2OFe-5_75-5.inp index 8e5b15b02c..197af9db34 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-5.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-5.inp @@ -27,7 +27,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -912,7 +911,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -1797,7 +1795,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 diff --git a/tests/Fist/regtest-12/H2OFe-5_75-6.inp b/tests/Fist/regtest-12/H2OFe-5_75-6.inp index 877e835aa8..6775e785a2 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-6.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-6.inp @@ -27,7 +27,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -912,7 +911,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -1797,7 +1795,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 diff --git a/tests/Fist/regtest-12/H2OFe-5_75-7.inp b/tests/Fist/regtest-12/H2OFe-5_75-7.inp index 13d24f8a33..ade17f0a0b 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-7.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-7.inp @@ -57,7 +57,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -942,7 +941,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 @@ -1827,7 +1825,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 diff --git a/tests/Fist/regtest-12/Si_tersoff.inp b/tests/Fist/regtest-12/Si_tersoff.inp index 9968c523c4..fd736ad867 100644 --- a/tests/Fist/regtest-12/Si_tersoff.inp +++ b/tests/Fist/regtest-12/Si_tersoff.inp @@ -113,7 +113,6 @@ &SUBSYS &CELL ABC 8.13214206 8.06814206 8.06814206 - UNITS ANGSTROM &END CELL &COORD Si -9.1822567991031090E-01 9.9037589403214676E-01 -8.6004838111888948E-01 diff --git a/tests/Fist/regtest-12/acn-3.inp b/tests/Fist/regtest-12/acn-3.inp index efdf5733f6..db7155f34b 100644 --- a/tests/Fist/regtest-12/acn-3.inp +++ b/tests/Fist/regtest-12/acn-3.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 27.0 27.0 27.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY GENERATE diff --git a/tests/Fist/regtest-12/argon_opt_cell.inp b/tests/Fist/regtest-12/argon_opt_cell.inp index 4b4de7fc7f..12bdd63f06 100644 --- a/tests/Fist/regtest-12/argon_opt_cell.inp +++ b/tests/Fist/regtest-12/argon_opt_cell.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 13.9057 12.9595 13.9676 - UNIT ANGSTROM &END CELL &COORD Ar 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-12/argon_opt_cell_ks.inp b/tests/Fist/regtest-12/argon_opt_cell_ks.inp index 74d5032bc3..9d7606676a 100644 --- a/tests/Fist/regtest-12/argon_opt_cell_ks.inp +++ b/tests/Fist/regtest-12/argon_opt_cell_ks.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 13.9057 12.9595 13.9676 - UNIT ANGSTROM &END CELL &COORD Ar 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-12/argon_opt_cell_md.inp b/tests/Fist/regtest-12/argon_opt_cell_md.inp index 6e5a8b7acc..d2da10d0db 100644 --- a/tests/Fist/regtest-12/argon_opt_cell_md.inp +++ b/tests/Fist/regtest-12/argon_opt_cell_md.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 13.9057 12.9595 13.9676 - UNIT ANGSTROM &END CELL &COORD Ar 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-12/bonded-1.inp b/tests/Fist/regtest-12/bonded-1.inp index 8be579d6d5..62c4a15667 100644 --- a/tests/Fist/regtest-12/bonded-1.inp +++ b/tests/Fist/regtest-12/bonded-1.inp @@ -51,7 +51,6 @@ &SUBSYS &CELL ABC 1.3913964265771618E+01 1.6066468382519595E+01 1.5147609453624620E+01 - UNIT ANGSTROM &END CELL &COORD O -7.2399146161339845E+00 1.8875142883478611E+00 -9.0475130735920413E+00 H2O diff --git a/tests/Fist/regtest-12/bonded-2.inp b/tests/Fist/regtest-12/bonded-2.inp index e50c845ae0..b66687ff92 100644 --- a/tests/Fist/regtest-12/bonded-2.inp +++ b/tests/Fist/regtest-12/bonded-2.inp @@ -50,7 +50,6 @@ &SUBSYS &CELL ABC 1.3913964265771618E+01 1.6066468382519595E+01 1.5147609453624620E+01 - UNIT ANGSTROM &END CELL &COORD O -7.2399146161339845E+00 1.8875142883478611E+00 -9.0475130735920413E+00 H2O diff --git a/tests/Fist/regtest-12/bonded-3.inp b/tests/Fist/regtest-12/bonded-3.inp index c198994283..070b601feb 100644 --- a/tests/Fist/regtest-12/bonded-3.inp +++ b/tests/Fist/regtest-12/bonded-3.inp @@ -56,7 +56,6 @@ &SUBSYS &CELL ABC 1.3913964265771618E+01 1.6066468382519595E+01 1.5147609453624620E+01 - UNIT ANGSTROM &END CELL &COORD O -7.2399146161339845E+00 1.8875142883478611E+00 -9.0475130735920413E+00 H2O diff --git a/tests/Fist/regtest-12/ethene_colv3.inp b/tests/Fist/regtest-12/ethene_colv3.inp index 9f8693cd0d..5ac5689f73 100644 --- a/tests/Fist/regtest-12/ethene_colv3.inp +++ b/tests/Fist/regtest-12/ethene_colv3.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-12/interface-2.inp b/tests/Fist/regtest-12/interface-2.inp index e8897aa2f3..c0e8ccc9cd 100644 --- a/tests/Fist/regtest-12/interface-2.inp +++ b/tests/Fist/regtest-12/interface-2.inp @@ -148,7 +148,6 @@ CHARGE -1.04121 &END &CELL ABC 22.692 20.4539964 40.16 - UNIT ANGSTROM &END CELL &COORD Ti 0. 0. -7.583 1 diff --git a/tests/Fist/regtest-12/interface.inp b/tests/Fist/regtest-12/interface.inp index 6219e964fe..21181dbe00 100644 --- a/tests/Fist/regtest-12/interface.inp +++ b/tests/Fist/regtest-12/interface.inp @@ -148,7 +148,6 @@ CHARGE -1.04121 &END &CELL ABC 22.692 20.4539964 40.16 - UNIT ANGSTROM &END CELL &COORD Ti 0. 0. -7.583 1 diff --git a/tests/Fist/regtest-12/mfi.inp b/tests/Fist/regtest-12/mfi.inp index 97a0df9f0b..e8f3f82172 100644 --- a/tests/Fist/regtest-12/mfi.inp +++ b/tests/Fist/regtest-12/mfi.inp @@ -75,7 +75,6 @@ &SUBSYS &CELL ABC 20.413734 19.904612 13.453377 - UNIT ANGSTROM &END CELL &TOPOLOGY COORDINATE XYZ diff --git a/tests/Fist/regtest-12/mfi_geo.inp b/tests/Fist/regtest-12/mfi_geo.inp index 23ffdc9aa0..583f476168 100644 --- a/tests/Fist/regtest-12/mfi_geo.inp +++ b/tests/Fist/regtest-12/mfi_geo.inp @@ -75,7 +75,6 @@ &SUBSYS &CELL ABC 20.413734 19.904612 13.453377 - UNIT ANGSTROM &END CELL &TOPOLOGY COORDINATE XYZ diff --git a/tests/Fist/regtest-12/mfi_geo2.inp b/tests/Fist/regtest-12/mfi_geo2.inp index 3a3eea7256..17f946e7a6 100644 --- a/tests/Fist/regtest-12/mfi_geo2.inp +++ b/tests/Fist/regtest-12/mfi_geo2.inp @@ -75,7 +75,6 @@ &SUBSYS &CELL ABC 20.413734 19.904612 13.453377 - UNIT ANGSTROM &END CELL &TOPOLOGY COORDINATE XYZ diff --git a/tests/Fist/regtest-12/mfi_geo3.inp b/tests/Fist/regtest-12/mfi_geo3.inp index 1aa89021eb..5d52fe8134 100644 --- a/tests/Fist/regtest-12/mfi_geo3.inp +++ b/tests/Fist/regtest-12/mfi_geo3.inp @@ -75,7 +75,6 @@ &SUBSYS &CELL ABC 20.413734 19.904612 13.453377 - UNIT ANGSTROM &END CELL &TOPOLOGY COORDINATE XYZ diff --git a/tests/Fist/regtest-12/nh3_4x6_ext.inp b/tests/Fist/regtest-12/nh3_4x6_ext.inp index f4789421c9..ca981f0e8e 100644 --- a/tests/Fist/regtest-12/nh3_4x6_ext.inp +++ b/tests/Fist/regtest-12/nh3_4x6_ext.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-12/nh3_4x6_fixd.inp b/tests/Fist/regtest-12/nh3_4x6_fixd.inp index 24e97a6b90..1ecfe88c3c 100644 --- a/tests/Fist/regtest-12/nh3_4x6_fixd.inp +++ b/tests/Fist/regtest-12/nh3_4x6_fixd.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-12/nh3_fixd_x.inp b/tests/Fist/regtest-12/nh3_fixd_x.inp index f5dd4d33f4..6cef91a755 100644 --- a/tests/Fist/regtest-12/nh3_fixd_x.inp +++ b/tests/Fist/regtest-12/nh3_fixd_x.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-12/nh3_fixd_xy.inp b/tests/Fist/regtest-12/nh3_fixd_xy.inp index 28d26e9940..cb5dfb7be0 100644 --- a/tests/Fist/regtest-12/nh3_fixd_xy.inp +++ b/tests/Fist/regtest-12/nh3_fixd_xy.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-12/nh3_fixd_y.inp b/tests/Fist/regtest-12/nh3_fixd_y.inp index a83e051457..ca03b3a4b6 100644 --- a/tests/Fist/regtest-12/nh3_fixd_y.inp +++ b/tests/Fist/regtest-12/nh3_fixd_y.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-12/nh3_fixd_z.inp b/tests/Fist/regtest-12/nh3_fixd_z.inp index e2c1f5f58a..f52109d8c4 100644 --- a/tests/Fist/regtest-12/nh3_fixd_z.inp +++ b/tests/Fist/regtest-12/nh3_fixd_z.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-12/nh3_r4x6_ext.inp b/tests/Fist/regtest-12/nh3_r4x6_ext.inp index e7cd6b2084..e5e45b410b 100644 --- a/tests/Fist/regtest-12/nh3_r4x6_ext.inp +++ b/tests/Fist/regtest-12/nh3_r4x6_ext.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-12/nptf_ortho.inp b/tests/Fist/regtest-12/nptf_ortho.inp index d6d3891ee6..7c13efa1be 100644 --- a/tests/Fist/regtest-12/nptf_ortho.inp +++ b/tests/Fist/regtest-12/nptf_ortho.inp @@ -53,7 +53,6 @@ # Hayward-Reimers 3x2x2-C2 xl=13.52118 yl=15.61292 zl=14.72000 x-shift= .00000 &CELL ABC 1.3715563069122998E+01 1.5837374323333655E+01 1.4931617534674354E+01 - UNIT ANGSTROM &END CELL &COORD O 8.2681683892966973E-01 1.4029934995339690E+00 1.7951662704728535E+00 H2O diff --git a/tests/Fist/regtest-12/test_pair.inp b/tests/Fist/regtest-12/test_pair.inp index 80052cdadb..98cea30540 100644 --- a/tests/Fist/regtest-12/test_pair.inp +++ b/tests/Fist/regtest-12/test_pair.inp @@ -92,7 +92,6 @@ &CELL ABC 24.955 24.955 24.955 PERIODIC NONE - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_xyz/H2O2.xyz diff --git a/tests/Fist/regtest-12/test_ub1.inp b/tests/Fist/regtest-12/test_ub1.inp index dcf30e39c5..1a50941bec 100644 --- a/tests/Fist/regtest-12/test_ub1.inp +++ b/tests/Fist/regtest-12/test_ub1.inp @@ -65,7 +65,6 @@ &CELL ABC 24.955 24.955 24.955 PERIODIC NONE - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_xyz/H2O2.xyz diff --git a/tests/Fist/regtest-12/test_ub2.inp b/tests/Fist/regtest-12/test_ub2.inp index e350ec6472..9287a8e918 100644 --- a/tests/Fist/regtest-12/test_ub2.inp +++ b/tests/Fist/regtest-12/test_ub2.inp @@ -66,7 +66,6 @@ &CELL ABC 24.955 24.955 24.955 PERIODIC NONE - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_xyz/H2O2.xyz diff --git a/tests/Fist/regtest-12/water32_hbonds_3.inp b/tests/Fist/regtest-12/water32_hbonds_3.inp index 223de9790b..3b1160f418 100644 --- a/tests/Fist/regtest-12/water32_hbonds_3.inp +++ b/tests/Fist/regtest-12/water32_hbonds_3.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O 0.821 -4.406 6.516 H2O diff --git a/tests/Fist/regtest-12/water32_hbonds_4.inp b/tests/Fist/regtest-12/water32_hbonds_4.inp index 6b008f1a0d..ab5816965e 100644 --- a/tests/Fist/regtest-12/water32_hbonds_4.inp +++ b/tests/Fist/regtest-12/water32_hbonds_4.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O 0.821 -4.406 6.516 H2O diff --git a/tests/Fist/regtest-12/water_3_dist_2.inp b/tests/Fist/regtest-12/water_3_dist_2.inp index 162178aeb1..1497ca48eb 100644 --- a/tests/Fist/regtest-12/water_3_dist_2.inp +++ b/tests/Fist/regtest-12/water_3_dist_2.inp @@ -33,7 +33,6 @@ HT -10.511 -2.355 -9.252 WAT2 &END &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-12/water_3_dist_2_restr.inp b/tests/Fist/regtest-12/water_3_dist_2_restr.inp index 9430dbca69..6835d13bb4 100644 --- a/tests/Fist/regtest-12/water_3_dist_2_restr.inp +++ b/tests/Fist/regtest-12/water_3_dist_2_restr.inp @@ -33,7 +33,6 @@ HT -10.511 -2.355 -9.252 WAT2 &END &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-12/water_3_dist_3.inp b/tests/Fist/regtest-12/water_3_dist_3.inp index ef9c7a1525..78072fcb41 100644 --- a/tests/Fist/regtest-12/water_3_dist_3.inp +++ b/tests/Fist/regtest-12/water_3_dist_3.inp @@ -33,7 +33,6 @@ HT -10.511 -2.355 -9.252 WAT2 &END &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-12/water_3_dist_inter.inp b/tests/Fist/regtest-12/water_3_dist_inter.inp index 5de2e69116..9d4d6dbf4f 100644 --- a/tests/Fist/regtest-12/water_3_dist_inter.inp +++ b/tests/Fist/regtest-12/water_3_dist_inter.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-12/water_3_dist_inter2.inp b/tests/Fist/regtest-12/water_3_dist_inter2.inp index b96928913d..a4f212bbd0 100644 --- a/tests/Fist/regtest-12/water_3_dist_inter2.inp +++ b/tests/Fist/regtest-12/water_3_dist_inter2.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-12/water_3_dist_mix.inp b/tests/Fist/regtest-12/water_3_dist_mix.inp index b076828fc5..d6937b8f95 100644 --- a/tests/Fist/regtest-12/water_3_dist_mix.inp +++ b/tests/Fist/regtest-12/water_3_dist_mix.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-12/water_3_dist_startC.inp b/tests/Fist/regtest-12/water_3_dist_startC.inp index 856c62807c..47eeb956cc 100644 --- a/tests/Fist/regtest-12/water_3_dist_startC.inp +++ b/tests/Fist/regtest-12/water_3_dist_startC.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-12/water_3_g3x3_ext.inp b/tests/Fist/regtest-12/water_3_g3x3_ext.inp index e4aea92e49..87fdf8c917 100644 --- a/tests/Fist/regtest-12/water_3_g3x3_ext.inp +++ b/tests/Fist/regtest-12/water_3_g3x3_ext.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest-12/water_3_g3x3_fxd.inp b/tests/Fist/regtest-12/water_3_g3x3_fxd.inp index 7512260078..2eb596f3a4 100644 --- a/tests/Fist/regtest-12/water_3_g3x3_fxd.inp +++ b/tests/Fist/regtest-12/water_3_g3x3_fxd.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest-12/water_3_rg3x3_ext.inp b/tests/Fist/regtest-12/water_3_rg3x3_ext.inp index 00995daf82..98e1bc42cf 100644 --- a/tests/Fist/regtest-12/water_3_rg3x3_ext.inp +++ b/tests/Fist/regtest-12/water_3_rg3x3_ext.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest-12/water_massive.inp b/tests/Fist/regtest-12/water_massive.inp index f83acb2334..02869fea6f 100644 --- a/tests/Fist/regtest-12/water_massive.inp +++ b/tests/Fist/regtest-12/water_massive.inp @@ -53,7 +53,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/ipbv_flex.psf diff --git a/tests/Fist/regtest-2/H2O-32_NPT.inp b/tests/Fist/regtest-2/H2O-32_NPT.inp index 01b4b39329..3c2e6e9002 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_1.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_1.inp index 44f4536770..c4aec3cae5 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_1.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_1.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp index d0508f0620..627730de41 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp index 278c4b259f..503f09c4a0 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_4.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_4.inp index 468fd6f3ef..cf145e8ffa 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_4.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_4.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_5.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_5.inp index a635e06b56..a4a8903098 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_5.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_5.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_PME.inp b/tests/Fist/regtest-2/H2O-32_PME.inp index d183758453..daf0543866 100644 --- a/tests/Fist/regtest-2/H2O-32_PME.inp +++ b/tests/Fist/regtest-2/H2O-32_PME.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_SPME.inp b/tests/Fist/regtest-2/H2O-32_SPME.inp index 53323db14c..1bc61313c5 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_SPME_avg2.inp b/tests/Fist/regtest-2/H2O-32_SPME_avg2.inp index e052a0eaa4..176936bb54 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_avg2.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_avg2.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp b/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp index 8fbb2df788..c4614dcdda 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 FIX diff --git a/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp b/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp index d706c7fd3c..ec81ad578f 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 FIX diff --git a/tests/Fist/regtest-2/H2O-32_SPME_res_1.inp b/tests/Fist/regtest-2/H2O-32_SPME_res_1.inp index 81a793660f..31a94150fb 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_res_1.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_res_1.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_SPME_res_2.inp b/tests/Fist/regtest-2/H2O-32_SPME_res_2.inp index be69005f56..87a23e2329 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_res_2.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_res_2.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp b/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp index d99b011fba..48bc5159fc 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_SPME_res_4.inp b/tests/Fist/regtest-2/H2O-32_SPME_res_4.inp index 667569c392..ece8a9221e 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_res_4.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_res_4.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/H2O-32_ewald.inp b/tests/Fist/regtest-2/H2O-32_ewald.inp index cd61360884..cc4d272614 100644 --- a/tests/Fist/regtest-2/H2O-32_ewald.inp +++ b/tests/Fist/regtest-2/H2O-32_ewald.inp @@ -53,7 +53,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-2/nacl_wat.inp b/tests/Fist/regtest-2/nacl_wat.inp index c70cd6ca4f..7df0079370 100644 --- a/tests/Fist/regtest-2/nacl_wat.inp +++ b/tests/Fist/regtest-2/nacl_wat.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 30.0222460 30.5110950 30.2224290 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY GENERATE diff --git a/tests/Fist/regtest-2/sod.inp b/tests/Fist/regtest-2/sod.inp index f6811a642e..6108e06bca 100644 --- a/tests/Fist/regtest-2/sod.inp +++ b/tests/Fist/regtest-2/sod.inp @@ -85,7 +85,6 @@ &SUBSYS &CELL ABC 8.965 8.965 8.965 - UNIT ANGSTROM &END CELL &TOPOLOGY COORDINATE XYZ @@ -98,6 +97,9 @@ &END TOPOLOGY &PRINT + &CELL + UNIT nm + &END #&INTERATOMIC_DISTANCES #&END INTERATOMIC_DISTANCES #&TOPOLOGY_INFO diff --git a/tests/Fist/regtest-2/sod2.inp b/tests/Fist/regtest-2/sod2.inp index 0eb480e062..0817b3c597 100644 --- a/tests/Fist/regtest-2/sod2.inp +++ b/tests/Fist/regtest-2/sod2.inp @@ -83,7 +83,6 @@ &SUBSYS &CELL ABC 8.965 8.965 8.965 - UNIT ANGSTROM &END CELL &TOPOLOGY COORDINATE XYZ diff --git a/tests/Fist/regtest-2/water_IPBV.inp b/tests/Fist/regtest-2/water_IPBV.inp index 0b9040f98b..67c8d2bc1a 100644 --- a/tests/Fist/regtest-2/water_IPBV.inp +++ b/tests/Fist/regtest-2/water_IPBV.inp @@ -51,7 +51,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/ipbv.psf diff --git a/tests/Fist/regtest-2/water_IPBV_flex.inp b/tests/Fist/regtest-2/water_IPBV_flex.inp index abe8dc5aab..5140391cf7 100644 --- a/tests/Fist/regtest-2/water_IPBV_flex.inp +++ b/tests/Fist/regtest-2/water_IPBV_flex.inp @@ -53,7 +53,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/ipbv_flex.psf diff --git a/tests/Fist/regtest-3/2d_pot.inp b/tests/Fist/regtest-3/2d_pot.inp index 94dd6dd1e3..3d30260de3 100644 --- a/tests/Fist/regtest-3/2d_pot.inp +++ b/tests/Fist/regtest-3/2d_pot.inp @@ -44,10 +44,10 @@ &END MM &SUBSYS &CELL - ABC 25.0 25.0 25.0 - UNIT BOHR + ABC [bohr] 25.0 25.0 25.0 &END CELL &COORD + UNIT bohr Ar 1.0 1.0 0.0 &END COORD &TOPOLOGY diff --git a/tests/Fist/regtest-3/NaCl-H2O.inp b/tests/Fist/regtest-3/NaCl-H2O.inp index 3372d2f79a..20cd70b85f 100644 --- a/tests/Fist/regtest-3/NaCl-H2O.inp +++ b/tests/Fist/regtest-3/NaCl-H2O.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 10.5375 10.5375 30.000 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/NaCl-H2O.psf diff --git a/tests/Fist/regtest-3/NaCl.inp b/tests/Fist/regtest-3/NaCl.inp index c3f430082d..cd5fc8c7bb 100644 --- a/tests/Fist/regtest-3/NaCl.inp +++ b/tests/Fist/regtest-3/NaCl.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 22.480 22.480 22.480 - UNIT ANGSTROM &END CELL &TOPOLOGY &GENERATE diff --git a/tests/Fist/regtest-3/ace_ala_nme-ambconn.inp b/tests/Fist/regtest-3/ace_ala_nme-ambconn.inp index 868214c181..a0290fea24 100644 --- a/tests/Fist/regtest-3/ace_ala_nme-ambconn.inp +++ b/tests/Fist/regtest-3/ace_ala_nme-ambconn.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-3/ace_ala_nme-amber.inp b/tests/Fist/regtest-3/ace_ala_nme-amber.inp index 128366638c..2dcac61a43 100644 --- a/tests/Fist/regtest-3/ace_ala_nme-amber.inp +++ b/tests/Fist/regtest-3/ace_ala_nme-amber.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-3/ace_ala_nme.inp b/tests/Fist/regtest-3/ace_ala_nme.inp index 581735fb1f..c0e90765e5 100644 --- a/tests/Fist/regtest-3/ace_ala_nme.inp +++ b/tests/Fist/regtest-3/ace_ala_nme.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-3/al2o3-res.inp b/tests/Fist/regtest-3/al2o3-res.inp index 81fa5c0fde..0c4513017d 100644 --- a/tests/Fist/regtest-3/al2o3-res.inp +++ b/tests/Fist/regtest-3/al2o3-res.inp @@ -49,7 +49,6 @@ A 26.2236461476644 0.508235414971433 0.352095900341464 B 15.3935301632910 21.2250717093132 0.339884967068496 C 15.3881435611913 8.04313631389397 19.6199427770879 - UNIT ANGSTROM &END CELL &COORD AL -18.8567449782927 -9.84653151159998 -6.72435609218356 diff --git a/tests/Fist/regtest-3/al2o3.inp b/tests/Fist/regtest-3/al2o3.inp index 239a755e86..a8222d1bd7 100644 --- a/tests/Fist/regtest-3/al2o3.inp +++ b/tests/Fist/regtest-3/al2o3.inp @@ -49,7 +49,6 @@ A 26.2236461476644 0.508235414971433 0.352095900341464 B 15.3935301632910 21.2250717093132 0.339884967068496 C 15.3881435611913 8.04313631389397 19.6199427770879 - UNIT ANGSTROM &END CELL &COORD AL -18.8567449782927 -9.84653151159998 -6.72435609218356 diff --git a/tests/Fist/regtest-3/argon.inp b/tests/Fist/regtest-3/argon.inp index 21df560670..9c01339c33 100644 --- a/tests/Fist/regtest-3/argon.inp +++ b/tests/Fist/regtest-3/argon.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.0000000000 0.0000000000 0.0000000000 diff --git a/tests/Fist/regtest-3/cu_eam_1.inp b/tests/Fist/regtest-3/cu_eam_1.inp index e5a294d78d..ce587fa22f 100644 --- a/tests/Fist/regtest-3/cu_eam_1.inp +++ b/tests/Fist/regtest-3/cu_eam_1.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 7.206 7.206 7.206 - UNIT ANGSTROM &END CELL &COORD Cu -3.602999926 -3.602999926 -3.602999926 diff --git a/tests/Fist/regtest-3/cu_eam_2.inp b/tests/Fist/regtest-3/cu_eam_2.inp index 9fd95c26b7..8d03e3b60e 100644 --- a/tests/Fist/regtest-3/cu_eam_2.inp +++ b/tests/Fist/regtest-3/cu_eam_2.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 7.206 7.206 7.206 - UNIT ANGSTROM &END CELL &COORD Cu -3.602999926 -3.602999926 -3.602999926 diff --git a/tests/Fist/regtest-3/cu_eam_3.inp b/tests/Fist/regtest-3/cu_eam_3.inp index dc8cfa11e8..9fe829e379 100755 --- a/tests/Fist/regtest-3/cu_eam_3.inp +++ b/tests/Fist/regtest-3/cu_eam_3.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 40.764229 39.715716 70. - UNIT ANGSTROM &END CELL &COORD JKL 36.6080047735 36.2811167970 4.6331919138 diff --git a/tests/Fist/regtest-3/nh3_4x6.inp b/tests/Fist/regtest-3/nh3_4x6.inp index 12836ce72b..04af50f100 100644 --- a/tests/Fist/regtest-3/nh3_4x6.inp +++ b/tests/Fist/regtest-3/nh3_4x6.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-3/nh3_4x6_npt.inp b/tests/Fist/regtest-3/nh3_4x6_npt.inp index 9be499774b..17a69d894d 100644 --- a/tests/Fist/regtest-3/nh3_4x6_npt.inp +++ b/tests/Fist/regtest-3/nh3_4x6_npt.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/Fist/regtest-3/nh3_dist.inp b/tests/Fist/regtest-3/nh3_dist.inp index 5a0dc4af43..143a9ac6c0 100644 --- a/tests/Fist/regtest-3/nh3_dist.inp +++ b/tests/Fist/regtest-3/nh3_dist.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-3/nh3_dist_npt.inp b/tests/Fist/regtest-3/nh3_dist_npt.inp index b11ec0d869..efd903332d 100644 --- a/tests/Fist/regtest-3/nh3_dist_npt.inp +++ b/tests/Fist/regtest-3/nh3_dist_npt.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-3/silicon_cluster.inp b/tests/Fist/regtest-3/silicon_cluster.inp index 1a936dd4f8..cba422e212 100644 --- a/tests/Fist/regtest-3/silicon_cluster.inp +++ b/tests/Fist/regtest-3/silicon_cluster.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 11.24 10.80 8.40 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/silicon_cluster.psf diff --git a/tests/Fist/regtest-3/silicon_cluster_2.inp b/tests/Fist/regtest-3/silicon_cluster_2.inp index ba132c05bb..4eab8d3db8 100644 --- a/tests/Fist/regtest-3/silicon_cluster_2.inp +++ b/tests/Fist/regtest-3/silicon_cluster_2.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 11.24 10.80 8.40 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/silicon_cluster.psf diff --git a/tests/Fist/regtest-3/silicon_cluster_3.inp b/tests/Fist/regtest-3/silicon_cluster_3.inp index 91a6ef1322..fc06454030 100644 --- a/tests/Fist/regtest-3/silicon_cluster_3.inp +++ b/tests/Fist/regtest-3/silicon_cluster_3.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 11.24 10.80 8.40 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/silicon_cluster.psf diff --git a/tests/Fist/regtest-3/silicon_cluster_4.inp b/tests/Fist/regtest-3/silicon_cluster_4.inp index 228ee353f7..ee95486a84 100644 --- a/tests/Fist/regtest-3/silicon_cluster_4.inp +++ b/tests/Fist/regtest-3/silicon_cluster_4.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 11.24 10.80 8.40 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/silicon_cluster.psf diff --git a/tests/Fist/regtest-3/silicon_cluster_5.inp b/tests/Fist/regtest-3/silicon_cluster_5.inp index bcfd387772..fb136801e4 100644 --- a/tests/Fist/regtest-3/silicon_cluster_5.inp +++ b/tests/Fist/regtest-3/silicon_cluster_5.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 11.24 10.80 8.40 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/silicon_cluster.psf diff --git a/tests/Fist/regtest-3/silicon_cluster_6.inp b/tests/Fist/regtest-3/silicon_cluster_6.inp index 575490466c..51325d731e 100644 --- a/tests/Fist/regtest-3/silicon_cluster_6.inp +++ b/tests/Fist/regtest-3/silicon_cluster_6.inp @@ -62,7 +62,6 @@ &SUBSYS &CELL ABC 11.24 10.80 8.40 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/silicon_cluster.psf diff --git a/tests/Fist/regtest-3/water_2_TS.inp b/tests/Fist/regtest-3/water_2_TS.inp index 4e4cc3442f..cf941cb54c 100644 --- a/tests/Fist/regtest-3/water_2_TS.inp +++ b/tests/Fist/regtest-3/water_2_TS.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 25.0 25.0 25.0 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_xyz/water_2_TS.xyz diff --git a/tests/Fist/regtest-3/water_2_TS_CG.inp b/tests/Fist/regtest-3/water_2_TS_CG.inp index 9dd5971dc4..3e685bf2c2 100644 --- a/tests/Fist/regtest-3/water_2_TS_CG.inp +++ b/tests/Fist/regtest-3/water_2_TS_CG.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 25.0 25.0 25.0 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_xyz/water_2_TS.xyz diff --git a/tests/Fist/regtest-4/H2O-1.inp b/tests/Fist/regtest-4/H2O-1.inp index 9ecb7dda4b..db88ab0503 100644 --- a/tests/Fist/regtest-4/H2O-1.inp +++ b/tests/Fist/regtest-4/H2O-1.inp @@ -53,7 +53,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -3.8785691310 5.2764260121 1.0006790295 H2O diff --git a/tests/Fist/regtest-4/H2O-2-mul0.inp b/tests/Fist/regtest-4/H2O-2-mul0.inp index e08a9c4fd4..98a520cbd9 100644 --- a/tests/Fist/regtest-4/H2O-2-mul0.inp +++ b/tests/Fist/regtest-4/H2O-2-mul0.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -3.8785691310 5.2764260121 1.0006790295 H2O diff --git a/tests/Fist/regtest-4/H2O-2-multi-pw.inp b/tests/Fist/regtest-4/H2O-2-multi-pw.inp index 3c2832f446..153e482e6b 100644 --- a/tests/Fist/regtest-4/H2O-2-multi-pw.inp +++ b/tests/Fist/regtest-4/H2O-2-multi-pw.inp @@ -62,7 +62,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -3.8785691310 5.2764260121 1.0006790295 H2O diff --git a/tests/Fist/regtest-4/H2O-2-multi.inp b/tests/Fist/regtest-4/H2O-2-multi.inp index 1bfb0a8224..cb1204c733 100644 --- a/tests/Fist/regtest-4/H2O-2-multi.inp +++ b/tests/Fist/regtest-4/H2O-2-multi.inp @@ -60,7 +60,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -3.8785691310 5.2764260121 1.0006790295 H2O diff --git a/tests/Fist/regtest-4/H2O-2-ovwr.inp b/tests/Fist/regtest-4/H2O-2-ovwr.inp index b3450ddd0e..ce2febac01 100644 --- a/tests/Fist/regtest-4/H2O-2-ovwr.inp +++ b/tests/Fist/regtest-4/H2O-2-ovwr.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -3.8785691310 5.2764260121 1.0006790295 H2O diff --git a/tests/Fist/regtest-4/H2O-32_SPME_fp.inp b/tests/Fist/regtest-4/H2O-32_SPME_fp.inp index c601ece92c..c5fd8de22f 100644 --- a/tests/Fist/regtest-4/H2O-32_SPME_fp.inp +++ b/tests/Fist/regtest-4/H2O-32_SPME_fp.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O 3.0022081834098319E+01 -9.9879033506533510E+00 1.6543110035388246E+01 H2O diff --git a/tests/Fist/regtest-4/H2O-restraint.inp b/tests/Fist/regtest-4/H2O-restraint.inp index ec018c7c24..807d250816 100644 --- a/tests/Fist/regtest-4/H2O-restraint.inp +++ b/tests/Fist/regtest-4/H2O-restraint.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-4/H2O-restraint_2.inp b/tests/Fist/regtest-4/H2O-restraint_2.inp index b1a9eb3029..ba1b725ac1 100644 --- a/tests/Fist/regtest-4/H2O-restraint_2.inp +++ b/tests/Fist/regtest-4/H2O-restraint_2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-4/H2O-restraint_2r.inp b/tests/Fist/regtest-4/H2O-restraint_2r.inp index 2817d529b5..78f0797eae 100644 --- a/tests/Fist/regtest-4/H2O-restraint_2r.inp +++ b/tests/Fist/regtest-4/H2O-restraint_2r.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-4/H2O-restraint_3x3.inp b/tests/Fist/regtest-4/H2O-restraint_3x3.inp index a2d6245acd..9c56e34848 100644 --- a/tests/Fist/regtest-4/H2O-restraint_3x3.inp +++ b/tests/Fist/regtest-4/H2O-restraint_3x3.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest-4/acn.inp b/tests/Fist/regtest-4/acn.inp index 7e27130a10..8e0cf2334b 100644 --- a/tests/Fist/regtest-4/acn.inp +++ b/tests/Fist/regtest-4/acn.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 27.0 27.0 27.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY GENERATE diff --git a/tests/Fist/regtest-4/acn_respa.inp b/tests/Fist/regtest-4/acn_respa.inp index 1b12f2af58..1bd1444fca 100644 --- a/tests/Fist/regtest-4/acn_respa.inp +++ b/tests/Fist/regtest-4/acn_respa.inp @@ -69,7 +69,6 @@ &SUBSYS &CELL ABC 27.0 27.0 27.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY GENERATE diff --git a/tests/Fist/regtest-4/cycbut.inp b/tests/Fist/regtest-4/cycbut.inp index 73a2ad21a4..ecce33cdd6 100644 --- a/tests/Fist/regtest-4/cycbut.inp +++ b/tests/Fist/regtest-4/cycbut.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &COORD C3 3.4814498716 1.3964053248 0.0145450746 diff --git a/tests/Fist/regtest-4/cyhex.inp b/tests/Fist/regtest-4/cyhex.inp index b8b2ab5b56..da4e360a34 100644 --- a/tests/Fist/regtest-4/cyhex.inp +++ b/tests/Fist/regtest-4/cyhex.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-4/ethene-ck-restraint.inp b/tests/Fist/regtest-4/ethene-ck-restraint.inp index edcd888f49..ab7f2d9c79 100644 --- a/tests/Fist/regtest-4/ethene-ck-restraint.inp +++ b/tests/Fist/regtest-4/ethene-ck-restraint.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene-no-restraint.inp b/tests/Fist/regtest-4/ethene-no-restraint.inp index 34709d9fbc..5f78b2034a 100644 --- a/tests/Fist/regtest-4/ethene-no-restraint.inp +++ b/tests/Fist/regtest-4/ethene-no-restraint.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene-restraint.inp b/tests/Fist/regtest-4/ethene-restraint.inp index ddc689deba..79b21e4fe5 100644 --- a/tests/Fist/regtest-4/ethene-restraint.inp +++ b/tests/Fist/regtest-4/ethene-restraint.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene-restraint2.inp b/tests/Fist/regtest-4/ethene-restraint2.inp index 739023026a..73706a5ca3 100644 --- a/tests/Fist/regtest-4/ethene-restraint2.inp +++ b/tests/Fist/regtest-4/ethene-restraint2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene_colv0.inp b/tests/Fist/regtest-4/ethene_colv0.inp index 699bb1f8d5..628927bab4 100644 --- a/tests/Fist/regtest-4/ethene_colv0.inp +++ b/tests/Fist/regtest-4/ethene_colv0.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene_colv1.inp b/tests/Fist/regtest-4/ethene_colv1.inp index 64923d9eb6..5cd38b829e 100644 --- a/tests/Fist/regtest-4/ethene_colv1.inp +++ b/tests/Fist/regtest-4/ethene_colv1.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene_colv1_growth.inp b/tests/Fist/regtest-4/ethene_colv1_growth.inp index 75ecf61107..512e283b9b 100644 --- a/tests/Fist/regtest-4/ethene_colv1_growth.inp +++ b/tests/Fist/regtest-4/ethene_colv1_growth.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene_colv1_npt.inp b/tests/Fist/regtest-4/ethene_colv1_npt.inp index b775dd2c71..52e0bfbea7 100644 --- a/tests/Fist/regtest-4/ethene_colv1_npt.inp +++ b/tests/Fist/regtest-4/ethene_colv1_npt.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene_colv2.inp b/tests/Fist/regtest-4/ethene_colv2.inp index 3fc8ca9734..65b9ce5670 100644 --- a/tests/Fist/regtest-4/ethene_colv2.inp +++ b/tests/Fist/regtest-4/ethene_colv2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/ethene_colv2_npt.inp b/tests/Fist/regtest-4/ethene_colv2_npt.inp index ef877b0adb..4ec3233740 100644 --- a/tests/Fist/regtest-4/ethene_colv2_npt.inp +++ b/tests/Fist/regtest-4/ethene_colv2_npt.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-4/gly_amber.inp b/tests/Fist/regtest-4/gly_amber.inp index 42c2aafbe1..1154536e8b 100644 --- a/tests/Fist/regtest-4/gly_amber.inp +++ b/tests/Fist/regtest-4/gly_amber.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/gly.psf diff --git a/tests/Fist/regtest-4/h2o2_amber.inp b/tests/Fist/regtest-4/h2o2_amber.inp index 0ffe79769f..6866a6b8ab 100644 --- a/tests/Fist/regtest-4/h2o2_amber.inp +++ b/tests/Fist/regtest-4/h2o2_amber.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/h2o2_amber.psf diff --git a/tests/Fist/regtest-4/loop.inp b/tests/Fist/regtest-4/loop.inp index bbbe1be94a..6811fa43f2 100644 --- a/tests/Fist/regtest-4/loop.inp +++ b/tests/Fist/regtest-4/loop.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-4/mol_amber.inp b/tests/Fist/regtest-4/mol_amber.inp index 2924a54be1..a5782bdf84 100644 --- a/tests/Fist/regtest-4/mol_amber.inp +++ b/tests/Fist/regtest-4/mol_amber.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/mol.psf diff --git a/tests/Fist/regtest-4/nh3-meta-1.inp b/tests/Fist/regtest-4/nh3-meta-1.inp index e25ea2ea0c..031c8a02e0 100644 --- a/tests/Fist/regtest-4/nh3-meta-1.inp +++ b/tests/Fist/regtest-4/nh3-meta-1.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-4/nh3-meta-2.inp b/tests/Fist/regtest-4/nh3-meta-2.inp index 584d4e56fe..9765b3da52 100644 --- a/tests/Fist/regtest-4/nh3-meta-2.inp +++ b/tests/Fist/regtest-4/nh3-meta-2.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-4/nh3-meta-ref.inp b/tests/Fist/regtest-4/nh3-meta-ref.inp index d72a954f6a..e9b32ba55f 100644 --- a/tests/Fist/regtest-4/nh3-meta-ref.inp +++ b/tests/Fist/regtest-4/nh3-meta-ref.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-4/nh3-meta-ref2.inp b/tests/Fist/regtest-4/nh3-meta-ref2.inp index d94e2c6a13..dc8491b9c2 100644 --- a/tests/Fist/regtest-4/nh3-meta-ref2.inp +++ b/tests/Fist/regtest-4/nh3-meta-ref2.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-4/nh3-meta-walks_1.inp b/tests/Fist/regtest-4/nh3-meta-walks_1.inp index 8441f31b82..1f14b8ff44 100644 --- a/tests/Fist/regtest-4/nh3-meta-walks_1.inp +++ b/tests/Fist/regtest-4/nh3-meta-walks_1.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-4/nh3-meta-walks_1r.inp b/tests/Fist/regtest-4/nh3-meta-walks_1r.inp index 6a0b8b24e0..743d2b1b73 100644 --- a/tests/Fist/regtest-4/nh3-meta-walks_1r.inp +++ b/tests/Fist/regtest-4/nh3-meta-walks_1r.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-4/nh3-meta-walks_2.inp b/tests/Fist/regtest-4/nh3-meta-walks_2.inp index 41d83e8efd..45d647ce88 100644 --- a/tests/Fist/regtest-4/nh3-meta-walks_2.inp +++ b/tests/Fist/regtest-4/nh3-meta-walks_2.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-4/nh3-meta-walks_2r.inp b/tests/Fist/regtest-4/nh3-meta-walks_2r.inp index c0fd976c7e..335d49436f 100644 --- a/tests/Fist/regtest-4/nh3-meta-walks_2r.inp +++ b/tests/Fist/regtest-4/nh3-meta-walks_2r.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-4/nh3-restraint-fixd-2.inp b/tests/Fist/regtest-4/nh3-restraint-fixd-2.inp index c3bce590fb..90e893eec1 100644 --- a/tests/Fist/regtest-4/nh3-restraint-fixd-2.inp +++ b/tests/Fist/regtest-4/nh3-restraint-fixd-2.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3_1.pdb diff --git a/tests/Fist/regtest-4/nh3-restraint-fixd.inp b/tests/Fist/regtest-4/nh3-restraint-fixd.inp index 2faf6f5f3d..d225759384 100644 --- a/tests/Fist/regtest-4/nh3-restraint-fixd.inp +++ b/tests/Fist/regtest-4/nh3-restraint-fixd.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3_1.pdb diff --git a/tests/Fist/regtest-4/nh3-restraint4x6.inp b/tests/Fist/regtest-4/nh3-restraint4x6.inp index 3d99eb6e1c..a7b926d895 100644 --- a/tests/Fist/regtest-4/nh3-restraint4x6.inp +++ b/tests/Fist/regtest-4/nh3-restraint4x6.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3_1.pdb diff --git a/tests/Fist/regtest-4/nh3_bfgs.inp b/tests/Fist/regtest-4/nh3_bfgs.inp index 9ad1567ff9..14bf00cd0b 100644 --- a/tests/Fist/regtest-4/nh3_bfgs.inp +++ b/tests/Fist/regtest-4/nh3_bfgs.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3_1.pdb diff --git a/tests/Fist/regtest-4/nh3_bfgs_r.inp b/tests/Fist/regtest-4/nh3_bfgs_r.inp index 186f02f865..2e8a9aa074 100644 --- a/tests/Fist/regtest-4/nh3_bfgs_r.inp +++ b/tests/Fist/regtest-4/nh3_bfgs_r.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3_1.pdb diff --git a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp index 30c3489017..85ad0622f7 100644 --- a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp +++ b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3_WAT.pdb diff --git a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp index 08cdf06655..8fd076877a 100644 --- a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp +++ b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 13.858 13.858 13.858 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3_WAT.pdb diff --git a/tests/Fist/regtest-4/pentadiene.inp b/tests/Fist/regtest-4/pentadiene.inp index 9dd3786bd8..a500e10b0e 100644 --- a/tests/Fist/regtest-4/pentadiene.inp +++ b/tests/Fist/regtest-4/pentadiene.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-5/H2O-1-GENPOT-2.inp b/tests/Fist/regtest-5/H2O-1-GENPOT-2.inp index d2c32f38fa..9a5a210243 100644 --- a/tests/Fist/regtest-5/H2O-1-GENPOT-2.inp +++ b/tests/Fist/regtest-5/H2O-1-GENPOT-2.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -3.8785691310 5.2764260121 1.0006790295 H2O diff --git a/tests/Fist/regtest-5/H2O-1-GENPOT.inp b/tests/Fist/regtest-5/H2O-1-GENPOT.inp index 0919a71066..02e1ce1812 100644 --- a/tests/Fist/regtest-5/H2O-1-GENPOT.inp +++ b/tests/Fist/regtest-5/H2O-1-GENPOT.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -3.8785691310 5.2764260121 1.0006790295 H2O diff --git a/tests/Fist/regtest-5/H2OFe-5_75-2.inp b/tests/Fist/regtest-5/H2OFe-5_75-2.inp index 82185b08ee..567792551f 100644 --- a/tests/Fist/regtest-5/H2OFe-5_75-2.inp +++ b/tests/Fist/regtest-5/H2OFe-5_75-2.inp @@ -21,7 +21,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 diff --git a/tests/Fist/regtest-5/H2OFe-5_75.inp b/tests/Fist/regtest-5/H2OFe-5_75.inp index 29dd889d1c..9cc73854b2 100644 --- a/tests/Fist/regtest-5/H2OFe-5_75.inp +++ b/tests/Fist/regtest-5/H2OFe-5_75.inp @@ -21,7 +21,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 diff --git a/tests/Fist/regtest-5/I3.inp b/tests/Fist/regtest-5/I3.inp index 77a0dcfefa..5749c24e42 100644 --- a/tests/Fist/regtest-5/I3.inp +++ b/tests/Fist/regtest-5/I3.inp @@ -68,7 +68,6 @@ &END &CELL ABC 15.74 15.74 15.74 - UNIT ANGSTROM &END CELL &COORD YC -8.7493523756 7.5049012562 13.5451065302 ACN diff --git a/tests/Fist/regtest-5/JAC.inp b/tests/Fist/regtest-5/JAC.inp index 5eb241ed1c..4a6b1f94b2 100644 --- a/tests/Fist/regtest-5/JAC.inp +++ b/tests/Fist/regtest-5/JAC.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 62.23 62.23 62.23 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/5dhfr_cube.psf diff --git a/tests/Fist/regtest-5/JAC_gen.inp b/tests/Fist/regtest-5/JAC_gen.inp index cca29bfaac..ea553014e6 100644 --- a/tests/Fist/regtest-5/JAC_gen.inp +++ b/tests/Fist/regtest-5/JAC_gen.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 62.23 62.23 62.23 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-5/JAC_us.inp b/tests/Fist/regtest-5/JAC_us.inp index 7f3c77dc0d..cfdb7479d1 100644 --- a/tests/Fist/regtest-5/JAC_us.inp +++ b/tests/Fist/regtest-5/JAC_us.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 62.23 62.23 62.23 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/5dhfr_cube.psf diff --git a/tests/Fist/regtest-5/N3dye_geoopt.inp b/tests/Fist/regtest-5/N3dye_geoopt.inp index 1524184449..7d24612611 100644 --- a/tests/Fist/regtest-5/N3dye_geoopt.inp +++ b/tests/Fist/regtest-5/N3dye_geoopt.inp @@ -93,7 +93,6 @@ &SUBSYS &CELL ABC 16.955 16.955 16.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY PSF diff --git a/tests/Fist/regtest-5/N3dye_vib_bfgs.inp b/tests/Fist/regtest-5/N3dye_vib_bfgs.inp index b94ec4f4ec..42cb5c36e5 100644 --- a/tests/Fist/regtest-5/N3dye_vib_bfgs.inp +++ b/tests/Fist/regtest-5/N3dye_vib_bfgs.inp @@ -93,7 +93,6 @@ &SUBSYS &CELL ABC 16.955 16.955 16.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY PSF diff --git a/tests/Fist/regtest-5/N3dye_vib_bfgs2.inp b/tests/Fist/regtest-5/N3dye_vib_bfgs2.inp index c0b66812a7..daf0fc9693 100644 --- a/tests/Fist/regtest-5/N3dye_vib_bfgs2.inp +++ b/tests/Fist/regtest-5/N3dye_vib_bfgs2.inp @@ -93,7 +93,6 @@ &SUBSYS &CELL ABC 16.955 16.955 16.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY PSF diff --git a/tests/Fist/regtest-5/N3dye_vib_inv_atoms.inp b/tests/Fist/regtest-5/N3dye_vib_inv_atoms.inp index b17f98fc0f..db5e6406e3 100644 --- a/tests/Fist/regtest-5/N3dye_vib_inv_atoms.inp +++ b/tests/Fist/regtest-5/N3dye_vib_inv_atoms.inp @@ -93,7 +93,6 @@ &SUBSYS &CELL ABC 16.955 16.955 16.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY PSF diff --git a/tests/Fist/regtest-5/N3dye_vib_restart_vec.inp b/tests/Fist/regtest-5/N3dye_vib_restart_vec.inp index 5717227b5b..35a3cbab6f 100644 --- a/tests/Fist/regtest-5/N3dye_vib_restart_vec.inp +++ b/tests/Fist/regtest-5/N3dye_vib_restart_vec.inp @@ -93,7 +93,6 @@ &SUBSYS &CELL ABC 16.955 16.955 16.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY PSF diff --git a/tests/Fist/regtest-5/N3dye_vib_restart_vec2.inp b/tests/Fist/regtest-5/N3dye_vib_restart_vec2.inp index 3b3bf37118..4328badcef 100644 --- a/tests/Fist/regtest-5/N3dye_vib_restart_vec2.inp +++ b/tests/Fist/regtest-5/N3dye_vib_restart_vec2.inp @@ -93,7 +93,6 @@ &SUBSYS &CELL ABC 16.955 16.955 16.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY PSF diff --git a/tests/Fist/regtest-5/N3dye_vib_restart_vec3.inp b/tests/Fist/regtest-5/N3dye_vib_restart_vec3.inp index b612d275eb..32cb2ea753 100644 --- a/tests/Fist/regtest-5/N3dye_vib_restart_vec3.inp +++ b/tests/Fist/regtest-5/N3dye_vib_restart_vec3.inp @@ -93,7 +93,6 @@ &SUBSYS &CELL ABC 16.955 16.955 16.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY PSF diff --git a/tests/Fist/regtest-5/N3dye_vib_restart_vec4.inp b/tests/Fist/regtest-5/N3dye_vib_restart_vec4.inp index c463653fe1..c72562a626 100644 --- a/tests/Fist/regtest-5/N3dye_vib_restart_vec4.inp +++ b/tests/Fist/regtest-5/N3dye_vib_restart_vec4.inp @@ -93,7 +93,6 @@ &SUBSYS &CELL ABC 16.955 16.955 16.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY PSF diff --git a/tests/Fist/regtest-5/acn-2.inp b/tests/Fist/regtest-5/acn-2.inp index dcf5f96f23..41f6bf62c4 100644 --- a/tests/Fist/regtest-5/acn-2.inp +++ b/tests/Fist/regtest-5/acn-2.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 27.0 27.0 27.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY GENERATE diff --git a/tests/Fist/regtest-5/arginine.inp b/tests/Fist/regtest-5/arginine.inp index 00abfd84ba..a52c0d6fba 100644 --- a/tests/Fist/regtest-5/arginine.inp +++ b/tests/Fist/regtest-5/arginine.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-5/arginine0.inp b/tests/Fist/regtest-5/arginine0.inp index 948930581d..001cb7ab9a 100644 --- a/tests/Fist/regtest-5/arginine0.inp +++ b/tests/Fist/regtest-5/arginine0.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-5/arginine_crossC.inp b/tests/Fist/regtest-5/arginine_crossC.inp index b0b0ae1f3f..ad5cbcd882 100644 --- a/tests/Fist/regtest-5/arginine_crossC.inp +++ b/tests/Fist/regtest-5/arginine_crossC.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest-5/argon_GENPOT.inp b/tests/Fist/regtest-5/argon_GENPOT.inp index 9fcab96d29..81dd0018fb 100644 --- a/tests/Fist/regtest-5/argon_GENPOT.inp +++ b/tests/Fist/regtest-5/argon_GENPOT.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 17.1580 17.158 17.158 - UNIT ANGSTROM &END CELL &COORD Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 diff --git a/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp b/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp index e8d2ffde8c..f714fe932c 100644 --- a/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp +++ b/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 15.2368 15.2368 15.2368 - UNIT ANGSTROM &END CELL &COORD Ar -7.6184000969 -7.6184000969 -7.6184000969 diff --git a/tests/Fist/regtest-5/ethene-vib-mode-sel-int.inp b/tests/Fist/regtest-5/ethene-vib-mode-sel-int.inp index 179a49e15a..b2f062004c 100644 --- a/tests/Fist/regtest-5/ethene-vib-mode-sel-int.inp +++ b/tests/Fist/regtest-5/ethene-vib-mode-sel-int.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-5/liquid.inp b/tests/Fist/regtest-5/liquid.inp index dc52ed4a2e..c2a5e3f10e 100644 --- a/tests/Fist/regtest-5/liquid.inp +++ b/tests/Fist/regtest-5/liquid.inp @@ -120,7 +120,6 @@ CHARGE -1.04121 &SUBSYS &CELL ABC 22.692 10.2269983 39.0000 - UNIT ANGSTROM &END CELL &COORD TI 1.1138597647768274E+01 -9.8783149483521016E-01 -1.0398898194631020E-01 t1 diff --git a/tests/Fist/regtest-5/phenobenz.inp b/tests/Fist/regtest-5/phenobenz.inp index a8aa8a2645..a5fb2f0e11 100644 --- a/tests/Fist/regtest-5/phenobenz.inp +++ b/tests/Fist/regtest-5/phenobenz.inp @@ -63,7 +63,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &COORD H 0.000 -2.462 4.000 X diff --git a/tests/Fist/regtest-5/wat125.inp b/tests/Fist/regtest-5/wat125.inp index 6ceb2ee003..956a286aee 100644 --- a/tests/Fist/regtest-5/wat125.inp +++ b/tests/Fist/regtest-5/wat125.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_xyz/wat125.xyz diff --git a/tests/Fist/regtest-5/wat_freq.inp b/tests/Fist/regtest-5/wat_freq.inp index c97e464aaa..15badbea7a 100644 --- a/tests/Fist/regtest-5/wat_freq.inp +++ b/tests/Fist/regtest-5/wat_freq.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD OT 3.0024173006 3.0061145185 2.9033933250 WAT diff --git a/tests/Fist/regtest-5/wat_freq_freeze.inp b/tests/Fist/regtest-5/wat_freq_freeze.inp index 1f72e75191..2adca73a9d 100644 --- a/tests/Fist/regtest-5/wat_freq_freeze.inp +++ b/tests/Fist/regtest-5/wat_freq_freeze.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD OT 3.0024173006 3.0061145185 2.9033933250 WAT diff --git a/tests/Fist/regtest-5/wat_freq_norot.inp b/tests/Fist/regtest-5/wat_freq_norot.inp index d39d7246e3..2f25ba9dd7 100644 --- a/tests/Fist/regtest-5/wat_freq_norot.inp +++ b/tests/Fist/regtest-5/wat_freq_norot.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD OT 3.0024173006 3.0061145185 2.9033933250 WAT diff --git a/tests/Fist/regtest-5/wat_mode_sel.inp b/tests/Fist/regtest-5/wat_mode_sel.inp index 95fac21e53..c219cf956b 100644 --- a/tests/Fist/regtest-5/wat_mode_sel.inp +++ b/tests/Fist/regtest-5/wat_mode_sel.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD OT 3.0024173006 3.0061145185 2.9033933250 WAT diff --git a/tests/Fist/regtest-5/wat_mode_sel_range.inp b/tests/Fist/regtest-5/wat_mode_sel_range.inp index dab6edd4cb..e90da3b944 100644 --- a/tests/Fist/regtest-5/wat_mode_sel_range.inp +++ b/tests/Fist/regtest-5/wat_mode_sel_range.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD OT 3.0024173006 3.0061145185 2.9033933250 WAT diff --git a/tests/Fist/regtest-5/water_reord.inp b/tests/Fist/regtest-5/water_reord.inp index 722832606b..e60359b723 100644 --- a/tests/Fist/regtest-5/water_reord.inp +++ b/tests/Fist/regtest-5/water_reord.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2s.pdb diff --git a/tests/Fist/regtest-6/C_tersoff.inp b/tests/Fist/regtest-6/C_tersoff.inp index b32bb9f085..f3d09b78ba 100644 --- a/tests/Fist/regtest-6/C_tersoff.inp +++ b/tests/Fist/regtest-6/C_tersoff.inp @@ -95,7 +95,6 @@ &SUBSYS &CELL ABC 20.10000 12.75000 12.30000 - UNIT ANGSTROM &END CELL &COORD C 5.02200 -0.70900 -3.68400 diff --git a/tests/Fist/regtest-6/H2O-32_PME_distr.inp b/tests/Fist/regtest-6/H2O-32_PME_distr.inp index d183758453..daf0543866 100644 --- a/tests/Fist/regtest-6/H2O-32_PME_distr.inp +++ b/tests/Fist/regtest-6/H2O-32_PME_distr.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-6/JAC_distr.inp b/tests/Fist/regtest-6/JAC_distr.inp index d17de6c3fb..f2d4273c2c 100644 --- a/tests/Fist/regtest-6/JAC_distr.inp +++ b/tests/Fist/regtest-6/JAC_distr.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 62.23 62.23 62.23 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/5dhfr_cube.psf diff --git a/tests/Fist/regtest-6/NaCl_fe.inp b/tests/Fist/regtest-6/NaCl_fe.inp index aaa38da045..4742e200e8 100644 --- a/tests/Fist/regtest-6/NaCl_fe.inp +++ b/tests/Fist/regtest-6/NaCl_fe.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 28.912 29.461 29.496 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NaCl_wat.pdb diff --git a/tests/Fist/regtest-6/Si_tersoff.inp b/tests/Fist/regtest-6/Si_tersoff.inp index 751534fdbd..369c408355 100644 --- a/tests/Fist/regtest-6/Si_tersoff.inp +++ b/tests/Fist/regtest-6/Si_tersoff.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 7.73 7.73 7.73 - UNIT ANGSTROM &END CELL &COORD Si 0 0 0 diff --git a/tests/Fist/regtest-6/Si_tersoff_2.inp b/tests/Fist/regtest-6/Si_tersoff_2.inp index fc317c3be5..294546f689 100644 --- a/tests/Fist/regtest-6/Si_tersoff_2.inp +++ b/tests/Fist/regtest-6/Si_tersoff_2.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 7.73 7.73 7.73 - UNIT ANGSTROM &END CELL &COORD Si 0.1000 0.0200 0.0800 diff --git a/tests/Fist/regtest-6/Si_tersoff_3.inp b/tests/Fist/regtest-6/Si_tersoff_3.inp index c12b958aaf..285d2c3794 100644 --- a/tests/Fist/regtest-6/Si_tersoff_3.inp +++ b/tests/Fist/regtest-6/Si_tersoff_3.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 21.7236 21.7236 21.7236 - UNIT ANGSTROM &END CELL &COORD SI 0.000000 0.000000 0.000000 diff --git a/tests/Fist/regtest-6/Si_tersoff_rcut.inp b/tests/Fist/regtest-6/Si_tersoff_rcut.inp index 8d69f69b97..4812c318a3 100644 --- a/tests/Fist/regtest-6/Si_tersoff_rcut.inp +++ b/tests/Fist/regtest-6/Si_tersoff_rcut.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 7.73 7.73 7.73 - UNIT ANGSTROM &END CELL &COORD Si 0 0 0 diff --git a/tests/Fist/regtest-6/argon_ext.inp b/tests/Fist/regtest-6/argon_ext.inp index 8286708cf0..0943f9f8b2 100644 --- a/tests/Fist/regtest-6/argon_ext.inp +++ b/tests/Fist/regtest-6/argon_ext.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-6/cf_genpot.inp b/tests/Fist/regtest-6/cf_genpot.inp index 65cdb51428..ff72a14cc9 100644 --- a/tests/Fist/regtest-6/cf_genpot.inp +++ b/tests/Fist/regtest-6/cf_genpot.inp @@ -50,7 +50,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &COORD O 0.836735 0.866553 0.738297 diff --git a/tests/Fist/regtest-6/cf_genpot_debug.inp b/tests/Fist/regtest-6/cf_genpot_debug.inp index 788a4d2eee..80f481f5b9 100644 --- a/tests/Fist/regtest-6/cf_genpot_debug.inp +++ b/tests/Fist/regtest-6/cf_genpot_debug.inp @@ -50,7 +50,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &COORD O 0.836735 0.866553 0.738297 diff --git a/tests/Fist/regtest-6/cubane_0.inp b/tests/Fist/regtest-6/cubane_0.inp index 0e1289704b..734ae5757e 100644 --- a/tests/Fist/regtest-6/cubane_0.inp +++ b/tests/Fist/regtest-6/cubane_0.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/cubane.psf diff --git a/tests/Fist/regtest-6/cubane_15.inp b/tests/Fist/regtest-6/cubane_15.inp index 8fb3e8eb02..0056622875 100644 --- a/tests/Fist/regtest-6/cubane_15.inp +++ b/tests/Fist/regtest-6/cubane_15.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/cubane.psf diff --git a/tests/Fist/regtest-6/ethene_colv1_g.inp b/tests/Fist/regtest-6/ethene_colv1_g.inp index b3ccbf37eb..8c661e5104 100644 --- a/tests/Fist/regtest-6/ethene_colv1_g.inp +++ b/tests/Fist/regtest-6/ethene_colv1_g.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-6/ethene_colv2_g.inp b/tests/Fist/regtest-6/ethene_colv2_g.inp index faef63942f..e28f79b6a0 100644 --- a/tests/Fist/regtest-6/ethene_colv2_g.inp +++ b/tests/Fist/regtest-6/ethene_colv2_g.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest-6/extern_pot-test-01.inp b/tests/Fist/regtest-6/extern_pot-test-01.inp index 0c2ce713b8..7425b7da36 100644 --- a/tests/Fist/regtest-6/extern_pot-test-01.inp +++ b/tests/Fist/regtest-6/extern_pot-test-01.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD Ar 2.5 2.5 2.0 diff --git a/tests/Fist/regtest-6/extern_pot-test-02.inp b/tests/Fist/regtest-6/extern_pot-test-02.inp index c09e9b850b..4ab9661012 100644 --- a/tests/Fist/regtest-6/extern_pot-test-02.inp +++ b/tests/Fist/regtest-6/extern_pot-test-02.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD Ar 2.5 2.5 2.0 diff --git a/tests/Fist/regtest-6/extern_pot-test-03.inp b/tests/Fist/regtest-6/extern_pot-test-03.inp index 00331eb386..fb605fed53 100644 --- a/tests/Fist/regtest-6/extern_pot-test-03.inp +++ b/tests/Fist/regtest-6/extern_pot-test-03.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD Ar 2.5 2.5 2.0 diff --git a/tests/Fist/regtest-6/nh3-meta-1_g.inp b/tests/Fist/regtest-6/nh3-meta-1_g.inp index 188b9a888c..de700dc9cd 100644 --- a/tests/Fist/regtest-6/nh3-meta-1_g.inp +++ b/tests/Fist/regtest-6/nh3-meta-1_g.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/nh3.psf diff --git a/tests/Fist/regtest-6/uo2_buckmorse_nve.inp b/tests/Fist/regtest-6/uo2_buckmorse_nve.inp index 15ce03186e..c69626076d 100644 --- a/tests/Fist/regtest-6/uo2_buckmorse_nve.inp +++ b/tests/Fist/regtest-6/uo2_buckmorse_nve.inp @@ -64,7 +64,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-6/water_3_ddist.inp b/tests/Fist/regtest-6/water_3_ddist.inp index d8381a50e6..5f52382d02 100644 --- a/tests/Fist/regtest-6/water_3_ddist.inp +++ b/tests/Fist/regtest-6/water_3_ddist.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE_FUNCTION diff --git a/tests/Fist/regtest-6/water_3_ddist_g.inp b/tests/Fist/regtest-6/water_3_ddist_g.inp index 0b8f90d7af..347fc88827 100644 --- a/tests/Fist/regtest-6/water_3_ddist_g.inp +++ b/tests/Fist/regtest-6/water_3_ddist_g.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE_FUNCTION diff --git a/tests/Fist/regtest-6/water_3_dist_centers.inp b/tests/Fist/regtest-6/water_3_dist_centers.inp index 0cdc97cae2..f882733c6a 100644 --- a/tests/Fist/regtest-6/water_3_dist_centers.inp +++ b/tests/Fist/regtest-6/water_3_dist_centers.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-6/water_3_dist_centers2.inp b/tests/Fist/regtest-6/water_3_dist_centers2.inp index d70818a905..102d28b89c 100644 --- a/tests/Fist/regtest-6/water_3_dist_centers2.inp +++ b/tests/Fist/regtest-6/water_3_dist_centers2.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-6/water_3_dist_centers3.inp b/tests/Fist/regtest-6/water_3_dist_centers3.inp index 70e6288dc0..c2c45b7639 100644 --- a/tests/Fist/regtest-6/water_3_dist_centers3.inp +++ b/tests/Fist/regtest-6/water_3_dist_centers3.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-6/water_3_dist_g.inp b/tests/Fist/regtest-6/water_3_dist_g.inp index 8e5eeb723e..0ac37194cd 100644 --- a/tests/Fist/regtest-6/water_3_dist_g.inp +++ b/tests/Fist/regtest-6/water_3_dist_g.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-6/water_3_dist_xyz.inp b/tests/Fist/regtest-6/water_3_dist_xyz.inp index cea42e59f7..1b3c3d9843 100644 --- a/tests/Fist/regtest-6/water_3_dist_xyz.inp +++ b/tests/Fist/regtest-6/water_3_dist_xyz.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest-7/uo2_nvt-1.inp b/tests/Fist/regtest-7/uo2_nvt-1.inp index 42bef62a2c..54195d1252 100644 --- a/tests/Fist/regtest-7/uo2_nvt-1.inp +++ b/tests/Fist/regtest-7/uo2_nvt-1.inp @@ -63,7 +63,6 @@ &SUBSYS &CELL ABC 5.468 5.468 5.468 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_1x1x1.psf diff --git a/tests/Fist/regtest-7/uo2_nvt.inp b/tests/Fist/regtest-7/uo2_nvt.inp index 329bb20877..33fdec39a6 100644 --- a/tests/Fist/regtest-7/uo2_nvt.inp +++ b/tests/Fist/regtest-7/uo2_nvt.inp @@ -70,7 +70,6 @@ &SUBSYS &CELL ABC 5.468 5.468 5.468 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_1x1x1.psf diff --git a/tests/Fist/regtest-7/uo2_nvt_0.inp b/tests/Fist/regtest-7/uo2_nvt_0.inp index 4143e74a2c..e308e01cc6 100644 --- a/tests/Fist/regtest-7/uo2_nvt_0.inp +++ b/tests/Fist/regtest-7/uo2_nvt_0.inp @@ -70,7 +70,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &COORD U 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-7/uo2_nvt_1.inp b/tests/Fist/regtest-7/uo2_nvt_1.inp index 6de0f7abf9..86acb6bca8 100644 --- a/tests/Fist/regtest-7/uo2_nvt_1.inp +++ b/tests/Fist/regtest-7/uo2_nvt_1.inp @@ -76,7 +76,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &COORD O 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-7/uo2_nvt_2.inp b/tests/Fist/regtest-7/uo2_nvt_2.inp index 85b96f1ec7..ac2ccd21cf 100644 --- a/tests/Fist/regtest-7/uo2_nvt_2.inp +++ b/tests/Fist/regtest-7/uo2_nvt_2.inp @@ -76,7 +76,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &COORD O 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-7/uo2_nvt_3.inp b/tests/Fist/regtest-7/uo2_nvt_3.inp index a44d16a8cc..a4357fd3d6 100644 --- a/tests/Fist/regtest-7/uo2_nvt_3.inp +++ b/tests/Fist/regtest-7/uo2_nvt_3.inp @@ -76,7 +76,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &COORD O 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-7/uo2_nvt_4.inp b/tests/Fist/regtest-7/uo2_nvt_4.inp index 224e943687..ac0829903e 100644 --- a/tests/Fist/regtest-7/uo2_nvt_4.inp +++ b/tests/Fist/regtest-7/uo2_nvt_4.inp @@ -76,7 +76,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &COORD O 0.0 0.0 0.0 diff --git a/tests/Fist/regtest-7/uo2_shell_npe_1.inp b/tests/Fist/regtest-7/uo2_shell_npe_1.inp index 31550c0008..7e4fa91398 100644 --- a/tests/Fist/regtest-7/uo2_shell_npe_1.inp +++ b/tests/Fist/regtest-7/uo2_shell_npe_1.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npe_2.inp b/tests/Fist/regtest-7/uo2_shell_npe_2.inp index 2ec288962d..ced66bc557 100644 --- a/tests/Fist/regtest-7/uo2_shell_npe_2.inp +++ b/tests/Fist/regtest-7/uo2_shell_npe_2.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npe_2res.inp b/tests/Fist/regtest-7/uo2_shell_npe_2res.inp index 8c1ce84259..5bb2e9730e 100644 --- a/tests/Fist/regtest-7/uo2_shell_npe_2res.inp +++ b/tests/Fist/regtest-7/uo2_shell_npe_2res.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npe_3.inp b/tests/Fist/regtest-7/uo2_shell_npe_3.inp index 61a14082f3..410757d287 100644 --- a/tests/Fist/regtest-7/uo2_shell_npe_3.inp +++ b/tests/Fist/regtest-7/uo2_shell_npe_3.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npe_4.inp b/tests/Fist/regtest-7/uo2_shell_npe_4.inp index b362ba86ea..b0415bac47 100644 --- a/tests/Fist/regtest-7/uo2_shell_npe_4.inp +++ b/tests/Fist/regtest-7/uo2_shell_npe_4.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npe_5.inp b/tests/Fist/regtest-7/uo2_shell_npe_5.inp index 4d1220954c..7e598146a6 100644 --- a/tests/Fist/regtest-7/uo2_shell_npe_5.inp +++ b/tests/Fist/regtest-7/uo2_shell_npe_5.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npe_6.inp b/tests/Fist/regtest-7/uo2_shell_npe_6.inp index 85ffc5ec5c..9b71ff4fdc 100644 --- a/tests/Fist/regtest-7/uo2_shell_npe_6.inp +++ b/tests/Fist/regtest-7/uo2_shell_npe_6.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npt300.inp b/tests/Fist/regtest-7/uo2_shell_npt300.inp index e69856293c..957c4f14b0 100644 --- a/tests/Fist/regtest-7/uo2_shell_npt300.inp +++ b/tests/Fist/regtest-7/uo2_shell_npt300.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npt_dsc.inp b/tests/Fist/regtest-7/uo2_shell_npt_dsc.inp index 8471edefd1..c0ee3276a6 100644 --- a/tests/Fist/regtest-7/uo2_shell_npt_dsc.inp +++ b/tests/Fist/regtest-7/uo2_shell_npt_dsc.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npt_msd.inp b/tests/Fist/regtest-7/uo2_shell_npt_msd.inp index 53cf9d60cd..b9475555b4 100644 --- a/tests/Fist/regtest-7/uo2_shell_npt_msd.inp +++ b/tests/Fist/regtest-7/uo2_shell_npt_msd.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npt_vdt.inp b/tests/Fist/regtest-7/uo2_shell_npt_vdt.inp index 50607d0494..136fc42451 100644 --- a/tests/Fist/regtest-7/uo2_shell_npt_vdt.inp +++ b/tests/Fist/regtest-7/uo2_shell_npt_vdt.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npt_vdt_2.inp b/tests/Fist/regtest-7/uo2_shell_npt_vdt_2.inp index a4b9e26020..cdcb1a75c4 100644 --- a/tests/Fist/regtest-7/uo2_shell_npt_vdt_2.inp +++ b/tests/Fist/regtest-7/uo2_shell_npt_vdt_2.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npti.inp b/tests/Fist/regtest-7/uo2_shell_npti.inp index a1b21fc102..4ef5fbc708 100644 --- a/tests/Fist/regtest-7/uo2_shell_npti.inp +++ b/tests/Fist/regtest-7/uo2_shell_npti.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_npti_b.inp b/tests/Fist/regtest-7/uo2_shell_npti_b.inp index dffd83bbb2..c5b2bdd725 100644 --- a/tests/Fist/regtest-7/uo2_shell_npti_b.inp +++ b/tests/Fist/regtest-7/uo2_shell_npti_b.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nve.inp b/tests/Fist/regtest-7/uo2_shell_nve.inp index 9655c4fae1..78fa89fcf7 100644 --- a/tests/Fist/regtest-7/uo2_shell_nve.inp +++ b/tests/Fist/regtest-7/uo2_shell_nve.inp @@ -63,7 +63,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nve_dsc.inp b/tests/Fist/regtest-7/uo2_shell_nve_dsc.inp index fe3aba197a..b95d71da0e 100644 --- a/tests/Fist/regtest-7/uo2_shell_nve_dsc.inp +++ b/tests/Fist/regtest-7/uo2_shell_nve_dsc.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nve_r.inp b/tests/Fist/regtest-7/uo2_shell_nve_r.inp index 229f8adee6..8d15b8a60b 100644 --- a/tests/Fist/regtest-7/uo2_shell_nve_r.inp +++ b/tests/Fist/regtest-7/uo2_shell_nve_r.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nve_shnose.inp b/tests/Fist/regtest-7/uo2_shell_nve_shnose.inp index 498abd9632..8eb568c2de 100644 --- a/tests/Fist/regtest-7/uo2_shell_nve_shnose.inp +++ b/tests/Fist/regtest-7/uo2_shell_nve_shnose.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nve_vdt.inp b/tests/Fist/regtest-7/uo2_shell_nve_vdt.inp index 5840e539c7..6b571a8869 100644 --- a/tests/Fist/regtest-7/uo2_shell_nve_vdt.inp +++ b/tests/Fist/regtest-7/uo2_shell_nve_vdt.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nve_vdt_r.inp b/tests/Fist/regtest-7/uo2_shell_nve_vdt_r.inp index 3482307645..d2530ae313 100644 --- a/tests/Fist/regtest-7/uo2_shell_nve_vdt_r.inp +++ b/tests/Fist/regtest-7/uo2_shell_nve_vdt_r.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt.inp b/tests/Fist/regtest-7/uo2_shell_nvt.inp index ed897e3933..5d8ee56c67 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_res.inp b/tests/Fist/regtest-7/uo2_shell_nvt_res.inp index 04e8db957b..ddef0d3bd8 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_res.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_res.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_res_2.inp b/tests/Fist/regtest-7/uo2_shell_nvt_res_2.inp index c5e6cb39c7..2e6cb626e1 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_res_2.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_res_2.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR.inp index a9febba41b..3be6bd2a66 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR_NOSE.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR_NOSE.inp index 8443400cf8..61d672cb62 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR_NOSE.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR_NOSE.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR_R.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR_R.inp index 4bae30efa2..e3101ca83b 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR_R.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shCSVR_R.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shnose.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shnose.inp index 3c3dc3a1e1..38e267663b 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shnose.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shnose.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shnose_b.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shnose_b.inp index 557a5edb3d..23897c5955 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shnose_b.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shnose_b.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shnose_c.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shnose_c.inp index d2bd7b2ad4..e5d825b6ef 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shnose_c.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shnose_c.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shnose_r.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shnose_r.inp index 7958063adc..a9af6365c8 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shnose_r.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shnose_r.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shnosemass.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shnosemass.inp index 7cd8068b71..d203ac6e31 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shnosemass.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shnosemass.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_shnosemass_r.inp b/tests/Fist/regtest-7/uo2_shell_nvt_shnosemass_r.inp index 7795284122..00d0a297a9 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_shnosemass_r.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_shnosemass_r.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_tkind.inp b/tests/Fist/regtest-7/uo2_shell_nvt_tkind.inp index 7fcdb4a51f..57468af8f3 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_tkind.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_tkind.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-7/uo2_shell_nvt_tkind_1.inp b/tests/Fist/regtest-7/uo2_shell_nvt_tkind_1.inp index 5778970e28..1adb2cb625 100644 --- a/tests/Fist/regtest-7/uo2_shell_nvt_tkind_1.inp +++ b/tests/Fist/regtest-7/uo2_shell_nvt_tkind_1.inp @@ -65,7 +65,6 @@ &SUBSYS &CELL ABC 10.936 10.936 10.936 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/uo2_2x2x2.psf diff --git a/tests/Fist/regtest-8/G87.inp b/tests/Fist/regtest-8/G87.inp index ff2a5c541f..40e87ae2f0 100644 --- a/tests/Fist/regtest-8/G87.inp +++ b/tests/Fist/regtest-8/G87.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ala-wat.gtop diff --git a/tests/Fist/regtest-8/G87_2.inp b/tests/Fist/regtest-8/G87_2.inp index f480426f2e..4c2a1cb529 100644 --- a/tests/Fist/regtest-8/G87_2.inp +++ b/tests/Fist/regtest-8/G87_2.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ala-wat.gtop diff --git a/tests/Fist/regtest-8/G96.inp b/tests/Fist/regtest-8/G96.inp index 435e02c5e5..c2fb1ff0fd 100644 --- a/tests/Fist/regtest-8/G96.inp +++ b/tests/Fist/regtest-8/G96.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ala-wat.gtop diff --git a/tests/Fist/regtest-8/G96_ei_scale.inp b/tests/Fist/regtest-8/G96_ei_scale.inp index a56a88d0cd..fb481e57dc 100644 --- a/tests/Fist/regtest-8/G96_ei_scale.inp +++ b/tests/Fist/regtest-8/G96_ei_scale.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ala-wat.gtop diff --git a/tests/Fist/regtest-8/water.inp b/tests/Fist/regtest-8/water.inp index 6e3a005f2b..be6d4452ad 100644 --- a/tests/Fist/regtest-8/water.inp +++ b/tests/Fist/regtest-8/water.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE water.gtop diff --git a/tests/Fist/regtest-8/water_2.inp b/tests/Fist/regtest-8/water_2.inp index 693597b794..dd1c2ccbb7 100644 --- a/tests/Fist/regtest-8/water_2.inp +++ b/tests/Fist/regtest-8/water_2.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE water.gtop diff --git a/tests/Fist/regtest-8/water_vel.inp b/tests/Fist/regtest-8/water_vel.inp index 9eaa33ad84..6db063f12a 100644 --- a/tests/Fist/regtest-8/water_vel.inp +++ b/tests/Fist/regtest-8/water_vel.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &TOPOLOGY USE_G96_VELOCITY diff --git a/tests/Fist/regtest-9/H2O-32_NPT_CVSR.inp b/tests/Fist/regtest-9/H2O-32_NPT_CVSR.inp index 82921a8af5..0e9c95e0e1 100644 --- a/tests/Fist/regtest-9/H2O-32_NPT_CVSR.inp +++ b/tests/Fist/regtest-9/H2O-32_NPT_CVSR.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp index c5a2c90534..212609afb5 100644 --- a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp +++ b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp index 2ef02ab5ea..586b3e03fa 100644 --- a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp +++ b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_R.inp b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_R.inp index 25c2fbe40c..5f0178f6c8 100644 --- a/tests/Fist/regtest-9/H2O-32_NPT_CVSR_R.inp +++ b/tests/Fist/regtest-9/H2O-32_NPT_CVSR_R.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp index 7909e45445..1fbed5dc94 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp index 71db3adbc9..d606873d71 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp index 0047724512..9a54f2cde3 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp index 62d6f2827a..153dfc472d 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp index 41be0d5d5f..5a2e1a19ce 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp index a8a73ccdfd..fe6c2e894c 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp index 471ad4ef2b..04c3ff3409 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp index bb4567ffc9..4b64ee0730 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp index 3ca56d9588..37984157c9 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/1atom_multipole.inp b/tests/Fist/regtest/1atom_multipole.inp index af44db3dd7..e46411c997 100644 --- a/tests/Fist/regtest/1atom_multipole.inp +++ b/tests/Fist/regtest/1atom_multipole.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 20. 20. 20. - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 0.000 diff --git a/tests/Fist/regtest/H+.inp b/tests/Fist/regtest/H+.inp index c8ecac1a60..9aacef6994 100644 --- a/tests/Fist/regtest/H+.inp +++ b/tests/Fist/regtest/H+.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 25.0 25.0 25.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/Fist/regtest/Si_1000.inp b/tests/Fist/regtest/Si_1000.inp index 763d3365aa..1763d3ff30 100644 --- a/tests/Fist/regtest/Si_1000.inp +++ b/tests/Fist/regtest/Si_1000.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 27.1550 27.1550 27.1550 - UNIT ANGSTROM &END CELL &COORD Si 0.000000 0.000000 0.000000 diff --git a/tests/Fist/regtest/TNF2.inp b/tests/Fist/regtest/TNF2.inp index 2e86cc7bb7..ab98fc1267 100644 --- a/tests/Fist/regtest/TNF2.inp +++ b/tests/Fist/regtest/TNF2.inp @@ -228,7 +228,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY COORDINATE XYZ diff --git a/tests/Fist/regtest/argon.inp b/tests/Fist/regtest/argon.inp index 03fb14957f..6743eeed4f 100644 --- a/tests/Fist/regtest/argon.inp +++ b/tests/Fist/regtest/argon.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 17.1580 17.158 17.158 - UNIT ANGSTROM &END CELL &COORD Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 diff --git a/tests/Fist/regtest/argon_msst.inp b/tests/Fist/regtest/argon_msst.inp index b202702f2e..309121513b 100644 --- a/tests/Fist/regtest/argon_msst.inp +++ b/tests/Fist/regtest/argon_msst.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 13.9057 12.9595 13.9676 - UNIT ANGSTROM &END CELL &COORD Ar 0.0 0.0 0.0 diff --git a/tests/Fist/regtest/argon_msst_damped.inp b/tests/Fist/regtest/argon_msst_damped.inp index 999413cdfe..483fa5218a 100644 --- a/tests/Fist/regtest/argon_msst_damped.inp +++ b/tests/Fist/regtest/argon_msst_damped.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 13.9057 12.9595 13.9676 - UNIT ANGSTROM &END CELL &COORD Ar 0.0 0.0 0.0 diff --git a/tests/Fist/regtest/argon_npt.inp b/tests/Fist/regtest/argon_npt.inp index 198105d0a1..22e8923da1 100644 --- a/tests/Fist/regtest/argon_npt.inp +++ b/tests/Fist/regtest/argon_npt.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 17.1580 17.158 17.158 - UNIT ANGSTROM &END CELL &COORD Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 diff --git a/tests/Fist/regtest/butane.inp b/tests/Fist/regtest/butane.inp index 24e53585a2..cd1df336c5 100644 --- a/tests/Fist/regtest/butane.inp +++ b/tests/Fist/regtest/butane.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala.inp b/tests/Fist/regtest/deca_ala.inp index 75d4279262..6948669e9c 100644 --- a/tests/Fist/regtest/deca_ala.inp +++ b/tests/Fist/regtest/deca_ala.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala2.inp b/tests/Fist/regtest/deca_ala2.inp index a15b6b8c43..e3e0d95cb9 100644 --- a/tests/Fist/regtest/deca_ala2.inp +++ b/tests/Fist/regtest/deca_ala2.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala2_xyz.inp b/tests/Fist/regtest/deca_ala2_xyz.inp index aa4c2a050d..af3b7a7149 100644 --- a/tests/Fist/regtest/deca_ala2_xyz.inp +++ b/tests/Fist/regtest/deca_ala2_xyz.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala2_xyz_pdb.inp b/tests/Fist/regtest/deca_ala2_xyz_pdb.inp index d70974ad13..cb8dfab95c 100644 --- a/tests/Fist/regtest/deca_ala2_xyz_pdb.inp +++ b/tests/Fist/regtest/deca_ala2_xyz_pdb.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala3.inp b/tests/Fist/regtest/deca_ala3.inp index 8c37651948..c4a6442d31 100644 --- a/tests/Fist/regtest/deca_ala3.inp +++ b/tests/Fist/regtest/deca_ala3.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala4.inp b/tests/Fist/regtest/deca_ala4.inp index ebe7f1f462..10343e944a 100644 --- a/tests/Fist/regtest/deca_ala4.inp +++ b/tests/Fist/regtest/deca_ala4.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala5.inp b/tests/Fist/regtest/deca_ala5.inp index 1770b5f1f0..484b3c3825 100644 --- a/tests/Fist/regtest/deca_ala5.inp +++ b/tests/Fist/regtest/deca_ala5.inp @@ -18,7 +18,6 @@ &CELL CELL_FILE_NAME cell-deca_ala CELL_FILE_FORMAT CP2K - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala_avg2.inp b/tests/Fist/regtest/deca_ala_avg2.inp index 6e2084fb59..3e4c48c7c9 100644 --- a/tests/Fist/regtest/deca_ala_avg2.inp +++ b/tests/Fist/regtest/deca_ala_avg2.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala_intern.inp b/tests/Fist/regtest/deca_ala_intern.inp index b27eca9eef..bae8fe7f7c 100644 --- a/tests/Fist/regtest/deca_ala_intern.inp +++ b/tests/Fist/regtest/deca_ala_intern.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala_noavg.inp b/tests/Fist/regtest/deca_ala_noavg.inp index 3ee9036ef7..d9841f86f6 100644 --- a/tests/Fist/regtest/deca_ala_noavg.inp +++ b/tests/Fist/regtest/deca_ala_noavg.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala_reftraj.inp b/tests/Fist/regtest/deca_ala_reftraj.inp index b95ea85562..9a282a2663 100644 --- a/tests/Fist/regtest/deca_ala_reftraj.inp +++ b/tests/Fist/regtest/deca_ala_reftraj.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala_reftraj2.inp b/tests/Fist/regtest/deca_ala_reftraj2.inp index 7954303ad1..88c11c6458 100644 --- a/tests/Fist/regtest/deca_ala_reftraj2.inp +++ b/tests/Fist/regtest/deca_ala_reftraj2.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala_reftraj3.inp b/tests/Fist/regtest/deca_ala_reftraj3.inp index 5093cd56b1..9852450563 100644 --- a/tests/Fist/regtest/deca_ala_reftraj3.inp +++ b/tests/Fist/regtest/deca_ala_reftraj3.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/deca_ala_subsys_section.txt b/tests/Fist/regtest/deca_ala_subsys_section.txt index a4efdefe47..bc8d02cf4c 100644 --- a/tests/Fist/regtest/deca_ala_subsys_section.txt +++ b/tests/Fist/regtest/deca_ala_subsys_section.txt @@ -1,7 +1,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/Fist/regtest/ef.inp b/tests/Fist/regtest/ef.inp index 1f71af72c7..43ca393181 100644 --- a/tests/Fist/regtest/ef.inp +++ b/tests/Fist/regtest/ef.inp @@ -57,7 +57,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD C 2.0 2.0 2.0 diff --git a/tests/Fist/regtest/ethene.inp b/tests/Fist/regtest/ethene.inp index 7288580449..fcdf3116f5 100644 --- a/tests/Fist/regtest/ethene.inp +++ b/tests/Fist/regtest/ethene.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/ethene.pdb diff --git a/tests/Fist/regtest/gmax.inp b/tests/Fist/regtest/gmax.inp index 95ec465e59..2180aa82f7 100644 --- a/tests/Fist/regtest/gmax.inp +++ b/tests/Fist/regtest/gmax.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/h2.inp b/tests/Fist/regtest/h2.inp index 8d63f07292..89fc2271eb 100644 --- a/tests/Fist/regtest/h2.inp +++ b/tests/Fist/regtest/h2.inp @@ -32,7 +32,6 @@ &CELL ABC 10 10 10 PERIODIC NONE - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.3 diff --git a/tests/Fist/regtest/h2_parse.inp b/tests/Fist/regtest/h2_parse.inp index 1ffae121ec..5f40033957 100644 --- a/tests/Fist/regtest/h2_parse.inp +++ b/tests/Fist/regtest/h2_parse.inp @@ -31,9 +31,8 @@ &SUBSYS &CELL # parse the exponential format without dot - ABC 10 10 1E1 + ABC 10 10 1.E1 PERIODIC NONE - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.3 diff --git a/tests/Fist/regtest/h2o-32-g3x3-mult.inp b/tests/Fist/regtest/h2o-32-g3x3-mult.inp index b35c8cafcb..51fb4d7488 100644 --- a/tests/Fist/regtest/h2o-32-g3x3-mult.inp +++ b/tests/Fist/regtest/h2o-32-g3x3-mult.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/h2po4.inp b/tests/Fist/regtest/h2po4.inp index bc70700709..3105806cb6 100644 --- a/tests/Fist/regtest/h2po4.inp +++ b/tests/Fist/regtest/h2po4.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 24.1317 24.1317 24.1317 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME ../sample_psf/h2po4.psf diff --git a/tests/Fist/regtest/multi_frag.inp b/tests/Fist/regtest/multi_frag.inp index 4f8e35f233..0e303ee193 100644 --- a/tests/Fist/regtest/multi_frag.inp +++ b/tests/Fist/regtest/multi_frag.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 38.2908000 37.8868000 38.0118000 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/multi_frag.pdb diff --git a/tests/Fist/regtest/multi_frag_check.inp b/tests/Fist/regtest/multi_frag_check.inp index 9ff1b8d59c..ef2ea28307 100644 --- a/tests/Fist/regtest/multi_frag_check.inp +++ b/tests/Fist/regtest/multi_frag_check.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 38.2908000 37.8868000 38.0118000 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/multi_frag.pdb diff --git a/tests/Fist/regtest/multi_psf.inp b/tests/Fist/regtest/multi_psf.inp index b0bf7bde7c..36308b6286 100644 --- a/tests/Fist/regtest/multi_psf.inp +++ b/tests/Fist/regtest/multi_psf.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 34.2920000 34.0500000 34.4732000 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/full_system.pdb diff --git a/tests/Fist/regtest/multipole_ch_dip.dbg_f.inp b/tests/Fist/regtest/multipole_ch_dip.dbg_f.inp index e88ec37dcf..fe44669c9d 100644 --- a/tests/Fist/regtest/multipole_ch_dip.dbg_f.inp +++ b/tests/Fist/regtest/multipole_ch_dip.dbg_f.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_ch_dip.dbg_f_real.inp b/tests/Fist/regtest/multipole_ch_dip.dbg_f_real.inp index e8a33fe47e..1435c86278 100644 --- a/tests/Fist/regtest/multipole_ch_dip.dbg_f_real.inp +++ b/tests/Fist/regtest/multipole_ch_dip.dbg_f_real.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_ch_dip.dbg_f_rec.inp b/tests/Fist/regtest/multipole_ch_dip.dbg_f_rec.inp index c5eb914628..e6e2420625 100644 --- a/tests/Fist/regtest/multipole_ch_dip.dbg_f_rec.inp +++ b/tests/Fist/regtest/multipole_ch_dip.dbg_f_rec.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_ch_dip_qu.dbg_f.inp b/tests/Fist/regtest/multipole_ch_dip_qu.dbg_f.inp index 5f203a70e2..252bcbd026 100644 --- a/tests/Fist/regtest/multipole_ch_dip_qu.dbg_f.inp +++ b/tests/Fist/regtest/multipole_ch_dip_qu.dbg_f.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_ch_qu.dbg_f.inp b/tests/Fist/regtest/multipole_ch_qu.dbg_f.inp index b5f0b09528..f262350322 100644 --- a/tests/Fist/regtest/multipole_ch_qu.dbg_f.inp +++ b/tests/Fist/regtest/multipole_ch_qu.dbg_f.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_ch_qu.dbg_f_real.inp b/tests/Fist/regtest/multipole_ch_qu.dbg_f_real.inp index e531120186..591b154d61 100644 --- a/tests/Fist/regtest/multipole_ch_qu.dbg_f_real.inp +++ b/tests/Fist/regtest/multipole_ch_qu.dbg_f_real.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_ch_qu.dbg_f_rec.inp b/tests/Fist/regtest/multipole_ch_qu.dbg_f_rec.inp index 0139cb80ff..6b53d1fb40 100644 --- a/tests/Fist/regtest/multipole_ch_qu.dbg_f_rec.inp +++ b/tests/Fist/regtest/multipole_ch_qu.dbg_f_rec.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_charge.dbg_f.inp b/tests/Fist/regtest/multipole_charge.dbg_f.inp index 1f2df52148..c8b4c55e6e 100644 --- a/tests/Fist/regtest/multipole_charge.dbg_f.inp +++ b/tests/Fist/regtest/multipole_charge.dbg_f.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_charge.dbg_f_real.inp b/tests/Fist/regtest/multipole_charge.dbg_f_real.inp index f4adbd7dc9..51fb4893de 100644 --- a/tests/Fist/regtest/multipole_charge.dbg_f_real.inp +++ b/tests/Fist/regtest/multipole_charge.dbg_f_real.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_charge.dbg_f_rec.inp b/tests/Fist/regtest/multipole_charge.dbg_f_rec.inp index 8dc1e63e37..8359c6ddec 100644 --- a/tests/Fist/regtest/multipole_charge.dbg_f_rec.inp +++ b/tests/Fist/regtest/multipole_charge.dbg_f_rec.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_charge.inp b/tests/Fist/regtest/multipole_charge.inp index ff7fc26126..db0821927a 100644 --- a/tests/Fist/regtest/multipole_charge.inp +++ b/tests/Fist/regtest/multipole_charge.inp @@ -75,7 +75,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_charge2.inp b/tests/Fist/regtest/multipole_charge2.inp index 3ba3f37c7e..3feac1e05a 100644 --- a/tests/Fist/regtest/multipole_charge2.inp +++ b/tests/Fist/regtest/multipole_charge2.inp @@ -75,7 +75,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_charge3.inp b/tests/Fist/regtest/multipole_charge3.inp index b35ea42cab..6467191171 100644 --- a/tests/Fist/regtest/multipole_charge3.inp +++ b/tests/Fist/regtest/multipole_charge3.inp @@ -75,7 +75,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.0 diff --git a/tests/Fist/regtest/multipole_charge_check.inp b/tests/Fist/regtest/multipole_charge_check.inp index 9dda980951..31b7fcfc7f 100644 --- a/tests/Fist/regtest/multipole_charge_check.inp +++ b/tests/Fist/regtest/multipole_charge_check.inp @@ -58,7 +58,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_charge_dipole.inp b/tests/Fist/regtest/multipole_charge_dipole.inp index 076fe1f3dc..6799e5ebba 100644 --- a/tests/Fist/regtest/multipole_charge_dipole.inp +++ b/tests/Fist/regtest/multipole_charge_dipole.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.00 0.00 0.00 diff --git a/tests/Fist/regtest/multipole_charge_quadrupole.inp b/tests/Fist/regtest/multipole_charge_quadrupole.inp index 29e9e0950a..6481b2b202 100644 --- a/tests/Fist/regtest/multipole_charge_quadrupole.inp +++ b/tests/Fist/regtest/multipole_charge_quadrupole.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.00 0.00 0.00 diff --git a/tests/Fist/regtest/multipole_dip_qu.dbg_f.inp b/tests/Fist/regtest/multipole_dip_qu.dbg_f.inp index cf3eaf33ab..90be4684e2 100644 --- a/tests/Fist/regtest/multipole_dip_qu.dbg_f.inp +++ b/tests/Fist/regtest/multipole_dip_qu.dbg_f.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_dip_qu.dbg_f_real.inp b/tests/Fist/regtest/multipole_dip_qu.dbg_f_real.inp index edca35cbc2..31dbb2ffd4 100644 --- a/tests/Fist/regtest/multipole_dip_qu.dbg_f_real.inp +++ b/tests/Fist/regtest/multipole_dip_qu.dbg_f_real.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_dip_qu.dbg_f_rec.inp b/tests/Fist/regtest/multipole_dip_qu.dbg_f_rec.inp index 39d4a1c44b..c0884accb6 100644 --- a/tests/Fist/regtest/multipole_dip_qu.dbg_f_rec.inp +++ b/tests/Fist/regtest/multipole_dip_qu.dbg_f_rec.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_dipole.dbg_f.inp b/tests/Fist/regtest/multipole_dipole.dbg_f.inp index 1f6d8f243d..ece39bd949 100644 --- a/tests/Fist/regtest/multipole_dipole.dbg_f.inp +++ b/tests/Fist/regtest/multipole_dipole.dbg_f.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_dipole.dbg_f_real.inp b/tests/Fist/regtest/multipole_dipole.dbg_f_real.inp index b72a2abb7f..b131da053f 100644 --- a/tests/Fist/regtest/multipole_dipole.dbg_f_real.inp +++ b/tests/Fist/regtest/multipole_dipole.dbg_f_real.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_dipole.dbg_f_rec.inp b/tests/Fist/regtest/multipole_dipole.dbg_f_rec.inp index d414843514..c91a7dad2b 100644 --- a/tests/Fist/regtest/multipole_dipole.dbg_f_rec.inp +++ b/tests/Fist/regtest/multipole_dipole.dbg_f_rec.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_dipole.inp b/tests/Fist/regtest/multipole_dipole.inp index b1f32de8c6..db396ee4b0 100644 --- a/tests/Fist/regtest/multipole_dipole.inp +++ b/tests/Fist/regtest/multipole_dipole.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.00 0.00 0.00 diff --git a/tests/Fist/regtest/multipole_dipole_quadrupole.inp b/tests/Fist/regtest/multipole_dipole_quadrupole.inp index 6509fb2645..f991cca389 100644 --- a/tests/Fist/regtest/multipole_dipole_quadrupole.inp +++ b/tests/Fist/regtest/multipole_dipole_quadrupole.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.00 0.00 0.00 diff --git a/tests/Fist/regtest/multipole_quadrupole.dbg_f.inp b/tests/Fist/regtest/multipole_quadrupole.dbg_f.inp index 06041e3601..02a2565257 100644 --- a/tests/Fist/regtest/multipole_quadrupole.dbg_f.inp +++ b/tests/Fist/regtest/multipole_quadrupole.dbg_f.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_quadrupole.dbg_f_real.inp b/tests/Fist/regtest/multipole_quadrupole.dbg_f_real.inp index 52039c310d..0e9f721727 100644 --- a/tests/Fist/regtest/multipole_quadrupole.dbg_f_real.inp +++ b/tests/Fist/regtest/multipole_quadrupole.dbg_f_real.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_quadrupole.dbg_f_rec.inp b/tests/Fist/regtest/multipole_quadrupole.dbg_f_rec.inp index 483f8af942..e10a55099b 100644 --- a/tests/Fist/regtest/multipole_quadrupole.dbg_f_rec.inp +++ b/tests/Fist/regtest/multipole_quadrupole.dbg_f_rec.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/multipole_quadrupole.inp b/tests/Fist/regtest/multipole_quadrupole.inp index abb199bc28..0fb942af8a 100644 --- a/tests/Fist/regtest/multipole_quadrupole.inp +++ b/tests/Fist/regtest/multipole_quadrupole.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.00 0.00 0.00 diff --git a/tests/Fist/regtest/multipole_zero.inp b/tests/Fist/regtest/multipole_zero.inp index 11fc45ea8e..16dbe97c0d 100644 --- a/tests/Fist/regtest/multipole_zero.inp +++ b/tests/Fist/regtest/multipole_zero.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/pot_bend.inp b/tests/Fist/regtest/pot_bend.inp index 118faca8d5..3e083f6a20 100644 --- a/tests/Fist/regtest/pot_bend.inp +++ b/tests/Fist/regtest/pot_bend.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_O diff --git a/tests/Fist/regtest/pot_bond.inp b/tests/Fist/regtest/pot_bond.inp index c8fd49f574..409f4c9303 100644 --- a/tests/Fist/regtest/pot_bond.inp +++ b/tests/Fist/regtest/pot_bond.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_O diff --git a/tests/Fist/regtest/pot_input.inp b/tests/Fist/regtest/pot_input.inp index e6ce0f4512..2697329ab0 100644 --- a/tests/Fist/regtest/pot_input.inp +++ b/tests/Fist/regtest/pot_input.inp @@ -258,7 +258,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_B diff --git a/tests/Fist/regtest/pot_onfo.inp b/tests/Fist/regtest/pot_onfo.inp index 8d44c7154b..2b0d05f891 100644 --- a/tests/Fist/regtest/pot_onfo.inp +++ b/tests/Fist/regtest/pot_onfo.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_O diff --git a/tests/Fist/regtest/pot_onfo_elec.inp b/tests/Fist/regtest/pot_onfo_elec.inp index 2ef887db63..ce176c6729 100644 --- a/tests/Fist/regtest/pot_onfo_elec.inp +++ b/tests/Fist/regtest/pot_onfo_elec.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_O diff --git a/tests/Fist/regtest/pot_tor.inp b/tests/Fist/regtest/pot_tor.inp index 88aa5554d9..3d84299fa4 100644 --- a/tests/Fist/regtest/pot_tor.inp +++ b/tests/Fist/regtest/pot_tor.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_O diff --git a/tests/Fist/regtest/pot_ub.inp b/tests/Fist/regtest/pot_ub.inp index fc513828d5..2ac3379699 100644 --- a/tests/Fist/regtest/pot_ub.inp +++ b/tests/Fist/regtest/pot_ub.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_O diff --git a/tests/Fist/regtest/water32_hbonds_2.inp b/tests/Fist/regtest/water32_hbonds_2.inp index e594edb5a0..28d92aa73b 100644 --- a/tests/Fist/regtest/water32_hbonds_2.inp +++ b/tests/Fist/regtest/water32_hbonds_2.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/Fist/regtest/water_1.inp b/tests/Fist/regtest/water_1.inp index 5e9cba9ca6..1b4dc385e6 100644 --- a/tests/Fist/regtest/water_1.inp +++ b/tests/Fist/regtest/water_1.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest/water_1_res_1.inp b/tests/Fist/regtest/water_1_res_1.inp index 3abf0299db..c1830adc7f 100644 --- a/tests/Fist/regtest/water_1_res_1.inp +++ b/tests/Fist/regtest/water_1_res_1.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest/water_1_res_2.inp b/tests/Fist/regtest/water_1_res_2.inp index 5db68edba6..76576ca117 100644 --- a/tests/Fist/regtest/water_1_res_2.inp +++ b/tests/Fist/regtest/water_1_res_2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest/water_1_res_3.inp b/tests/Fist/regtest/water_1_res_3.inp index aaf83372af..079f725d70 100644 --- a/tests/Fist/regtest/water_1_res_3.inp +++ b/tests/Fist/regtest/water_1_res_3.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/regtest/water_2.inp b/tests/Fist/regtest/water_2.inp index 8535227368..2c1b0acf07 100644 --- a/tests/Fist/regtest/water_2.inp +++ b/tests/Fist/regtest/water_2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest/water_2_rescaleF.inp b/tests/Fist/regtest/water_2_rescaleF.inp index 7e73da66d6..de7c051399 100644 --- a/tests/Fist/regtest/water_2_rescaleF.inp +++ b/tests/Fist/regtest/water_2_rescaleF.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest/water_3.inp b/tests/Fist/regtest/water_3.inp index 08ecd30257..ddb31b16ed 100644 --- a/tests/Fist/regtest/water_3.inp +++ b/tests/Fist/regtest/water_3.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest/water_3_dist.inp b/tests/Fist/regtest/water_3_dist.inp index 835e56ee9b..4cf4ee37c7 100644 --- a/tests/Fist/regtest/water_3_dist.inp +++ b/tests/Fist/regtest/water_3_dist.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COLVAR &DISTANCE diff --git a/tests/Fist/regtest/water_3_g3x3.inp b/tests/Fist/regtest/water_3_g3x3.inp index f34c61d10f..cbce772e37 100644 --- a/tests/Fist/regtest/water_3_g3x3.inp +++ b/tests/Fist/regtest/water_3_g3x3.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest/water_hbonds_dist.inp b/tests/Fist/regtest/water_hbonds_dist.inp index efee3d90ca..e67ce7f944 100644 --- a/tests/Fist/regtest/water_hbonds_dist.inp +++ b/tests/Fist/regtest/water_hbonds_dist.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_2.pdb diff --git a/tests/Fist/regtest/water_intern.inp b/tests/Fist/regtest/water_intern.inp index d6d3bca84d..503ca7c30c 100644 --- a/tests/Fist/regtest/water_intern.inp +++ b/tests/Fist/regtest/water_intern.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/water_1.pdb diff --git a/tests/Fist/water.inp b/tests/Fist/water.inp index 3100e6acb5..9acaa5bb1c 100644 --- a/tests/Fist/water.inp +++ b/tests/Fist/water.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O diff --git a/tests/Fist/water3.inp b/tests/Fist/water3.inp index 06b44dbb77..5790baf719 100644 --- a/tests/Fist/water3.inp +++ b/tests/Fist/water3.inp @@ -53,7 +53,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O diff --git a/tests/Fist/water512.inp b/tests/Fist/water512.inp index fcf1f7aac2..21b7794ae1 100644 --- a/tests/Fist/water512.inp +++ b/tests/Fist/water512.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 23.01943016 6.956552982 0.7100297213 H2O diff --git a/tests/Fist/water8192.inp b/tests/Fist/water8192.inp index fd43f762f4..b226225849 100644 --- a/tests/Fist/water8192.inp +++ b/tests/Fist/water8192.inp @@ -58,7 +58,6 @@ &SUBSYS &CELL ABC 60.00 55.00 84.00 - UNIT ANGSTROM #SUBCELL_PARAMETER 2.0 &END CELL &COORD diff --git a/tests/Fist/water_1.inp b/tests/Fist/water_1.inp index 73a2bf63ac..6bbca05847 100644 --- a/tests/Fist/water_1.inp +++ b/tests/Fist/water_1.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME sample_pdb/water_1.pdb diff --git a/tests/Fist/water_2.inp b/tests/Fist/water_2.inp index 86b9d8105e..213b7d04d3 100644 --- a/tests/Fist/water_2.inp +++ b/tests/Fist/water_2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME sample_pdb/water_2.pdb diff --git a/tests/Fist/water_IPBV.inp b/tests/Fist/water_IPBV.inp index 1b8c61dfce..67e64d863c 100644 --- a/tests/Fist/water_IPBV.inp +++ b/tests/Fist/water_IPBV.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE_NAME sample_psf/ipbv.psf diff --git a/tests/KG/regtest/h2o-2.inp b/tests/KG/regtest/h2o-2.inp index 53ae9171ac..41a5386ad6 100644 --- a/tests/KG/regtest/h2o-2.inp +++ b/tests/KG/regtest/h2o-2.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL &COORD O .00000000 .00000000 .00000000 H2O diff --git a/tests/KG/regtest/h2o.inp b/tests/KG/regtest/h2o.inp index d731552063..106a4b47fd 100644 --- a/tests/KG/regtest/h2o.inp +++ b/tests/KG/regtest/h2o.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL &COORD O .00000000 .00000000 .00000000 H2O diff --git a/tests/KG/regtest/h2o_energy.inp b/tests/KG/regtest/h2o_energy.inp index 915febe773..c47cc3da39 100644 --- a/tests/KG/regtest/h2o_energy.inp +++ b/tests/KG/regtest/h2o_energy.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL &COORD O .00000000 .00000000 .00000000 H2O diff --git a/tests/KG/regtest/kg_gpw_1H2O_TF.inp b/tests/KG/regtest/kg_gpw_1H2O_TF.inp index fd965fa9ba..a5fcd2ddbb 100644 --- a/tests/KG/regtest/kg_gpw_1H2O_TF.inp +++ b/tests/KG/regtest/kg_gpw_1H2O_TF.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -1.583 5.333 1.560 H2O diff --git a/tests/KG/regtest/kg_gpw_2H2O_llp.inp b/tests/KG/regtest/kg_gpw_2H2O_llp.inp index fb2e508314..191f861b16 100644 --- a/tests/KG/regtest/kg_gpw_2H2O_llp.inp +++ b/tests/KG/regtest/kg_gpw_2H2O_llp.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -1.7337966306 5.3885627144 1.7224082741 H2O diff --git a/tests/KG/regtest/kg_gpw_2H2O_md.inp b/tests/KG/regtest/kg_gpw_2H2O_md.inp index f2bf93279e..a32af64330 100644 --- a/tests/KG/regtest/kg_gpw_2H2O_md.inp +++ b/tests/KG/regtest/kg_gpw_2H2O_md.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O -1.7337966306 5.3885627144 1.7224082741 H2O diff --git a/tests/KG/regtest/kg_gpw_2H2O_pbellp_geoch.inp b/tests/KG/regtest/kg_gpw_2H2O_pbellp_geoch.inp index 0e289c77fe..e616ac59ae 100644 --- a/tests/KG/regtest/kg_gpw_2H2O_pbellp_geoch.inp +++ b/tests/KG/regtest/kg_gpw_2H2O_pbellp_geoch.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -1.7337966306 5.3885627144 1.7224082741 H2Oc diff --git a/tests/KG/regtest/kg_gpw_2H2O_ppot.inp b/tests/KG/regtest/kg_gpw_2H2O_ppot.inp index b09c74b5b7..51a4975096 100644 --- a/tests/KG/regtest/kg_gpw_2H2O_ppot.inp +++ b/tests/KG/regtest/kg_gpw_2H2O_ppot.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -1.7337966306 5.3885627144 1.7224082741 H2O diff --git a/tests/KG/regtest/nai-0.inp b/tests/KG/regtest/nai-0.inp index 0384a55367..498c36ee69 100644 --- a/tests/KG/regtest/nai-0.inp +++ b/tests/KG/regtest/nai-0.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 7.940 7.940 7.940 - UNIT ANGSTROM &END CELL &COORD I 0.05444808 -0.15740044 0.24414683 diff --git a/tests/KG/regtest/nai-1.inp b/tests/KG/regtest/nai-1.inp index 6b0385e959..47d4cd2e1c 100644 --- a/tests/KG/regtest/nai-1.inp +++ b/tests/KG/regtest/nai-1.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 7.940 7.940 7.940 - UNIT ANGSTROM &END CELL &COORD I 0.05444808 -0.15740044 0.24414683 diff --git a/tests/KG/regtest/nai-2.inp b/tests/KG/regtest/nai-2.inp index c6f212baa8..43291a8619 100644 --- a/tests/KG/regtest/nai-2.inp +++ b/tests/KG/regtest/nai-2.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 7.940 7.940 7.940 - UNIT ANGSTROM &END CELL &COORD I 0.05444808 -0.15740044 0.24414683 diff --git a/tests/KG/regtest/nai-3.inp b/tests/KG/regtest/nai-3.inp index 0987058416..b90a00fc3c 100644 --- a/tests/KG/regtest/nai-3.inp +++ b/tests/KG/regtest/nai-3.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 7.940 7.940 7.940 - UNIT ANGSTROM &END CELL &COORD I 0.05444808 -0.15740044 0.24414683 diff --git a/tests/KG/regtest/nai-4.inp b/tests/KG/regtest/nai-4.inp index 3b546fcc06..68dbaa3cc4 100644 --- a/tests/KG/regtest/nai-4.inp +++ b/tests/KG/regtest/nai-4.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 7.940 7.940 7.940 - UNIT ANGSTROM &END CELL &COORD I 0.05444808 -0.15740044 0.24414683 diff --git a/tests/KG/regtest/nai-5.inp b/tests/KG/regtest/nai-5.inp index 25955890a3..5851fc250c 100644 --- a/tests/KG/regtest/nai-5.inp +++ b/tests/KG/regtest/nai-5.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 7.940 7.940 7.940 - UNIT ANGSTROM &END CELL &COORD I 0.05444808 -0.15740044 0.24414683 diff --git a/tests/MC/regtest/GEMC_NVT_box1.inp b/tests/MC/regtest/GEMC_NVT_box1.inp index ab4c9bcf55..943484eeda 100644 --- a/tests/MC/regtest/GEMC_NVT_box1.inp +++ b/tests/MC/regtest/GEMC_NVT_box1.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/GEMC_NVT_box2.inp b/tests/MC/regtest/GEMC_NVT_box2.inp index df7f379bff..061ae235d0 100644 --- a/tests/MC/regtest/GEMC_NVT_box2.inp +++ b/tests/MC/regtest/GEMC_NVT_box2.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/GEMC_NpT_box1.inp b/tests/MC/regtest/GEMC_NpT_box1.inp index 1912bcdd48..197f1b5449 100644 --- a/tests/MC/regtest/GEMC_NpT_box1.inp +++ b/tests/MC/regtest/GEMC_NpT_box1.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/GEMC_NpT_box2.inp b/tests/MC/regtest/GEMC_NpT_box2.inp index 4d159b805c..b1e5e02511 100644 --- a/tests/MC/regtest/GEMC_NpT_box2.inp +++ b/tests/MC/regtest/GEMC_NpT_box2.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/GEMC_swap_box1.inp b/tests/MC/regtest/GEMC_swap_box1.inp index 8b54140519..f0d690b3a3 100644 --- a/tests/MC/regtest/GEMC_swap_box1.inp +++ b/tests/MC/regtest/GEMC_swap_box1.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/MC_Fist_box1.inp b/tests/MC/regtest/MC_Fist_box1.inp index 06c7495ee1..406c905c7e 100644 --- a/tests/MC/regtest/MC_Fist_box1.inp +++ b/tests/MC/regtest/MC_Fist_box1.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/MC_Fist_box2.inp b/tests/MC/regtest/MC_Fist_box2.inp index cd471c8437..a006441305 100644 --- a/tests/MC/regtest/MC_Fist_box2.inp +++ b/tests/MC/regtest/MC_Fist_box2.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/MC_KG.inp b/tests/MC/regtest/MC_KG.inp index 398d564f05..d0485d6c50 100644 --- a/tests/MC/regtest/MC_KG.inp +++ b/tests/MC/regtest/MC_KG.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 2.8618391587 1.1262212638 0.8067716497 diff --git a/tests/MC/regtest/MC_QS.inp b/tests/MC/regtest/MC_QS.inp index 0840f0b357..c6be3a94ca 100644 --- a/tests/MC/regtest/MC_QS.inp +++ b/tests/MC/regtest/MC_QS.inp @@ -23,10 +23,8 @@ &SUBSYS &CELL ABC 5.04977 5.04977 5.04977 - UNIT ANGSTROM &CELL_REF ABC 4.04977 4.04977 4.04977 - UNIT ANGSTROM &END CELL_REF &END CELL &COORD diff --git a/tests/MC/regtest/bias_template.inp b/tests/MC/regtest/bias_template.inp index a487a8243e..eaf0c0be6f 100644 --- a/tests/MC/regtest/bias_template.inp +++ b/tests/MC/regtest/bias_template.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/canonical.inp b/tests/MC/regtest/canonical.inp index c5bdcc3c2f..f8255f35d0 100644 --- a/tests/MC/regtest/canonical.inp +++ b/tests/MC/regtest/canonical.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/canonical_bias.inp b/tests/MC/regtest/canonical_bias.inp index 9b7a68af99..afbe2a60d5 100644 --- a/tests/MC/regtest/canonical_bias.inp +++ b/tests/MC/regtest/canonical_bias.inp @@ -78,7 +78,6 @@ &SUBSYS &CELL ABC 13.5 13.5 13.5 - UNIT ANGSTROM &END CELL &COORD O 11.667599837210 7.964352234664 0.059453614019 diff --git a/tests/MC/regtest/virial.inp b/tests/MC/regtest/virial.inp index b4b5db1ada..4d1665e98a 100644 --- a/tests/MC/regtest/virial.inp +++ b/tests/MC/regtest/virial.inp @@ -56,7 +56,6 @@ &SUBSYS &CELL ABC 25.0 25.0 25.0 - UNIT ANGSTROM &END CELL &COORD O 6.1371705951283127E-02 8.5534046517078618E-03 1.8293898158102066E-02 diff --git a/tests/NEB/regtest-1/2gly_B-NEB.inp b/tests/NEB/regtest-1/2gly_B-NEB.inp index 38f4440987..33a60f1e36 100644 --- a/tests/NEB/regtest-1/2gly_B-NEB.inp +++ b/tests/NEB/regtest-1/2gly_B-NEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-1/2gly_CI-NEB.inp b/tests/NEB/regtest-1/2gly_CI-NEB.inp index 8765695bb4..e419f89fc8 100644 --- a/tests/NEB/regtest-1/2gly_CI-NEB.inp +++ b/tests/NEB/regtest-1/2gly_CI-NEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-1/2gly_EB-NEB.inp b/tests/NEB/regtest-1/2gly_EB-NEB.inp index ac4acaa8b2..dcd1a7a54d 100644 --- a/tests/NEB/regtest-1/2gly_EB-NEB.inp +++ b/tests/NEB/regtest-1/2gly_EB-NEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-1/2gly_IT-NEB.inp b/tests/NEB/regtest-1/2gly_IT-NEB.inp index 9625542849..1084e56563 100644 --- a/tests/NEB/regtest-1/2gly_IT-NEB.inp +++ b/tests/NEB/regtest-1/2gly_IT-NEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-1/TEST_FILES_RESET b/tests/NEB/regtest-1/TEST_FILES_RESET index 856d809d51..2117b37eff 100644 --- a/tests/NEB/regtest-1/TEST_FILES_RESET +++ b/tests/NEB/regtest-1/TEST_FILES_RESET @@ -49,3 +49,6 @@ 2gly_CI-NEB.inp 2gly_EB-NEB.inp 2gly_IT-NEB.inp +# numerics +2gly_B-NEB.inp +2gly_CI-NEB.inp diff --git a/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp b/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp index ece4a69c3d..d944ca4149 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-2/2gly_DIIS-NEB.inp b/tests/NEB/regtest-2/2gly_DIIS-NEB.inp index 706ac780f1..e6188f6287 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-NEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-NEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp b/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp index 34fae87f80..4e537d3d19 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp b/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp index 50d3ed244a..c3cd3db2db 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp b/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp index 8ccafe14c7..906c9f0aa8 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-2/2gly_DIIS-SM.inp b/tests/NEB/regtest-2/2gly_DIIS-SM.inp index ab25c6cc5f..bc91fd1865 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-SM.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-SM.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-2/TEST_FILES_RESET b/tests/NEB/regtest-2/TEST_FILES_RESET index f85e3eb58d..d5c096991f 100644 --- a/tests/NEB/regtest-2/TEST_FILES_RESET +++ b/tests/NEB/regtest-2/TEST_FILES_RESET @@ -65,3 +65,6 @@ 2gly_DIIS-SD-2.inp 2gly_DIIS-SD-NEB.inp 2gly_DIIS-SM.inp +# numerics +2gly_DIIS-SD-2.inp +2gly_DIIS-SD-NEB.inp diff --git a/tests/NEB/regtest-3/2gly_IT-NEB-res.inp b/tests/NEB/regtest-3/2gly_IT-NEB-res.inp index ae0dbcb04f..8eece13113 100644 --- a/tests/NEB/regtest-3/2gly_IT-NEB-res.inp +++ b/tests/NEB/regtest-3/2gly_IT-NEB-res.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-3/2gly_IT-NEB.inp b/tests/NEB/regtest-3/2gly_IT-NEB.inp index 96bb8abf6e..b3836f3002 100644 --- a/tests/NEB/regtest-3/2gly_IT-NEB.inp +++ b/tests/NEB/regtest-3/2gly_IT-NEB.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-3/TEST_FILES_RESET b/tests/NEB/regtest-3/TEST_FILES_RESET index a7ee9f2e5b..719f49a076 100644 --- a/tests/NEB/regtest-3/TEST_FILES_RESET +++ b/tests/NEB/regtest-3/TEST_FILES_RESET @@ -16,3 +16,5 @@ # numerics 2gly_IT-NEB.inp 2gly_IT-NEB-res.inp +# numerics +2gly_IT-NEB-res.inp diff --git a/tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp b/tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp index dbdfe9d352..0ed69e822a 100644 --- a/tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp +++ b/tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-4/2gly_IT-NEB-CV.inp b/tests/NEB/regtest-4/2gly_IT-NEB-CV.inp index 6a25650869..bdbbb7e915 100644 --- a/tests/NEB/regtest-4/2gly_IT-NEB-CV.inp +++ b/tests/NEB/regtest-4/2gly_IT-NEB-CV.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_BETA diff --git a/tests/NEB/regtest-4/NEB-MIXED.inp b/tests/NEB/regtest-4/NEB-MIXED.inp index 90c7ee23ae..81918a20df 100644 --- a/tests/NEB/regtest-4/NEB-MIXED.inp +++ b/tests/NEB/regtest-4/NEB-MIXED.inp @@ -21,7 +21,6 @@ &END &CELL ABC 19.7299995 19.7299995 19.7299995 - UNIT ANGSTROM &END CELL &COORD O 0.5452667 -0.3260423 -0.1309573 diff --git a/tests/NEB/regtest-4/TEST_FILES_RESET b/tests/NEB/regtest-4/TEST_FILES_RESET index ab73541f4d..87c14e11e9 100644 --- a/tests/NEB/regtest-4/TEST_FILES_RESET +++ b/tests/NEB/regtest-4/TEST_FILES_RESET @@ -11,3 +11,6 @@ #numerics parallel bfgs 2gly_IT-NEB-CV.inp 2gly_IT-NEB-CV-res.inp +# numerics +2gly_IT-NEB-CV.inp +2gly_IT-NEB-CV-res.inp diff --git a/tests/Pimd/h2o_pint.inp b/tests/Pimd/h2o_pint.inp index abb47a6bcd..94a449e1a2 100644 --- a/tests/Pimd/h2o_pint.inp +++ b/tests/Pimd/h2o_pint.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/Pimd/h2o_pint_fist.inp b/tests/Pimd/h2o_pint_fist.inp index 2182ac0f7c..ef21777517 100644 --- a/tests/Pimd/h2o_pint_fist.inp +++ b/tests/Pimd/h2o_pint_fist.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../Fist/sample_pdb/water_1.pdb diff --git a/tests/QMMM/QS/Ar-qmmm.inp b/tests/QMMM/QS/Ar-qmmm.inp index 6c6fa9ec93..f71a29cfbd 100644 --- a/tests/QMMM/QS/Ar-qmmm.inp +++ b/tests/QMMM/QS/Ar-qmmm.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 17.1580 17.158 17.158 - UNIT ANGSTROM &END CELL &COORD Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 @@ -158,7 +157,6 @@ &QMMM &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL NOCOMPATIBILITY &QM_KIND He diff --git a/tests/QMMM/QS/C4H10-qmmm-gauss.inp b/tests/QMMM/QS/C4H10-qmmm-gauss.inp index 07cc19c6f4..6b575ded2d 100644 --- a/tests/QMMM/QS/C4H10-qmmm-gauss.inp +++ b/tests/QMMM/QS/C4H10-qmmm-gauss.inp @@ -41,7 +41,6 @@ WARNING duplicate non firstlevel section MM_KIND &QMMM &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS &LINK @@ -82,7 +81,6 @@ WARNING duplicate non firstlevel section MM_KIND &SUBSYS &CELL ABC 25.0 25.0 25.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/qmmm.inp b/tests/QMMM/QS/qmmm.inp index cd1bd8b22d..7051c4c289 100644 --- a/tests/QMMM/QS/qmmm.inp +++ b/tests/QMMM/QS/qmmm.inp @@ -76,7 +76,6 @@ WARNING duplicate non firstlevel section MM_KIND &QMMM &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS &MM_KIND H @@ -102,7 +101,6 @@ WARNING duplicate non firstlevel section MM_KIND &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O diff --git a/tests/QMMM/QS/regtest-1/Ar-qmmm.inp b/tests/QMMM/QS/regtest-1/Ar-qmmm.inp index 4a56aaaf31..fb4c8ce773 100644 --- a/tests/QMMM/QS/regtest-1/Ar-qmmm.inp +++ b/tests/QMMM/QS/regtest-1/Ar-qmmm.inp @@ -42,7 +42,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL NOCOMPATIBILITY &QM_KIND He @@ -52,7 +51,6 @@ &SUBSYS &CELL ABC 17.1580 17.158 17.158 - UNIT ANGSTROM &END CELL &COORD Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 Ar1 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp index 99646096d7..bebfb8d7b8 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp @@ -72,7 +72,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCENTER @@ -105,7 +104,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp index ffec921154..34ac0325a3 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -104,7 +103,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp index c28135a538..49205e2ab2 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp @@ -52,7 +52,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS &INTERPOLATOR @@ -88,7 +87,6 @@ &SUBSYS &CELL ABC 20.00 20.00 20.00 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET DZVP-GTH-BLYP diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp index 5f2f44470a..b64dbc1cf1 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCENTER @@ -104,7 +103,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp index 99d39bf912..36a8a319cd 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp @@ -77,7 +77,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS &MM_KIND H @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp index 4249b9dc80..7562aad3fc 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp index dfc141ae82..771a7a1335 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp index 41b76d769b..edcdb5d349 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp index ce24223628..163184574f 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp @@ -72,7 +72,6 @@ NOCENTER &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -104,7 +103,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp index e42aa7e046..7d45d045ea 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp @@ -73,7 +73,6 @@ NOCENTER0 &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -105,7 +104,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.9106165000 2.0519380000 0.3250165000 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp index bffdce951d..2db7335dc3 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp index c15c59cd80..28cf6636a1 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp @@ -72,7 +72,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -104,7 +103,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp index 1f1164f696..934b2aab25 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp @@ -43,7 +43,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -75,7 +74,6 @@ &SUBSYS &CELL ABC 20.00 20.00 20.00 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET DZVP-GTH-BLYP diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp index 9a64405316..e5af5dff12 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp index f75c2abee5..77bb73bd21 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp index a38e20d0c3..a56dcae9c1 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp index 7d58cc8909..be64fac18d 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp index a1cd4b04a3..3003998119 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp @@ -71,7 +71,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -103,7 +102,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O -1.617979 -0.948062 -2.341650 H2O diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp index 7cfe81917e..8e5773f297 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp @@ -39,7 +39,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL NONE NOCOMPATIBILITY @@ -56,7 +55,6 @@ &SUBSYS &CELL ABC 20.00 20.00 20.00 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET DZVP-GTH-BLYP diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp index b06543d10b..3741d3fa49 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp index 14c5f4ca63..27c101a3a1 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp index 345c16ee7d..ad4d64d0bf 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp index 7ce9504b5a..9a3150f0d5 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp index 20dd880741..467eeb02e8 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp index ae177035f4..a414ebf215 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp index 2b713e0ca0..231a071b95 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp index db04612350..195a91aff4 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp index c60a02052d..c40bc2e9da 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp index 0db7ac7c31..c530b28379 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp index 5ea4215664..b27a4fabb4 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp index 6210b7665b..6b38f07e73 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp index e937714496..461719998a 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp index a700bdcd19..9e9e5d7c2f 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp index 858c49f245..a214790741 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp index 6927904a59..81e9d77745 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp index e9b834ba25..86b0100e6b 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp index 39fa570d0c..35d5b01a62 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp index 892f0e2ea9..3e525260f7 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp index f7dacc87b3..f8928a7247 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp index 85d63101ff..324e8ac75c 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp index 628ed3269b..bdcac7ab7f 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp index 4efc709f39..b41ec361e8 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp index 866e5f1e98..f341db5c70 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp index 82d089179e..404f0d56aa 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp index a184fceaca..b9f5cb0629 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp index 3a7445e5e4..73f0363a81 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp index 2c86325088..99f5eef395 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp index 545350ba44..cda723881e 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp index d44f86f05a..7d14637888 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp index 5f49a1e409..a4fb4ea45f 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp index 5f983ed50a..d5c8f232e4 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp index db768987b7..21ed9243ab 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp index 262405c950..f567b465c3 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp @@ -76,7 +76,6 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - UNIT ANGSTROM &END CELL ECOUPL S-WAVE NOCOMPATIBILITY @@ -109,7 +108,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp b/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp index 6d255b13b4..681c16bd53 100644 --- a/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp +++ b/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -95,7 +94,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp index 0c0e5a0bb5..49b10f1ea4 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL &COORD C 2.613500 1.706000 3.004500 diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp index 2b5d3a49e8..020780a40c 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -71,7 +70,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp index 99884098b1..fba8d54a91 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -89,7 +88,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND F BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp index cb169beb2a..64671bff3f 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -83,7 +82,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND F BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp index 3a398f9cca..7839476907 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -101,7 +100,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp index 690ec02305..e6f0951862 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -87,7 +86,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp index 91271b58ae..a9ec6d5104 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -89,7 +88,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp index 51df755f9d..64de45ffed 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -85,7 +84,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp index eedc196a63..7bac3837f5 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -90,7 +89,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp index 0d506b36d9..741faa172a 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -100,7 +99,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp index 8eb3c0ac2e..76de008657 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -122,7 +121,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp index a9a0ae6c59..74049045be 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -87,7 +86,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/constr.inp b/tests/QMMM/QS/regtest-3/constr.inp index 0e002bb734..331c3c2084 100644 --- a/tests/QMMM/QS/regtest-3/constr.inp +++ b/tests/QMMM/QS/regtest-3/constr.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -97,7 +96,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &COORD CTL3 5.2415000000 8.5880000000 0.4115000000 diff --git a/tests/QMMM/QS/regtest-3/constr_hb_mm.inp b/tests/QMMM/QS/regtest-3/constr_hb_mm.inp index a57001bef6..f497d06cb2 100644 --- a/tests/QMMM/QS/regtest-3/constr_hb_mm.inp +++ b/tests/QMMM/QS/regtest-3/constr_hb_mm.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -97,7 +96,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &COORD CTL3 5.2415000000 8.5880000000 0.4115000000 diff --git a/tests/QMMM/QS/regtest-3/constr_hb_qm.inp b/tests/QMMM/QS/regtest-3/constr_hb_qm.inp index 6c67368a8d..3b21591315 100644 --- a/tests/QMMM/QS/regtest-3/constr_hb_qm.inp +++ b/tests/QMMM/QS/regtest-3/constr_hb_qm.inp @@ -36,7 +36,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -97,7 +96,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &COORD CTL3 5.2415000000 8.5880000000 0.4115000000 diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp index 2a982acf81..5f94a16161 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp @@ -195,7 +195,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 12.0 10.0 12.0 - UNIT ANGSTROM &END ECOUPL GAUSS NOCOMPATIBILITY @@ -225,7 +224,6 @@ &SUBSYS &CELL ABC 40.0 40.0 40.0 - UNIT ANGSTROM &END CELL &COORD SI 2.9548060272 4.3764542511 4.3406638776 diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp index 4dc6506e8f..97cd2972ac 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp @@ -195,7 +195,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 12.0 10.0 12.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -236,7 +235,6 @@ &SUBSYS &CELL ABC 40.0 40.0 40.0 - UNIT ANGSTROM &END CELL &COORD SI 2.9548060272 4.3764542511 4.3406638776 diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp index 1fcfb99a34..d839b085d3 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp @@ -195,7 +195,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 12.0 10.0 12.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -225,7 +224,6 @@ &SUBSYS &CELL ABC 40.0 40.0 40.0 - UNIT ANGSTROM &END CELL &COORD SI 2.9548060272 4.3764542511 4.3406638776 diff --git a/tests/QMMM/QS/regtest-3/water_3_dist.inp b/tests/QMMM/QS/regtest-3/water_3_dist.inp index a714f15207..17b2ed1433 100644 --- a/tests/QMMM/QS/regtest-3/water_3_dist.inp +++ b/tests/QMMM/QS/regtest-3/water_3_dist.inp @@ -28,7 +28,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -74,7 +73,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD OT -0.757 -5.616 -7.101 MOL1 diff --git a/tests/QMMM/QS/regtest-4/acn-conn-1.inp b/tests/QMMM/QS/regtest-4/acn-conn-1.inp index 8bbf59513f..6e6af329dc 100644 --- a/tests/QMMM/QS/regtest-4/acn-conn-1.inp +++ b/tests/QMMM/QS/regtest-4/acn-conn-1.inp @@ -51,8 +51,7 @@ &QMMM MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL - UNITS ANGSTROM - ABC 15.0 15.0 15.0 + ABC [angstrom] 15.0 15.0 15.0 PERIODIC NONE &END CELL ECOUPL GAUSS @@ -154,7 +153,6 @@ &SUBSYS &CELL ABC 21.43 21.43 21.43 - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_OCCUP diff --git a/tests/QMMM/QS/regtest-4/acn-qmmm-re.inp b/tests/QMMM/QS/regtest-4/acn-qmmm-re.inp index ff1650cd82..6741033821 100644 --- a/tests/QMMM/QS/regtest-4/acn-qmmm-re.inp +++ b/tests/QMMM/QS/regtest-4/acn-qmmm-re.inp @@ -51,7 +51,6 @@ &QMMM MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL - UNITS ANGSTROM ABC 5.0 5.0 5.0 PERIODIC NONE &END CELL @@ -90,7 +89,6 @@ &SUBSYS &CELL ABC 14. 14. 14. - UNIT ANGSTROM &END CELL &TOPOLOGY CHARGE_OCCUP diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp index eedf5825ad..ecd6d09949 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp @@ -62,7 +62,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 17.320500 17.320500 17.320500 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -107,7 +106,6 @@ &SUBSYS &CELL ABC 17.320500 17.320500 17.320500 - UNIT ANGSTROM &END CELL &COORD NA -8.660250 -8.660250 -8.660250 diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp index 1046803bf1..7814315c59 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp @@ -62,7 +62,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 17.320500 17.320500 17.320500 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -108,7 +107,6 @@ &SUBSYS &CELL ABC 100.0 150.0 125.0 - UNIT ANGSTROM &END CELL &COORD NA -8.660250 -8.660250 -8.660250 diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp index 4383200525..e9d80ac17a 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp @@ -62,7 +62,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 17.320500 17.320500 17.320500 - UNIT ANGSTROM &END CELL ECOUPL NONE NOCOMPATIBILITY @@ -107,7 +106,6 @@ &SUBSYS &CELL ABC 17.320500 17.320500 17.320500 - UNIT ANGSTROM &END CELL &COORD NA -8.660250 -8.660250 -8.660250 diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp index 181c8d360f..695f62b8e8 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp @@ -62,7 +62,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 17.320500 17.320500 17.320500 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -107,7 +106,6 @@ &SUBSYS &CELL ABC 100.0 150.0 125.0 - UNIT ANGSTROM &END CELL &COORD NA -8.660250 -8.660250 -8.660250 diff --git a/tests/QMMM/QS/regtest-4/wat_nacl.inp b/tests/QMMM/QS/regtest-4/wat_nacl.inp index 71af0c55e6..7dfcc6792e 100644 --- a/tests/QMMM/QS/regtest-4/wat_nacl.inp +++ b/tests/QMMM/QS/regtest-4/wat_nacl.inp @@ -33,7 +33,6 @@ USE_GEEP_LIB 6 &CELL ABC 8.000 8.000 8.000 - UNIT ANGSTROM PERIODIC XYZ &END CELL ECOUPL GAUSS @@ -60,7 +59,6 @@ A 20.082045 0.000000 0.000000 B 0.000000 20.082045 0.000000 C 0.000000 0.000000 20.082045 - UNIT ANGSTROM PERIODIC XYZ &END CELL &TOPOLOGY diff --git a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp index afc6b297b1..54ce881add 100644 --- a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp +++ b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp @@ -48,7 +48,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -107,7 +106,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp index 6fdbf8c114..25e19a3371 100644 --- a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp +++ b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp @@ -48,7 +48,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY @@ -107,7 +106,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET DZVP-ALL-PADE diff --git a/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp b/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp index bd9c8eb43a..4e04dc57b7 100644 --- a/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp +++ b/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp @@ -83,7 +83,6 @@ MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCENTER @@ -116,7 +115,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QMMM/SE/regtest/h2_dbg_-2.inp b/tests/QMMM/SE/regtest/h2_dbg_-2.inp index 896689ca02..aba3c10250 100644 --- a/tests/QMMM/SE/regtest/h2_dbg_-2.inp +++ b/tests/QMMM/SE/regtest/h2_dbg_-2.inp @@ -38,7 +38,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL USE_GEEP_LIB 12 ECOUPL COULOMB @@ -53,7 +52,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY OFF diff --git a/tests/QMMM/SE/regtest/h2_dbg_-2_2.inp b/tests/QMMM/SE/regtest/h2_dbg_-2_2.inp index f1f1ebc5ca..d1e5e21757 100644 --- a/tests/QMMM/SE/regtest/h2_dbg_-2_2.inp +++ b/tests/QMMM/SE/regtest/h2_dbg_-2_2.inp @@ -38,7 +38,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL USE_GEEP_LIB 12 ECOUPL COULOMB @@ -53,7 +52,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY OFF diff --git a/tests/QMMM/SE/regtest/h2_dbg_0.inp b/tests/QMMM/SE/regtest/h2_dbg_0.inp index 7e3201a726..00c7efc624 100644 --- a/tests/QMMM/SE/regtest/h2_dbg_0.inp +++ b/tests/QMMM/SE/regtest/h2_dbg_0.inp @@ -38,7 +38,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL USE_GEEP_LIB 12 ECOUPL COULOMB @@ -53,7 +52,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY OFF diff --git a/tests/QMMM/SE/regtest/h2_dbg_1.inp b/tests/QMMM/SE/regtest/h2_dbg_1.inp index 61303742c6..2eb350e8c4 100644 --- a/tests/QMMM/SE/regtest/h2_dbg_1.inp +++ b/tests/QMMM/SE/regtest/h2_dbg_1.inp @@ -39,7 +39,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL USE_GEEP_LIB 12 ECOUPL COULOMB @@ -54,7 +53,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY CONNECTIVITY OFF diff --git a/tests/QMMM/SE/regtest/mol.inp b/tests/QMMM/SE/regtest/mol.inp index 97d02f4e04..67612e29c6 100644 --- a/tests/QMMM/SE/regtest/mol.inp +++ b/tests/QMMM/SE/regtest/mol.inp @@ -31,7 +31,6 @@ &QMMM &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND C @@ -51,7 +50,6 @@ &SUBSYS &CELL ABC 44.6753930 50.3729150 41.3744810 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/mol.pdb diff --git a/tests/QMMM/SE/regtest/mol_CSVR_gen1.inp b/tests/QMMM/SE/regtest/mol_CSVR_gen1.inp index 966be0608f..9fde0c9003 100644 --- a/tests/QMMM/SE/regtest/mol_CSVR_gen1.inp +++ b/tests/QMMM/SE/regtest/mol_CSVR_gen1.inp @@ -31,7 +31,6 @@ &QMMM &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND C @@ -51,7 +50,6 @@ &SUBSYS &CELL ABC 44.6753930 50.3729150 41.3744810 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/mol.pdb diff --git a/tests/QMMM/SE/regtest/mol_CSVR_gen2.inp b/tests/QMMM/SE/regtest/mol_CSVR_gen2.inp index 038bcc5c41..05108bbf06 100644 --- a/tests/QMMM/SE/regtest/mol_CSVR_gen2.inp +++ b/tests/QMMM/SE/regtest/mol_CSVR_gen2.inp @@ -31,7 +31,6 @@ &QMMM &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND C @@ -51,7 +50,6 @@ &SUBSYS &CELL ABC 44.6753930 50.3729150 41.3744810 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/mol.pdb diff --git a/tests/QMMM/SE/regtest/mol_CSVR_gen3.inp b/tests/QMMM/SE/regtest/mol_CSVR_gen3.inp index 6ad4adf19f..63d5c15268 100644 --- a/tests/QMMM/SE/regtest/mol_CSVR_gen3.inp +++ b/tests/QMMM/SE/regtest/mol_CSVR_gen3.inp @@ -31,7 +31,6 @@ &QMMM &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND C @@ -51,7 +50,6 @@ &SUBSYS &CELL ABC 44.6753930 50.3729150 41.3744810 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/mol.pdb diff --git a/tests/QMMM/SE/regtest/mol_sph_cut.inp b/tests/QMMM/SE/regtest/mol_sph_cut.inp index a9e23397d7..67b5fda1f9 100644 --- a/tests/QMMM/SE/regtest/mol_sph_cut.inp +++ b/tests/QMMM/SE/regtest/mol_sph_cut.inp @@ -31,7 +31,6 @@ &QMMM &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL ECOUPL COULOMB SPHERICAL_CUTOFF 15.0 0.3 @@ -52,7 +51,6 @@ &SUBSYS &CELL ABC 44.6753930 50.3729150 41.3744810 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/mol.pdb diff --git a/tests/QMMM/SE/regtest/water_3.inp b/tests/QMMM/SE/regtest/water_3.inp index e64cb60f2b..fb52f61de6 100644 --- a/tests/QMMM/SE/regtest/water_3.inp +++ b/tests/QMMM/SE/regtest/water_3.inp @@ -35,7 +35,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -48,7 +47,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest/water_3_NOwalls.inp b/tests/QMMM/SE/regtest/water_3_NOwalls.inp index 32e9efe33f..4c1e0eaaa3 100644 --- a/tests/QMMM/SE/regtest/water_3_NOwalls.inp +++ b/tests/QMMM/SE/regtest/water_3_NOwalls.inp @@ -35,7 +35,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL NOCENTER @@ -50,7 +49,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD OT 2.5823489343 3.3608067323 2.0248141522 MOL1 diff --git a/tests/QMMM/SE/regtest/water_3_fdbg.inp b/tests/QMMM/SE/regtest/water_3_fdbg.inp index 997b683682..42145c7095 100644 --- a/tests/QMMM/SE/regtest/water_3_fdbg.inp +++ b/tests/QMMM/SE/regtest/water_3_fdbg.inp @@ -41,7 +41,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL NOCENTER USE_GEEP_LIB 12 @@ -60,7 +59,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest/water_3_fdbg_inv.inp b/tests/QMMM/SE/regtest/water_3_fdbg_inv.inp index c0c7231855..b0a4f1a0e1 100644 --- a/tests/QMMM/SE/regtest/water_3_fdbg_inv.inp +++ b/tests/QMMM/SE/regtest/water_3_fdbg_inv.inp @@ -41,7 +41,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL NOCENTER USE_GEEP_LIB 12 @@ -60,7 +59,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest/water_3_full.inp b/tests/QMMM/SE/regtest/water_3_full.inp index c05ba5af81..9e239e692a 100644 --- a/tests/QMMM/SE/regtest/water_3_full.inp +++ b/tests/QMMM/SE/regtest/water_3_full.inp @@ -41,7 +41,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL NOCENTER USE_GEEP_LIB 12 @@ -60,7 +59,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest/water_3_full_num.inp b/tests/QMMM/SE/regtest/water_3_full_num.inp index f55702e25c..144f1a8121 100644 --- a/tests/QMMM/SE/regtest/water_3_full_num.inp +++ b/tests/QMMM/SE/regtest/water_3_full_num.inp @@ -42,7 +42,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL NOCENTER USE_GEEP_LIB 12 @@ -61,7 +60,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest/water_3_walls.inp b/tests/QMMM/SE/regtest/water_3_walls.inp index 84dd1696b7..f60a631c53 100644 --- a/tests/QMMM/SE/regtest/water_3_walls.inp +++ b/tests/QMMM/SE/regtest/water_3_walls.inp @@ -35,7 +35,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL NOCENTER @@ -53,7 +52,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD OT 2.5823489343 3.3608067323 2.0248141522 MOL1 diff --git a/tests/QMMM/SE/regtest/water_3_walls_q.inp b/tests/QMMM/SE/regtest/water_3_walls_q.inp index c8601040c2..0170b7e955 100644 --- a/tests/QMMM/SE/regtest/water_3_walls_q.inp +++ b/tests/QMMM/SE/regtest/water_3_walls_q.inp @@ -35,7 +35,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL NOCENTER @@ -55,7 +54,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &COORD OT 2.5823489343 3.3608067323 2.0248141522 MOL1 diff --git a/tests/QMMM/SE/regtest/zwitt.inp b/tests/QMMM/SE/regtest/zwitt.inp index 095522eab5..928d3a88d4 100644 --- a/tests/QMMM/SE/regtest/zwitt.inp +++ b/tests/QMMM/SE/regtest/zwitt.inp @@ -38,7 +38,6 @@ &QMMM &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL ECOUPL COULOMB NOCENTER @@ -69,7 +68,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM &END CELL &TOPOLOGY CONN_FILE ../sample_psf/zwitt.psf diff --git a/tests/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp b/tests/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp index 48dbc5d0db..80ce762860 100644 --- a/tests/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp +++ b/tests/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp @@ -38,7 +38,6 @@ A 16.0 0.0 0.0 B 0.0 16.0 0.0 C 0.0 0.0 16.0 - UNIT ANGSTROM &END CELL ECOUPL NONE USE_GEEP_LIB 9 @@ -284,7 +283,6 @@ A 21.7236 0. 0. B 0. 21.7236 0. C 0. 0. 21.7236 - UNIT ANGSTROM &END CELL &COORD Si 0.000000 0.000000 0.000000 diff --git a/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp b/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp index b471fa2c04..7c1f72a195 100644 --- a/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp @@ -14,7 +14,6 @@ NOCENTER &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -41,7 +40,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp b/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp index 971198e2d3..c10b8b3cb9 100644 --- a/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp @@ -14,7 +14,6 @@ NOCENTER &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -41,7 +40,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_pdb/NH3.pdb diff --git a/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp b/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp index b9d8374896..62638fc88f 100644 --- a/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp @@ -35,7 +35,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -48,7 +47,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp b/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp index f30b3e0cac..61d111210e 100644 --- a/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp @@ -35,7 +35,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -48,7 +47,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp b/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp index e3bb3f9da4..067ec04136 100644 --- a/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp @@ -36,7 +36,6 @@ NOCENTER &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -49,7 +48,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp b/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp index a9726e6d78..4426d9f25b 100644 --- a/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp @@ -36,7 +36,6 @@ NOCENTER &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -49,7 +48,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp b/tests/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp index e713eb4eda..dffbc5679b 100644 --- a/tests/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/water_g3x3_excl_mm.inp @@ -35,7 +35,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -48,7 +47,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp b/tests/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp index a3440d76ee..4a84887d8a 100644 --- a/tests/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/water_g3x3_excl_qm.inp @@ -35,7 +35,6 @@ &QMMM &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL ECOUPL NONE &QM_KIND H @@ -48,7 +47,6 @@ &SUBSYS &CELL ABC 24.955 24.955 24.955 - UNIT ANGSTROM &END CELL &TOPOLOGY COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb diff --git a/tests/QS/2H2O_bsse.inp b/tests/QS/2H2O_bsse.inp index 3cb1fbabea..8c82aa104b 100644 --- a/tests/QS/2H2O_bsse.inp +++ b/tests/QS/2H2O_bsse.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QS/32H2O-md.inp b/tests/QS/32H2O-md.inp index 7fe9afa4aa..6d6d692290 100644 --- a/tests/QS/32H2O-md.inp +++ b/tests/QS/32H2O-md.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583297689 5.333952476 1.560053386 diff --git a/tests/QS/3H2O_bsse.inp b/tests/QS/3H2O_bsse.inp index 7ea8a9c8d9..dd5dad1f19 100644 --- a/tests/QS/3H2O_bsse.inp +++ b/tests/QS/3H2O_bsse.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QS/Ar.inp b/tests/QS/Ar.inp index aef41393fd..c4bcb5c4fc 100644 --- a/tests/QS/Ar.inp +++ b/tests/QS/Ar.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/Ar_pao.inp b/tests/QS/Ar_pao.inp index b0a1500569..2f35a8a54f 100755 --- a/tests/QS/Ar_pao.inp +++ b/tests/QS/Ar_pao.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/C.inp b/tests/QS/C.inp index 7cf6b55d45..99e34eddbb 100644 --- a/tests/QS/C.inp +++ b/tests/QS/C.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.000000 diff --git a/tests/QS/CN.inp b/tests/QS/CN.inp index 7af96c62a1..b121e3cd70 100644 --- a/tests/QS/CN.inp +++ b/tests/QS/CN.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD C 0.0 0.0 0.000 diff --git a/tests/QS/H+-bloechl.inp b/tests/QS/H+-bloechl.inp index bfe655b5cc..c0e396481e 100644 --- a/tests/QS/H+-bloechl.inp +++ b/tests/QS/H+-bloechl.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 5.0000 5.0000 5.0000 diff --git a/tests/QS/H2-md-conserve.inp b/tests/QS/H2-md-conserve.inp index b7ab4f17d4..dbd163976a 100644 --- a/tests/QS/H2-md-conserve.inp +++ b/tests/QS/H2-md-conserve.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.85 diff --git a/tests/QS/H2-md.inp b/tests/QS/H2-md.inp index d4e44f8c4c..c92eb22ecd 100644 --- a/tests/QS/H2-md.inp +++ b/tests/QS/H2-md.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.0 0.85 diff --git a/tests/QS/H2O-32-OT-1.inp b/tests/QS/H2O-32-OT-1.inp index 45f68e9675..6489181e1b 100644 --- a/tests/QS/H2O-32-OT-1.inp +++ b/tests/QS/H2O-32-OT-1.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583297689 5.333952476 1.560053386 diff --git a/tests/QS/H2O-32-OT-2.inp b/tests/QS/H2O-32-OT-2.inp index 64172b3ebf..bcf3f1a4a8 100644 --- a/tests/QS/H2O-32-OT-2.inp +++ b/tests/QS/H2O-32-OT-2.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583297689 5.333952476 1.560053386 diff --git a/tests/QS/H2O-32.inp b/tests/QS/H2O-32.inp index ce54290d04..3f6f5cdb50 100644 --- a/tests/QS/H2O-32.inp +++ b/tests/QS/H2O-32.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/QS/H2O-3x3.inp b/tests/QS/H2O-3x3.inp index 3c9e560d75..003ee19e24 100644 --- a/tests/QS/H2O-3x3.inp +++ b/tests/QS/H2O-3x3.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.5803850683 5.3285581925 1.5549187956 H2O diff --git a/tests/QS/H2O-force.inp b/tests/QS/H2O-force.inp index 59555299df..b3f063d3bc 100644 --- a/tests/QS/H2O-force.inp +++ b/tests/QS/H2O-force.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD H 0.4981961107 -0.3770945797 1.3666688006 diff --git a/tests/QS/H2O-geoopt.inp b/tests/QS/H2O-geoopt.inp index 0f4582bd48..4deee496a1 100644 --- a/tests/QS/H2O-geoopt.inp +++ b/tests/QS/H2O-geoopt.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/H2O-md.inp b/tests/QS/H2O-md.inp index dff2adc943..90004fa4fd 100644 --- a/tests/QS/H2O-md.inp +++ b/tests/QS/H2O-md.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 6.000 6.000 6.000 - UNIT ANGSTROM &END CELL &COORD O -4.583297689 5.333952476 1.560053386 diff --git a/tests/QS/H2O-meta.inp b/tests/QS/H2O-meta.inp index bde370bbc4..7319ef627f 100644 --- a/tests/QS/H2O-meta.inp +++ b/tests/QS/H2O-meta.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/H2O.inp b/tests/QS/H2O.inp index bb82c52c16..24bd51715b 100644 --- a/tests/QS/H2O.inp +++ b/tests/QS/H2O.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/H2O_DB.inp b/tests/QS/H2O_DB.inp index 87fc79858e..fbf995f036 100644 --- a/tests/QS/H2O_DB.inp +++ b/tests/QS/H2O_DB.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 -0.757136 0.520545 diff --git a/tests/QS/H2O_MC.inp b/tests/QS/H2O_MC.inp index 6681cb0463..1551eb6412 100644 --- a/tests/QS/H2O_MC.inp +++ b/tests/QS/H2O_MC.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 3.9 3.9 3.9 - UNIT ANGSTROM &END CELL &COORD O 1.6774918793 2.2042975373 1.3640308195 H2O diff --git a/tests/QS/H2O_MC_2.inp b/tests/QS/H2O_MC_2.inp index b8d2f604d3..cd24f7ea1c 100644 --- a/tests/QS/H2O_MC_2.inp +++ b/tests/QS/H2O_MC_2.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 3.9 3.9 3.9 - UNIT ANGSTROM &END CELL &COORD O 0.000000000 0.000000000 0.000000000 H2O diff --git a/tests/QS/H2O_tddfpt.inp b/tests/QS/H2O_tddfpt.inp index 9beaf47530..15e2166f7e 100644 --- a/tests/QS/H2O_tddfpt.inp +++ b/tests/QS/H2O_tddfpt.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/NO2_lsd.inp b/tests/QS/NO2_lsd.inp index 3f28e2d86f..f3a3454458 100644 --- a/tests/QS/NO2_lsd.inp +++ b/tests/QS/NO2_lsd.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 3.71590 2.5 2.5 diff --git a/tests/QS/O2.inp b/tests/QS/O2.inp index 5ee174bfaa..c88abfa5cb 100644 --- a/tests/QS/O2.inp +++ b/tests/QS/O2.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/benchmark/H2O-1024.inp b/tests/QS/benchmark/H2O-1024.inp index d40792836d..49df45840e 100644 --- a/tests/QS/benchmark/H2O-1024.inp +++ b/tests/QS/benchmark/H2O-1024.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 31.3250 31.3250 31.3250 - UNIT ANGSTROM &END CELL # 1024 H2O (TIP5P,1bar,300K) a = 31.3250 &COORD diff --git a/tests/QS/benchmark/H2O-128.inp b/tests/QS/benchmark/H2O-128.inp index b8ae37ca70..664deec021 100644 --- a/tests/QS/benchmark/H2O-128.inp +++ b/tests/QS/benchmark/H2O-128.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 15.6404 15.6404 15.6404 - UNIT ANGSTROM &END CELL # 128 H2O (TIP5P,1bar,300K) a = 15.6404 &COORD diff --git a/tests/QS/benchmark/H2O-2048.inp b/tests/QS/benchmark/H2O-2048.inp index 46d840b54b..b8397988ac 100644 --- a/tests/QS/benchmark/H2O-2048.inp +++ b/tests/QS/benchmark/H2O-2048.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 39.4680 39.4680 39.4680 - UNIT ANGSTROM &END CELL # 2048 H2O (TIP5P,1bar,300K) a = 39.4680 &COORD diff --git a/tests/QS/benchmark/H2O-256.inp b/tests/QS/benchmark/H2O-256.inp index 28891094ba..cec7dd7834 100644 --- a/tests/QS/benchmark/H2O-256.inp +++ b/tests/QS/benchmark/H2O-256.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 19.7340 19.7340 19.7340 - UNIT ANGSTROM &END CELL # 256 H2O (TIP5P,1bar,300K) a = 19.7340 &COORD diff --git a/tests/QS/benchmark/H2O-32.inp b/tests/QS/benchmark/H2O-32.inp index 443b56e89c..38a5004f85 100644 --- a/tests/QS/benchmark/H2O-32.inp +++ b/tests/QS/benchmark/H2O-32.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 - UNIT ANGSTROM &END CELL # 32 H2O (TIP5P,1bar,300K) a = 9.8528 &COORD diff --git a/tests/QS/benchmark/H2O-4096.inp b/tests/QS/benchmark/H2O-4096.inp index bdb3b89202..ca81abe8ec 100644 --- a/tests/QS/benchmark/H2O-4096.inp +++ b/tests/QS/benchmark/H2O-4096.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 49.7260 49.7260 49.7260 - UNIT ANGSTROM &END CELL # 4096 H2O (TIP5P,1bar,300K) a = 49.7260 &COORD @@ -11588,12 +11587,12 @@ H 29.690553 3.547082 28.613344 H 29.762104 4.855545 27.855255 H 24.191969 36.661110 39.093213 - H 25.618916 36.991306 38.710216 + H 05.618916 36.991306 38.710216 H 33.768814 27.172891 48.415060 H 32.467398 26.492108 48.047983 H 43.182462 3.239238 48.212977 H 42.138707 2.607217 49.109091 - H 28.248544 44.725990 26.912886 + H 28.248144 44.725990 26.912886 H 28.811709 43.510865 26.207045 H 27.902435 38.709214 22.184941 H 26.521106 38.197537 22.534241 @@ -11603,7 +11602,7 @@ H 32.632851 30.368834 33.975272 H 4.185039 47.486235 37.851476 H 4.923395 46.531716 38.765598 - H 35.678114 39.802996 42.952028 + H 35.678114 39.002996 42.952028 H 35.924812 41.193460 43.497597 H 38.629041 37.311346 42.656521 H 39.188630 38.699935 42.881410 @@ -11611,14 +11610,14 @@ H 36.231509 43.660467 38.980988 H 33.813914 45.290563 47.253168 H 33.802781 46.056043 45.947101 - H 35.789924 47.554718 27.904898 + H 35,789924 47.554718 27.904898 H 35.436326 49.026465 27.876215 H 38.915664 44.459719 27.036126 H 38.858415 45.275351 28.310239 H 33.079025 41.316344 47.439283 H 34.109026 42.322168 47.907592 H 29.756330 31.888565 37.226466 - H 28.976680 33.186144 37.244604 + H 28.976680 33.186144 37.244404 H 24.629172 36.070656 35.087412 H 23.733543 37.288768 35.164526 H 34.094519 42.252937 29.991345 @@ -11627,7 +11626,7 @@ H 42.793098 45.149508 32.891726 H 36.118765 31.448856 49.570430 H 36.718670 32.817292 49.814138 - H 28.771711 33.566270 28.390898 + H 28.771711 33.566270 28.310898 H 29.649367 34.044014 29.528165 H 41.166161 45.205084 34.835542 H 40.835241 44.585447 33.494484 @@ -11636,7 +11635,7 @@ H 2.437013 41.919206 39.311471 H 2.068576 43.385982 39.242798 H 36.722683 38.719906 28.495901 - H 36.682754 37.229589 28.232734 + H 36.682754 37.229589 28,232734 H 49.533744 27.174336 31.132655 H 49.023319 27.277722 32.554159 H 31.952876 44.292642 29.359979 @@ -11649,7 +11648,7 @@ H 1.306418 45.071184 37.853139 H 31.021206 46.286129 40.230190 H 31.194034 45.380138 41.430692 - H 32.536033 46.981831 48.147535 + H 32.536033 46.981811 48.147535 H 32.448717 46.066747 49.350403 H 42.172161 31.828631 41.749387 H 43.232213 32.007865 40.683526 diff --git a/tests/QS/benchmark/H2O-512.inp b/tests/QS/benchmark/H2O-512.inp index 4ec67a1290..7a2bc507c6 100644 --- a/tests/QS/benchmark/H2O-512.inp +++ b/tests/QS/benchmark/H2O-512.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 24.8630 24.8630 24.8630 - UNIT ANGSTROM &END CELL # 512 H2O (TIP5P,1bar,300K) a = 24.8630 &COORD diff --git a/tests/QS/benchmark/H2O-64.inp b/tests/QS/benchmark/H2O-64.inp index 2653ed42dd..ed80569bb3 100644 --- a/tests/QS/benchmark/H2O-64.inp +++ b/tests/QS/benchmark/H2O-64.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 12.4138 12.4138 12.4138 - UNIT ANGSTROM &END CELL # 64 H2O (TIP5P,1bar,300K) a = 12.4138 &COORD diff --git a/tests/QS/benchmark/H2O-8192.inp b/tests/QS/benchmark/H2O-8192.inp index 89bf7e4f09..94af47b1f2 100644 --- a/tests/QS/benchmark/H2O-8192.inp +++ b/tests/QS/benchmark/H2O-8192.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 62.6500 62.6500 62.6500 - UNIT ANGSTROM &END CELL # 8192 H2O (TIP5P,1bar,300K) a = 62.6500 &COORD diff --git a/tests/QS/dim_6-31Gs_xas.inp b/tests/QS/dim_6-31Gs_xas.inp index 85e54e1d3f..e27c3cca47 100644 --- a/tests/QS/dim_6-31Gs_xas.inp +++ b/tests/QS/dim_6-31Gs_xas.inp @@ -48,7 +48,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O -1.5574991518 5.5615110942 1.6017385036 diff --git a/tests/QS/molecular_states.inp b/tests/QS/molecular_states.inp index 8aeab01174..5de11d8619 100644 --- a/tests/QS/molecular_states.inp +++ b/tests/QS/molecular_states.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET DZV-GTH-PADE diff --git a/tests/QS/phaseA.inp b/tests/QS/phaseA.inp index 880a112c1e..91e4f8581b 100644 --- a/tests/QS/phaseA.inp +++ b/tests/QS/phaseA.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 13.61444 7.8603 9.573 - UNIT ANGSTROM &END CELL &COORD Mg 0.12661 6.0170 1.0788 diff --git a/tests/QS/pyridine.inp b/tests/QS/pyridine.inp index cd1733eb05..0fd6e8e018 100644 --- a/tests/QS/pyridine.inp +++ b/tests/QS/pyridine.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 1.412741 PYRI diff --git a/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp b/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp index 4a2c472128..e05b6c0996 100644 --- a/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp +++ b/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp @@ -48,7 +48,6 @@ &CELL ABC 8.0 8.0 8.0 PERIODIC NONE - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-all-electron/H2O-xrd.inp b/tests/QS/regtest-all-electron/H2O-xrd.inp index 820c8ee209..7a88aa6967 100644 --- a/tests/QS/regtest-all-electron/H2O-xrd.inp +++ b/tests/QS/regtest-all-electron/H2O-xrd.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp b/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp index 6559510dcc..41058c2d33 100644 --- a/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp +++ b/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp @@ -50,7 +50,6 @@ &CELL ABC 8.0 8.0 8.0 PERIODIC NONE - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp b/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp index 28419bc48a..3b2ec6ed35 100644 --- a/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp +++ b/tests/QS/regtest-chi-1/H2O-chi-gpw-1.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp b/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp index d6b0bb6d4b..78c345b57d 100644 --- a/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp +++ b/tests/QS/regtest-chi-1/H2O-chi-gpw-2.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp b/tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp index 4e650e4f37..2793b93e8f 100644 --- a/tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp +++ b/tests/QS/regtest-chi-1/O2-uks-chi-gpw-1.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp b/tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp index 87165fe857..1fcd036c02 100644 --- a/tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp +++ b/tests/QS/regtest-chi-1/O2-uks-chi-gpw-2.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-dft-vdw-corr/ch4-ch4-force-env.inc b/tests/QS/regtest-dft-vdw-corr/ch4-ch4-force-env.inc index 4d53a622bd..920c594256 100644 --- a/tests/QS/regtest-dft-vdw-corr/ch4-ch4-force-env.inc +++ b/tests/QS/regtest-dft-vdw-corr/ch4-ch4-force-env.inc @@ -97,8 +97,7 @@ &END MM &SUBSYS &CELL - ABC 10.0 10.0 10.0 - UNIT ANGSTROM + ABC [angstrom] 10.0 10.0 10.0 PERIODIC NONE &END &PRINT diff --git a/tests/QS/regtest-epr-1/NO2-EPR-1.inp b/tests/QS/regtest-epr-1/NO2-EPR-1.inp index 698e2222ff..1db4c9c6ed 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-1.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-1.inp @@ -53,7 +53,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-1/NO2-EPR-2.inp b/tests/QS/regtest-epr-1/NO2-EPR-2.inp index 2099361645..f731b1f731 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-2.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-2.inp @@ -55,7 +55,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-1/NO2-EPR-3.inp b/tests/QS/regtest-epr-1/NO2-EPR-3.inp index c3d92f2d0f..f3580e20d5 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-3.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-3.inp @@ -55,7 +55,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp b/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp index 4ecf6d3e11..57d677a6e9 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp @@ -55,7 +55,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-2/NO2-EPR-1.inp b/tests/QS/regtest-epr-2/NO2-EPR-1.inp index c8a7dc4ab5..862dba28c1 100644 --- a/tests/QS/regtest-epr-2/NO2-EPR-1.inp +++ b/tests/QS/regtest-epr-2/NO2-EPR-1.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-2/NO2-EPR-2.inp b/tests/QS/regtest-epr-2/NO2-EPR-2.inp index eb07b79df4..21e7b67e29 100644 --- a/tests/QS/regtest-epr-2/NO2-EPR-2.inp +++ b/tests/QS/regtest-epr-2/NO2-EPR-2.inp @@ -55,7 +55,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-2/NO2-EPR-3.inp b/tests/QS/regtest-epr-2/NO2-EPR-3.inp index 07741d0beb..8082e16c93 100644 --- a/tests/QS/regtest-epr-2/NO2-EPR-3.inp +++ b/tests/QS/regtest-epr-2/NO2-EPR-3.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gapw-1/CO.inp b/tests/QS/regtest-gapw-1/CO.inp index ee01e441d7..3c19c592f6 100644 --- a/tests/QS/regtest-gapw-1/CO.inp +++ b/tests/QS/regtest-gapw-1/CO.inp @@ -84,7 +84,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 3.0 3.0 3.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-1/CO_xastpfh.inp b/tests/QS/regtest-gapw-1/CO_xastpfh.inp index c85efe9b6b..19728854ab 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpfh.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpfh.inp @@ -96,7 +96,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-1/CO_xastphh.inp b/tests/QS/regtest-gapw-1/CO_xastphh.inp index 9d9b8d58d1..2143c43975 100644 --- a/tests/QS/regtest-gapw-1/CO_xastphh.inp +++ b/tests/QS/regtest-gapw-1/CO_xastphh.inp @@ -99,7 +99,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 3.0 3.0 3.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-1/CO_xastphh_r.inp b/tests/QS/regtest-gapw-1/CO_xastphh_r.inp index 25cbb8b792..9c4790c955 100644 --- a/tests/QS/regtest-gapw-1/CO_xastphh_r.inp +++ b/tests/QS/regtest-gapw-1/CO_xastphh_r.inp @@ -100,7 +100,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-2/C-levelshift.inp b/tests/QS/regtest-gapw-2/C-levelshift.inp index 4063a7242a..9d278c40bf 100644 --- a/tests/QS/regtest-gapw-2/C-levelshift.inp +++ b/tests/QS/regtest-gapw-2/C-levelshift.inp @@ -55,7 +55,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp b/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp index 917a0c0bd9..fd80766146 100644 --- a/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp +++ b/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp b/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp index fb8c569d9c..ecd88672f7 100644 --- a/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp +++ b/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-2/Li-ROKS.inp b/tests/QS/regtest-gapw-2/Li-ROKS.inp index 5c4a9e3c3d..074c97c739 100644 --- a/tests/QS/regtest-gapw-2/Li-ROKS.inp +++ b/tests/QS/regtest-gapw-2/Li-ROKS.inp @@ -61,7 +61,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-2/NO2-ROKS.inp b/tests/QS/regtest-gapw-2/NO2-ROKS.inp index 09d2196146..8b563d4d6b 100644 --- a/tests/QS/regtest-gapw-2/NO2-ROKS.inp +++ b/tests/QS/regtest-gapw-2/NO2-ROKS.inp @@ -79,7 +79,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &KIND N diff --git a/tests/QS/regtest-gapw-3/CO.inp b/tests/QS/regtest-gapw-3/CO.inp index 8d89de2a86..8ff4bc1347 100644 --- a/tests/QS/regtest-gapw-3/CO.inp +++ b/tests/QS/regtest-gapw-3/CO.inp @@ -82,7 +82,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-3/CO_xastpval.inp b/tests/QS/regtest-gapw-3/CO_xastpval.inp index 89fd887140..ee93dd8c7d 100644 --- a/tests/QS/regtest-gapw-3/CO_xastpval.inp +++ b/tests/QS/regtest-gapw-3/CO_xastpval.inp @@ -92,7 +92,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-3/CO_xastpxhh.inp b/tests/QS/regtest-gapw-3/CO_xastpxhh.inp index 0970a38bd6..ec22ec901c 100644 --- a/tests/QS/regtest-gapw-3/CO_xastpxhh.inp +++ b/tests/QS/regtest-gapw-3/CO_xastpxhh.inp @@ -84,7 +84,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp b/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp index 267960f074..3b9a98205e 100644 --- a/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp +++ b/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp @@ -85,7 +85,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-4/CO.inp b/tests/QS/regtest-gapw-4/CO.inp index a7208bfa3a..cd69c53c76 100644 --- a/tests/QS/regtest-gapw-4/CO.inp +++ b/tests/QS/regtest-gapw-4/CO.inp @@ -75,7 +75,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh.inp index e94def4bf5..5c403afcdc 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh.inp @@ -85,7 +85,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp index b55fd3903c..94e9543145 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp @@ -91,7 +91,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp index 54d1e1b18b..b56f58eeff 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp @@ -80,7 +80,6 @@ &END SECTION DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp b/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp index d1051debd2..724d11d8eb 100644 --- a/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp +++ b/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp @@ -52,7 +52,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-4/H2O_Onopaw.inp b/tests/QS/regtest-gapw-4/H2O_Onopaw.inp index a1673cbcdc..0ce981d622 100644 --- a/tests/QS/regtest-gapw-4/H2O_Onopaw.inp +++ b/tests/QS/regtest-gapw-4/H2O_Onopaw.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-4/H2O_allnopaw.inp b/tests/QS/regtest-gapw-4/H2O_allnopaw.inp index d6941dca71..2bd97a5f82 100644 --- a/tests/QS/regtest-gapw-4/H2O_allnopaw.inp +++ b/tests/QS/regtest-gapw-4/H2O_allnopaw.inp @@ -52,7 +52,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-4/H2O_gpw.inp b/tests/QS/regtest-gapw-4/H2O_gpw.inp index a1673cbcdc..0ce981d622 100644 --- a/tests/QS/regtest-gapw-4/H2O_gpw.inp +++ b/tests/QS/regtest-gapw-4/H2O_gpw.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp b/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp index 12ace8240f..3eba52fd27 100644 --- a/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp +++ b/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp @@ -48,7 +48,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gapw-4/H_hf_gapw.inp b/tests/QS/regtest-gapw-4/H_hf_gapw.inp index 6b0a8ae212..cc62cb39bd 100644 --- a/tests/QS/regtest-gapw-4/H_hf_gapw.inp +++ b/tests/QS/regtest-gapw-4/H_hf_gapw.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.000000 0.0000 diff --git a/tests/QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp b/tests/QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp index a507bae6df..a12bbc8deb 100644 --- a/tests/QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp +++ b/tests/QS/regtest-gapw-4/H_hf_gapw_forcepaw.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.000000 0.0000 diff --git a/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw.inp b/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw.inp index a7eace6b84..4cbac11a79 100644 --- a/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw.inp +++ b/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.000000 0.0000 diff --git a/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw_full.inp b/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw_full.inp index 6ec5bff779..c6f4d6e973 100644 --- a/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw_full.inp +++ b/tests/QS/regtest-gapw-4/H_hf_gapw_nopaw_full.inp @@ -33,14 +33,14 @@ &END XC &PRINT &GAPW - RHO0_INFORMATION + &RHO0_INFORMATION + &END &END &END &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.000000 0.0000 diff --git a/tests/QS/regtest-gapw-4/Ne-BP.inp b/tests/QS/regtest-gapw-4/Ne-BP.inp index 6cb8cce32f..2492b0608a 100644 --- a/tests/QS/regtest-gapw-4/Ne-BP.inp +++ b/tests/QS/regtest-gapw-4/Ne-BP.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM &END CELL &COORD Ne 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gapw/H-gapw-all.inp b/tests/QS/regtest-gapw/H-gapw-all.inp index 9f356341be..c823e48315 100644 --- a/tests/QS/regtest-gapw/H-gapw-all.inp +++ b/tests/QS/regtest-gapw/H-gapw-all.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all.inp b/tests/QS/regtest-gapw/H2O-gapw-all.inp index 45184593df..73d958e4c5 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp b/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp index 038bc3f445..5e30684cc8 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp b/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp index 658d7ba49b..687a77979e 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp index 7dbbcaff1a..f2e47f84bd 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp index 00c715d444..2bc610801e 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp @@ -46,7 +46,6 @@ A 6.0 .2 .0 B .0 6.0 .0 C -.2 .0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp b/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp index 9a20cce435..860bbd74fd 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp @@ -46,7 +46,6 @@ A 6.0 .2 .0 B .0 6.0 .0 C -.2 .0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp b/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp index d54f19158c..3112ce96b7 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp @@ -34,7 +34,6 @@ A 6.0 .2 .0 B .0 6.0 .0 C -.2 .0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp b/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp index f4816b6494..22714f4b57 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapw-gth.inp b/tests/QS/regtest-gapw/H2O-gapw-gth.inp index c858cecc33..54ad712520 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-gth.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-gth.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp b/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp index fc1fd8184d..d1c574b81e 100644 --- a/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp +++ b/tests/QS/regtest-gapw/H2O-gapwxc-gth.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gapw/H2S-gapw.inp b/tests/QS/regtest-gapw/H2S-gapw.inp index 6a519af425..b6b788a21a 100644 --- a/tests/QS/regtest-gapw/H2S-gapw.inp +++ b/tests/QS/regtest-gapw/H2S-gapw.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD S 0.0 0.0 0.104467 diff --git a/tests/QS/regtest-gapw/HF_gapw_all_LB.inp b/tests/QS/regtest-gapw/HF_gapw_all_LB.inp index d5c70f0892..9cc479f732 100644 --- a/tests/QS/regtest-gapw/HF_gapw_all_LB.inp +++ b/tests/QS/regtest-gapw/HF_gapw_all_LB.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD F 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gapw/He2-all-md.inp b/tests/QS/regtest-gapw/He2-all-md.inp index b1abd47d95..2af9e2c5fd 100644 --- a/tests/QS/regtest-gapw/He2-all-md.inp +++ b/tests/QS/regtest-gapw/He2-all-md.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD He 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gapw/He2-all.inp b/tests/QS/regtest-gapw/He2-all.inp index c237d83f1d..6202775b91 100644 --- a/tests/QS/regtest-gapw/He2-all.inp +++ b/tests/QS/regtest-gapw/He2-all.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD He 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp b/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp index ff2064553b..42b11b953c 100644 --- a/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp +++ b/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM &END CELL &COORD O 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gpw-1/Ar-10.inp b/tests/QS/regtest-gpw-1/Ar-10.inp index 4b1657dce5..b3de96d9a3 100644 --- a/tests/QS/regtest-gpw-1/Ar-10.inp +++ b/tests/QS/regtest-gpw-1/Ar-10.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.0 12.0 4.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-11.inp b/tests/QS/regtest-gpw-1/Ar-11.inp index 02d97966b5..29674cf511 100644 --- a/tests/QS/regtest-gpw-1/Ar-11.inp +++ b/tests/QS/regtest-gpw-1/Ar-11.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.0 4.0 12.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-12.inp b/tests/QS/regtest-gpw-1/Ar-12.inp index 834118c2ca..2b15c9bbe8 100644 --- a/tests/QS/regtest-gpw-1/Ar-12.inp +++ b/tests/QS/regtest-gpw-1/Ar-12.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 3.0 3.0 3.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-2.inp b/tests/QS/regtest-gpw-1/Ar-2.inp index 8c7a7790b4..48a6ba407a 100644 --- a/tests/QS/regtest-gpw-1/Ar-2.inp +++ b/tests/QS/regtest-gpw-1/Ar-2.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-3.inp b/tests/QS/regtest-gpw-1/Ar-3.inp index 79008163d9..8404eb407b 100644 --- a/tests/QS/regtest-gpw-1/Ar-3.inp +++ b/tests/QS/regtest-gpw-1/Ar-3.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-4.inp b/tests/QS/regtest-gpw-1/Ar-4.inp index adff2d4677..8a310e300a 100644 --- a/tests/QS/regtest-gpw-1/Ar-4.inp +++ b/tests/QS/regtest-gpw-1/Ar-4.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-5.inp b/tests/QS/regtest-gpw-1/Ar-5.inp index 5b47b1e99e..b9f33a2e7a 100644 --- a/tests/QS/regtest-gpw-1/Ar-5.inp +++ b/tests/QS/regtest-gpw-1/Ar-5.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-6.inp b/tests/QS/regtest-gpw-1/Ar-6.inp index ec92fe9df7..84c369bd56 100644 --- a/tests/QS/regtest-gpw-1/Ar-6.inp +++ b/tests/QS/regtest-gpw-1/Ar-6.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 12.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-7.inp b/tests/QS/regtest-gpw-1/Ar-7.inp index b8112894f0..c259894c20 100644 --- a/tests/QS/regtest-gpw-1/Ar-7.inp +++ b/tests/QS/regtest-gpw-1/Ar-7.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 12.0 4.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-8.inp b/tests/QS/regtest-gpw-1/Ar-8.inp index d80396c223..a721ba6314 100644 --- a/tests/QS/regtest-gpw-1/Ar-8.inp +++ b/tests/QS/regtest-gpw-1/Ar-8.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 4.0 12.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar-9.inp b/tests/QS/regtest-gpw-1/Ar-9.inp index acd2517454..6bb3e37949 100644 --- a/tests/QS/regtest-gpw-1/Ar-9.inp +++ b/tests/QS/regtest-gpw-1/Ar-9.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 12.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/Ar.inp b/tests/QS/regtest-gpw-1/Ar.inp index a521661883..68bacf0694 100644 --- a/tests/QS/regtest-gpw-1/Ar.inp +++ b/tests/QS/regtest-gpw-1/Ar.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/H2-inpp.inp b/tests/QS/regtest-gpw-1/H2-inpp.inp index b726926846..67b949311e 100644 --- a/tests/QS/regtest-gpw-1/H2-inpp.inp +++ b/tests/QS/regtest-gpw-1/H2-inpp.inp @@ -46,7 +46,6 @@ @ENDIF &CELL ABC ${2VAL} ${VAL} - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/H2.inp b/tests/QS/regtest-gpw-1/H2.inp index ef77aab513..c70fa02c78 100644 --- a/tests/QS/regtest-gpw-1/H2.inp +++ b/tests/QS/regtest-gpw-1/H2.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 8.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/H2O-Harris-Debug-NoSCF.inp b/tests/QS/regtest-gpw-1/H2O-Harris-Debug-NoSCF.inp index c3b1748770..a08fdfad55 100644 --- a/tests/QS/regtest-gpw-1/H2O-Harris-Debug-NoSCF.inp +++ b/tests/QS/regtest-gpw-1/H2O-Harris-Debug-NoSCF.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-1/H2O-Harris-Debug-SCF.inp b/tests/QS/regtest-gpw-1/H2O-Harris-Debug-SCF.inp index 4872d90c0d..5a1414e1d6 100644 --- a/tests/QS/regtest-gpw-1/H2O-Harris-Debug-SCF.inp +++ b/tests/QS/regtest-gpw-1/H2O-Harris-Debug-SCF.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-1/H2O-MD-harris.inp b/tests/QS/regtest-gpw-1/H2O-MD-harris.inp index 06f002e69b..9580dbd68f 100644 --- a/tests/QS/regtest-gpw-1/H2O-MD-harris.inp +++ b/tests/QS/regtest-gpw-1/H2O-MD-harris.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-1/H2O-fixed.inp b/tests/QS/regtest-gpw-1/H2O-fixed.inp index a782ddc9ea..2bd873358e 100644 --- a/tests/QS/regtest-gpw-1/H2O-fixed.inp +++ b/tests/QS/regtest-gpw-1/H2O-fixed.inp @@ -52,7 +52,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-1/H2O-geoopt.inp b/tests/QS/regtest-gpw-1/H2O-geoopt.inp index 47d6eee6a5..ec5beedbd7 100644 --- a/tests/QS/regtest-gpw-1/H2O-geoopt.inp +++ b/tests/QS/regtest-gpw-1/H2O-geoopt.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-1/H2O-harris.inp b/tests/QS/regtest-gpw-1/H2O-harris.inp index 834805aae5..c45057e574 100644 --- a/tests/QS/regtest-gpw-1/H2O-harris.inp +++ b/tests/QS/regtest-gpw-1/H2O-harris.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp b/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp index 0f46f52eab..d5ae5dddb6 100644 --- a/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp +++ b/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp @@ -48,7 +48,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-1/H2O_tddfpt.inp b/tests/QS/regtest-gpw-1/H2O_tddfpt.inp index 3731ad60c2..5dcdab317d 100644 --- a/tests/QS/regtest-gpw-1/H2O_tddfpt.inp +++ b/tests/QS/regtest-gpw-1/H2O_tddfpt.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 H2O diff --git a/tests/QS/regtest-gpw-1/K2.inp b/tests/QS/regtest-gpw-1/K2.inp index 70c184f29b..a7f43dc1c7 100644 --- a/tests/QS/regtest-gpw-1/K2.inp +++ b/tests/QS/regtest-gpw-1/K2.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 12.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD K 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/NO2_lsd.inp b/tests/QS/regtest-gpw-1/NO2_lsd.inp index 16f720f5d1..605e89dd2a 100644 --- a/tests/QS/regtest-gpw-1/NO2_lsd.inp +++ b/tests/QS/regtest-gpw-1/NO2_lsd.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 3.71590 2.5 2.5 diff --git a/tests/QS/regtest-gpw-1/h2o_dip_berry.inp b/tests/QS/regtest-gpw-1/h2o_dip_berry.inp index decb221a27..3cc63e199b 100644 --- a/tests/QS/regtest-gpw-1/h2o_dip_berry.inp +++ b/tests/QS/regtest-gpw-1/h2o_dip_berry.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 10.58 10.58 10.58 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119040 diff --git a/tests/QS/regtest-gpw-1/h2o_dip_iso.inp b/tests/QS/regtest-gpw-1/h2o_dip_iso.inp index 449ae34a8f..07438a9f90 100644 --- a/tests/QS/regtest-gpw-1/h2o_dip_iso.inp +++ b/tests/QS/regtest-gpw-1/h2o_dip_iso.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 10.58 10.58 10.58 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119040 diff --git a/tests/QS/regtest-gpw-1/pyridine.inp b/tests/QS/regtest-gpw-1/pyridine.inp index 0b50bb1408..f017494e91 100644 --- a/tests/QS/regtest-gpw-1/pyridine.inp +++ b/tests/QS/regtest-gpw-1/pyridine.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 10.0 13.0 9.0 - UNIT ANGSTROM &END CELL &COORD N 0.000000 0.000000 1.412741 PYRI diff --git a/tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp b/tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp index 2971c36faa..9c68610964 100644 --- a/tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp +++ b/tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END &COORD diff --git a/tests/QS/regtest-gpw-2/Ar-12.inp b/tests/QS/regtest-gpw-2/Ar-12.inp index 1321c869e2..f362072e91 100644 --- a/tests/QS/regtest-gpw-2/Ar-12.inp +++ b/tests/QS/regtest-gpw-2/Ar-12.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-2/Ar-13.inp b/tests/QS/regtest-gpw-2/Ar-13.inp index 3a0462e225..98079e5d31 100644 --- a/tests/QS/regtest-gpw-2/Ar-13.inp +++ b/tests/QS/regtest-gpw-2/Ar-13.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-2/H2-vib.inp b/tests/QS/regtest-gpw-2/H2-vib.inp index 2642e3346d..98a378dc38 100644 --- a/tests/QS/regtest-gpw-2/H2-vib.inp +++ b/tests/QS/regtest-gpw-2/H2-vib.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL # Optimized geometry &COORD diff --git a/tests/QS/regtest-gpw-2/H2O-2.inp b/tests/QS/regtest-gpw-2/H2O-2.inp index 52f4cf971f..ebd96505d3 100644 --- a/tests/QS/regtest-gpw-2/H2O-2.inp +++ b/tests/QS/regtest-gpw-2/H2O-2.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-3.inp b/tests/QS/regtest-gpw-2/H2O-3.inp index 92ef3013b6..7a48eaef84 100644 --- a/tests/QS/regtest-gpw-2/H2O-3.inp +++ b/tests/QS/regtest-gpw-2/H2O-3.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-4.inp b/tests/QS/regtest-gpw-2/H2O-4.inp index c021e85d1e..64686c719b 100644 --- a/tests/QS/regtest-gpw-2/H2O-4.inp +++ b/tests/QS/regtest-gpw-2/H2O-4.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta.inp b/tests/QS/regtest-gpw-2/H2O-meta.inp index 197c6f20ee..eb297e92f7 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta_coord.inp b/tests/QS/regtest-gpw-2/H2O-meta_coord.inp index f4d10f6c93..701e86d6f6 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_coord.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_coord.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta_coord_1.inp b/tests/QS/regtest-gpw-2/H2O-meta_coord_1.inp index 3ec55c60b2..3968319aaa 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_coord_1.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_coord_1.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta_coord_2.inp b/tests/QS/regtest-gpw-2/H2O-meta_coord_2.inp index 24baaef3dc..78075116b5 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_coord_2.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_coord_2.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta_kinds.inp b/tests/QS/regtest-gpw-2/H2O-meta_kinds.inp index 5fd6cc7800..3bd01a4dd6 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_kinds.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_kinds.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta_res0.inp b/tests/QS/regtest-gpw-2/H2O-meta_res0.inp index 519ed545e4..28e06d9953 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_res0.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_res0.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta_res1.inp b/tests/QS/regtest-gpw-2/H2O-meta_res1.inp index edf5c5c2de..d1e56ab26f 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_res1.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_res1.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta_res2.inp b/tests/QS/regtest-gpw-2/H2O-meta_res2.inp index 66b6b65ed1..2528858165 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_res2.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_res2.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-meta_res3.inp b/tests/QS/regtest-gpw-2/H2O-meta_res3.inp index 9e4d2dbdae..ff81cd137f 100644 --- a/tests/QS/regtest-gpw-2/H2O-meta_res3.inp +++ b/tests/QS/regtest-gpw-2/H2O-meta_res3.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-2/H2O-tpss.inp b/tests/QS/regtest-gpw-2/H2O-tpss.inp index 5dba98973e..92c60fd6a1 100644 --- a/tests/QS/regtest-gpw-2/H2O-tpss.inp +++ b/tests/QS/regtest-gpw-2/H2O-tpss.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 2.000000 1.934413 diff --git a/tests/QS/regtest-gpw-2/H2O-tpss_new.inp b/tests/QS/regtest-gpw-2/H2O-tpss_new.inp index 1c694e09fe..1486324f48 100644 --- a/tests/QS/regtest-gpw-2/H2O-tpss_new.inp +++ b/tests/QS/regtest-gpw-2/H2O-tpss_new.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 2.000000 1.934413 diff --git a/tests/QS/regtest-gpw-2/ZrO.inp b/tests/QS/regtest-gpw-2/ZrO.inp index 02968563dc..b8b29319b2 100644 --- a/tests/QS/regtest-gpw-2/ZrO.inp +++ b/tests/QS/regtest-gpw-2/ZrO.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 1.720000 diff --git a/tests/QS/regtest-gpw-2/dir1/C.inp b/tests/QS/regtest-gpw-2/dir1/C.inp index 5ddd5acda0..282f432c53 100644 --- a/tests/QS/regtest-gpw-2/dir1/C.inp +++ b/tests/QS/regtest-gpw-2/dir1/C.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-2/hcn_md.inp b/tests/QS/regtest-gpw-2/hcn_md.inp index 4de7520786..b4b5436007 100644 --- a/tests/QS/regtest-gpw-2/hcn_md.inp +++ b/tests/QS/regtest-gpw-2/hcn_md.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gpw-2/hcn_meta_chaincoord.inp b/tests/QS/regtest-gpw-2/hcn_meta_chaincoord.inp index f301e7d22e..db7109ecac 100644 --- a/tests/QS/regtest-gpw-2/hcn_meta_chaincoord.inp +++ b/tests/QS/regtest-gpw-2/hcn_meta_chaincoord.inp @@ -48,7 +48,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gpw-2/hcn_meta_chaincoord_kind.inp b/tests/QS/regtest-gpw-2/hcn_meta_chaincoord_kind.inp index 849d071362..515f4a358d 100644 --- a/tests/QS/regtest-gpw-2/hcn_meta_chaincoord_kind.inp +++ b/tests/QS/regtest-gpw-2/hcn_meta_chaincoord_kind.inp @@ -48,7 +48,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gpw-2/hcn_meta_coord.inp b/tests/QS/regtest-gpw-2/hcn_meta_coord.inp index 0b56e4c4ad..6780d55499 100644 --- a/tests/QS/regtest-gpw-2/hcn_meta_coord.inp +++ b/tests/QS/regtest-gpw-2/hcn_meta_coord.inp @@ -48,7 +48,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gpw-2/hcn_ts.inp b/tests/QS/regtest-gpw-2/hcn_ts.inp index 8155ca21ca..77d9575dab 100644 --- a/tests/QS/regtest-gpw-2/hcn_ts.inp +++ b/tests/QS/regtest-gpw-2/hcn_ts.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 10.00 10.00 10.00 - UNIT ANGSTROM PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gpw-2/hcn_ts_r.inp b/tests/QS/regtest-gpw-2/hcn_ts_r.inp index 9276bf282f..8b3d6bc333 100644 --- a/tests/QS/regtest-gpw-2/hcn_ts_r.inp +++ b/tests/QS/regtest-gpw-2/hcn_ts_r.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 10.00 10.00 10.00 - UNIT ANGSTROM PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gpw-3/2H2O_bsse.inp b/tests/QS/regtest-gpw-3/2H2O_bsse.inp index 3a367ae625..e06541db95 100644 --- a/tests/QS/regtest-gpw-3/2H2O_bsse.inp +++ b/tests/QS/regtest-gpw-3/2H2O_bsse.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QS/regtest-gpw-3/2H2O_bsse_r.inp b/tests/QS/regtest-gpw-3/2H2O_bsse_r.inp index 813bdd8896..1608034979 100644 --- a/tests/QS/regtest-gpw-3/2H2O_bsse_r.inp +++ b/tests/QS/regtest-gpw-3/2H2O_bsse_r.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QS/regtest-gpw-3/3H2O_bsse.inp b/tests/QS/regtest-gpw-3/3H2O_bsse.inp index 43cc1909b1..4dea5a1e6c 100644 --- a/tests/QS/regtest-gpw-3/3H2O_bsse.inp +++ b/tests/QS/regtest-gpw-3/3H2O_bsse.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 H2O1 diff --git a/tests/QS/regtest-gpw-3/CH3OH.inp b/tests/QS/regtest-gpw-3/CH3OH.inp index 086c45a3a2..44a3a1dd15 100644 --- a/tests/QS/regtest-gpw-3/CH3OH.inp +++ b/tests/QS/regtest-gpw-3/CH3OH.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 16.0 16.0 16.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gpw-3/CN-lowdin.inp b/tests/QS/regtest-gpw-3/CN-lowdin.inp index ec4e42784b..f772350997 100644 --- a/tests/QS/regtest-gpw-3/CN-lowdin.inp +++ b/tests/QS/regtest-gpw-3/CN-lowdin.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gpw-3/CN.inp b/tests/QS/regtest-gpw-3/CN.inp index de728e3e23..6322becf91 100644 --- a/tests/QS/regtest-gpw-3/CN.inp +++ b/tests/QS/regtest-gpw-3/CN.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gpw-3/H+-bloechl.inp b/tests/QS/regtest-gpw-3/H+-bloechl.inp index dc12c50c0e..719918f0a5 100644 --- a/tests/QS/regtest-gpw-3/H+-bloechl.inp +++ b/tests/QS/regtest-gpw-3/H+-bloechl.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 5.0000 5.0000 5.0000 diff --git a/tests/QS/regtest-gpw-3/H+.TI.inp b/tests/QS/regtest-gpw-3/H+.TI.inp index 8072e6cac4..d2e911d926 100644 --- a/tests/QS/regtest-gpw-3/H+.TI.inp +++ b/tests/QS/regtest-gpw-3/H+.TI.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 0.0000 0.0000 0.0000 diff --git a/tests/QS/regtest-gpw-3/H+.inp b/tests/QS/regtest-gpw-3/H+.inp index d9c65dea2f..927b6b47fe 100644 --- a/tests/QS/regtest-gpw-3/H+.inp +++ b/tests/QS/regtest-gpw-3/H+.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 5.0000 5.0000 5.0000 diff --git a/tests/QS/regtest-gpw-3/H+solv1.inp b/tests/QS/regtest-gpw-3/H+solv1.inp index 836f826fc1..9c754e776e 100644 --- a/tests/QS/regtest-gpw-3/H+solv1.inp +++ b/tests/QS/regtest-gpw-3/H+solv1.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD H 3.5000 5.1000 4.2000 diff --git a/tests/QS/regtest-gpw-3/H-ROKS.inp b/tests/QS/regtest-gpw-3/H-ROKS.inp index bf2b6dff35..7dc672e6b4 100644 --- a/tests/QS/regtest-gpw-3/H-ROKS.inp +++ b/tests/QS/regtest-gpw-3/H-ROKS.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gpw-3/H2O-ata.inp b/tests/QS/regtest-gpw-3/H2O-ata.inp index 1380d466f2..b59d93b9bc 100644 --- a/tests/QS/regtest-gpw-3/H2O-ata.inp +++ b/tests/QS/regtest-gpw-3/H2O-ata.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp b/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp index 5f471f96db..2fe75cd9c1 100644 --- a/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp +++ b/tests/QS/regtest-gpw-3/H2O-bloechl-Spl.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O 4.000000 4.000000 4.000000 diff --git a/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp b/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp index 5709bca793..e36d340258 100644 --- a/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp +++ b/tests/QS/regtest-gpw-3/H2O-bloechl-restraint.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O 4.000000 4.000000 4.000000 diff --git a/tests/QS/regtest-gpw-3/H2O-bloechl.inp b/tests/QS/regtest-gpw-3/H2O-bloechl.inp index ad6c12d9ef..f60af19b84 100644 --- a/tests/QS/regtest-gpw-3/H2O-bloechl.inp +++ b/tests/QS/regtest-gpw-3/H2O-bloechl.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O 4.000000 4.000000 4.000000 diff --git a/tests/QS/regtest-gpw-3/H2O-langevin-1.inp b/tests/QS/regtest-gpw-3/H2O-langevin-1.inp index 6beefa5c30..e5d645a2fb 100644 --- a/tests/QS/regtest-gpw-3/H2O-langevin-1.inp +++ b/tests/QS/regtest-gpw-3/H2O-langevin-1.inp @@ -50,7 +50,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-3/H2O-langevin-2.inp b/tests/QS/regtest-gpw-3/H2O-langevin-2.inp index 19e8e887c5..5b9ac00e7d 100644 --- a/tests/QS/regtest-gpw-3/H2O-langevin-2.inp +++ b/tests/QS/regtest-gpw-3/H2O-langevin-2.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-3/H2O-ref-1.inp b/tests/QS/regtest-gpw-3/H2O-ref-1.inp index f59126165e..79e9a1dcb0 100644 --- a/tests/QS/regtest-gpw-3/H2O-ref-1.inp +++ b/tests/QS/regtest-gpw-3/H2O-ref-1.inp @@ -23,10 +23,8 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &CELL_REF ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL_REF &END CELL &COORD diff --git a/tests/QS/regtest-gpw-3/H2O-ref-2.inp b/tests/QS/regtest-gpw-3/H2O-ref-2.inp index f4352648a9..01cea2fa53 100644 --- a/tests/QS/regtest-gpw-3/H2O-ref-2.inp +++ b/tests/QS/regtest-gpw-3/H2O-ref-2.inp @@ -23,10 +23,8 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &CELL_REF ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL_REF &END CELL &COORD diff --git a/tests/QS/regtest-gpw-3/H2O-solv.inp b/tests/QS/regtest-gpw-3/H2O-solv.inp index 71eb2aeeee..1d4681d8f6 100644 --- a/tests/QS/regtest-gpw-3/H2O-solv.inp +++ b/tests/QS/regtest-gpw-3/H2O-solv.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM &END CELL &COORD O 6.000000 6.000000 6.000000 diff --git a/tests/QS/regtest-gpw-3/H2O-xc_none.inp b/tests/QS/regtest-gpw-3/H2O-xc_none.inp index 4f72f1d071..38b4ef7797 100644 --- a/tests/QS/regtest-gpw-3/H2O-xc_none.inp +++ b/tests/QS/regtest-gpw-3/H2O-xc_none.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-3/He2H-.inp b/tests/QS/regtest-gpw-3/He2H-.inp index 153265f08e..63a646d723 100644 --- a/tests/QS/regtest-gpw-3/He2H-.inp +++ b/tests/QS/regtest-gpw-3/He2H-.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 4.0 4.0 9.0 - UNIT ANGSTROM &END CELL &COORD H 0.0000 0.0000 0.0000 diff --git a/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp b/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp index e55a95f45f..043079b293 100644 --- a/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp +++ b/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 3.0000 3.0000 3.2000 diff --git a/tests/QS/regtest-gpw-3/He2H-bloechl.inp b/tests/QS/regtest-gpw-3/He2H-bloechl.inp index 410fa6184d..a65b2c6d60 100644 --- a/tests/QS/regtest-gpw-3/He2H-bloechl.inp +++ b/tests/QS/regtest-gpw-3/He2H-bloechl.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 3.0000 3.0000 3.0000 diff --git a/tests/QS/regtest-gpw-3/N-ROKS.inp b/tests/QS/regtest-gpw-3/N-ROKS.inp index 34381de94b..3f817c5824 100644 --- a/tests/QS/regtest-gpw-3/N-ROKS.inp +++ b/tests/QS/regtest-gpw-3/N-ROKS.inp @@ -60,7 +60,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-gpw-3/O2-ROKS.inp b/tests/QS/regtest-gpw-3/O2-ROKS.inp index cad0410d77..f8b69995b6 100644 --- a/tests/QS/regtest-gpw-3/O2-ROKS.inp +++ b/tests/QS/regtest-gpw-3/O2-ROKS.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 4.0 4.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &KIND O diff --git a/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp b/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp index 2058032df7..e876885f19 100644 --- a/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp +++ b/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp @@ -68,7 +68,6 @@ &CELL ABC 6.0 6.0 6.0 PERIODIC NONE - UNIT ANGSTROM &END CELL &COORD O 0.0229908305 0.0248611316 0.0482607864 diff --git a/tests/QS/regtest-gpw-3/dynamics-2.inp b/tests/QS/regtest-gpw-3/dynamics-2.inp index 0c2a6f48a3..83cdd2d5d5 100644 --- a/tests/QS/regtest-gpw-3/dynamics-2.inp +++ b/tests/QS/regtest-gpw-3/dynamics-2.inp @@ -39,8 +39,7 @@ &SUBSYS &CELL - ABC 6.0 6.0 6.0 - UNITS ANGSTROM + ABC [angstrom] 6.0 6.0 6.0 &END CELL &COORD diff --git a/tests/QS/regtest-gpw-3/dynamics.inp b/tests/QS/regtest-gpw-3/dynamics.inp index 59a881a253..7bd5d22561 100644 --- a/tests/QS/regtest-gpw-3/dynamics.inp +++ b/tests/QS/regtest-gpw-3/dynamics.inp @@ -39,11 +39,11 @@ &SUBSYS &CELL - ABC 6.0 6.0 6.0 - UNITS ANGSTROM + ABC [angstrom] 6.0 6.0 6.0 &END CELL &COORD + UNIT angstrom O 0.000000 0.000000 -0.065587 H 0.000000 -0.757136 0.520545 H 0.000000 0.757136 0.520545 diff --git a/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp b/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp index f59f89e435..ee42c14689 100644 --- a/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp +++ b/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 6.0 6.0 12.0 - UNIT ANGSTROM &END CELL &COORD K 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp b/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp index 9ecab62713..b35bb95fe1 100644 --- a/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp +++ b/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp @@ -24,7 +24,6 @@ A 6.0 0.0 1.0 B 0.0 6.0 0.0 C 0.0 0.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp b/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp index cb1af8bc37..ef534dfafc 100644 --- a/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp +++ b/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp @@ -35,7 +35,6 @@ A 5.0 0.0 3.0 B 1.0 5.0 0.0 C 0.0 2.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 2.000000 1.940000 diff --git a/tests/QS/regtest-gpw-4/C2H4-meta.inp b/tests/QS/regtest-gpw-4/C2H4-meta.inp index f65f7fe310..1ff9e12960 100644 --- a/tests/QS/regtest-gpw-4/C2H4-meta.inp +++ b/tests/QS/regtest-gpw-4/C2H4-meta.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 6.0 6.0 8.0 - UNIT ANGSTROM &END CELL &COORD C -0.2558206925 -0.0449868417 0.6850619693 diff --git a/tests/QS/regtest-gpw-4/Cu.inp b/tests/QS/regtest-gpw-4/Cu.inp index b166947711..67b68857b7 100644 --- a/tests/QS/regtest-gpw-4/Cu.inp +++ b/tests/QS/regtest-gpw-4/Cu.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD CU 0.0 0.0 -1.5 diff --git a/tests/QS/regtest-gpw-4/H.inp b/tests/QS/regtest-gpw-4/H.inp index 4e65a8cfde..d641b9c062 100644 --- a/tests/QS/regtest-gpw-4/H.inp +++ b/tests/QS/regtest-gpw-4/H.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.757136 0.520545 diff --git a/tests/QS/regtest-gpw-4/H2-geo-1.inp b/tests/QS/regtest-gpw-4/H2-geo-1.inp index 93afd504ef..e9f8754304 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-1.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-1.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gpw-4/H2-geo-2.inp b/tests/QS/regtest-gpw-4/H2-geo-2.inp index 76181023f0..d1ee22ce48 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-2.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-2.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gpw-4/H2-geo-3.inp b/tests/QS/regtest-gpw-4/H2-geo-3.inp index 2bf8626b02..ecc1a715da 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-3.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-3.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gpw-4/H2-geo-4.inp b/tests/QS/regtest-gpw-4/H2-geo-4.inp index 483c14aa84..d6070011fa 100644 --- a/tests/QS/regtest-gpw-4/H2-geo-4.inp +++ b/tests/QS/regtest-gpw-4/H2-geo-4.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gpw-4/H2O+SC.inp b/tests/QS/regtest-gpw-4/H2O+SC.inp index 61bec57be1..2559ebf50f 100644 --- a/tests/QS/regtest-gpw-4/H2O+SC.inp +++ b/tests/QS/regtest-gpw-4/H2O+SC.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-5.inp b/tests/QS/regtest-gpw-4/H2O-5.inp index 790c88587d..d8077eb420 100644 --- a/tests/QS/regtest-gpw-4/H2O-5.inp +++ b/tests/QS/regtest-gpw-4/H2O-5.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-6.inp b/tests/QS/regtest-gpw-4/H2O-6.inp index f25e66e083..8b1e93e7ff 100644 --- a/tests/QS/regtest-gpw-4/H2O-6.inp +++ b/tests/QS/regtest-gpw-4/H2O-6.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-7.inp b/tests/QS/regtest-gpw-4/H2O-7.inp index 621f4d5a51..d83102eea5 100644 --- a/tests/QS/regtest-gpw-4/H2O-7.inp +++ b/tests/QS/regtest-gpw-4/H2O-7.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-8.inp b/tests/QS/regtest-gpw-4/H2O-8.inp index b7b03f7f5c..ccc77cda37 100644 --- a/tests/QS/regtest-gpw-4/H2O-8.inp +++ b/tests/QS/regtest-gpw-4/H2O-8.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/QS/regtest-gpw-4/H2O-9.inp b/tests/QS/regtest-gpw-4/H2O-9.inp index d45314b02e..4497769f63 100644 --- a/tests/QS/regtest-gpw-4/H2O-9.inp +++ b/tests/QS/regtest-gpw-4/H2O-9.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -4.583 5.333 1.560 H2O diff --git a/tests/QS/regtest-gpw-4/H2O-debug-1.inp b/tests/QS/regtest-gpw-4/H2O-debug-1.inp index d0bcf3e184..a8a8af10bf 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-1.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-1.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-debug-2.inp b/tests/QS/regtest-gpw-4/H2O-debug-2.inp index 1bbedec130..8e2df9e344 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-2.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-2.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-debug-3.inp b/tests/QS/regtest-gpw-4/H2O-debug-3.inp index 1835530813..0099c80de2 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-3.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-3.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-debug-4.inp b/tests/QS/regtest-gpw-4/H2O-debug-4.inp index 8cc1abfc14..988fa6739f 100644 --- a/tests/QS/regtest-gpw-4/H2O-debug-4.inp +++ b/tests/QS/regtest-gpw-4/H2O-debug-4.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-meta_g.inp b/tests/QS/regtest-gpw-4/H2O-meta_g.inp index a7a82fcf0c..64b7779220 100644 --- a/tests/QS/regtest-gpw-4/H2O-meta_g.inp +++ b/tests/QS/regtest-gpw-4/H2O-meta_g.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp b/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp index 7ecc217330..60212d1eef 100644 --- a/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp +++ b/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp b/tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp index 294867fb77..430d7307a4 100644 --- a/tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp +++ b/tests/QS/regtest-gpw-4/H2O_wavelet_XZ.inp @@ -28,7 +28,6 @@ &CELL ABC 8.0 8.0 8.0 PERIODIC XZ - UNIT ANGSTROM &END CELL &COORD O 0.000000 4.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/H2O_wavelet_free.inp b/tests/QS/regtest-gpw-4/H2O_wavelet_free.inp index fae73c708a..397bf9e890 100644 --- a/tests/QS/regtest-gpw-4/H2O_wavelet_free.inp +++ b/tests/QS/regtest-gpw-4/H2O_wavelet_free.inp @@ -28,7 +28,6 @@ &CELL ABC 8.0 8.0 8.0 PERIODIC NONE - UNIT ANGSTROM &END CELL &COORD O 3.000000 4.000000 2.934413 diff --git a/tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp b/tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp index 9d605714d4..5ddaa0f950 100644 --- a/tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp +++ b/tests/QS/regtest-gpw-4/H2O_wavelet_free2.inp @@ -28,7 +28,6 @@ &CELL ABC 8.0 8.0 8.0 PERIODIC NONE - UNIT ANGSTROM &END CELL &COORD O 10.000000 4.000000 2.934413 diff --git a/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp b/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp index 07e2caf7dd..2f9cc2765b 100644 --- a/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp +++ b/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 6.0 6.0 10.0 - UNIT ANGSTROM &END CELL &COORD He 0.000000 0.0 0.0 diff --git a/tests/QS/regtest-gpw-4/N.inp b/tests/QS/regtest-gpw-4/N.inp index 25e20eaa7f..dc8668fcaa 100644 --- a/tests/QS/regtest-gpw-4/N.inp +++ b/tests/QS/regtest-gpw-4/N.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-gpw-4/NO2-EFG-1.inp b/tests/QS/regtest-gpw-4/NO2-EFG-1.inp index be258e5783..18337017e8 100644 --- a/tests/QS/regtest-gpw-4/NO2-EFG-1.inp +++ b/tests/QS/regtest-gpw-4/NO2-EFG-1.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD N 3.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-4/basis_none_1.inp b/tests/QS/regtest-gpw-4/basis_none_1.inp index 09a0e44a7e..b95d63c9e1 100644 --- a/tests/QS/regtest-gpw-4/basis_none_1.inp +++ b/tests/QS/regtest-gpw-4/basis_none_1.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/basis_none_2.inp b/tests/QS/regtest-gpw-4/basis_none_2.inp index 54446262b5..e377510905 100644 --- a/tests/QS/regtest-gpw-4/basis_none_2.inp +++ b/tests/QS/regtest-gpw-4/basis_none_2.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 8.0 8.0 8.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/cell-1.inp b/tests/QS/regtest-gpw-4/cell-1.inp index 3dfafed784..a7463e110b 100644 --- a/tests/QS/regtest-gpw-4/cell-1.inp +++ b/tests/QS/regtest-gpw-4/cell-1.inp @@ -19,10 +19,8 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &CELL_REF ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL_REF &END CELL &COORD diff --git a/tests/QS/regtest-gpw-4/cell-2.inp b/tests/QS/regtest-gpw-4/cell-2.inp index e8f59651d1..507ce0f6f9 100644 --- a/tests/QS/regtest-gpw-4/cell-2.inp +++ b/tests/QS/regtest-gpw-4/cell-2.inp @@ -20,10 +20,8 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &CELL_REF ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL_REF &END CELL &COORD diff --git a/tests/QS/regtest-gpw-4/h2o-diag.inp b/tests/QS/regtest-gpw-4/h2o-diag.inp index 0a9de61b30..640abffd24 100644 --- a/tests/QS/regtest-gpw-4/h2o-diag.inp +++ b/tests/QS/regtest-gpw-4/h2o-diag.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp b/tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp index f0cd3fda6e..d21325ee28 100644 --- a/tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp +++ b/tests/QS/regtest-gpw-4/h2o-otdiag-lsd.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/h2o-otdiag.inp b/tests/QS/regtest-gpw-4/h2o-otdiag.inp index 99a9d37712..d579553f20 100644 --- a/tests/QS/regtest-gpw-4/h2o-otdiag.inp +++ b/tests/QS/regtest-gpw-4/h2o-otdiag.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-gpw-4/spin_restraint.inp b/tests/QS/regtest-gpw-4/spin_restraint.inp index 495dd9e6e3..70b145078c 100644 --- a/tests/QS/regtest-gpw-4/spin_restraint.inp +++ b/tests/QS/regtest-gpw-4/spin_restraint.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 6.0 6.0 10.0 - UNIT ANGSTROM &END CELL &COORD He 0.000000 0.0 0.0 diff --git a/tests/QS/regtest-gpw-4/test-pdb.inp b/tests/QS/regtest-gpw-4/test-pdb.inp index a3fb70667a..2d9cc02d42 100644 --- a/tests/QS/regtest-gpw-4/test-pdb.inp +++ b/tests/QS/regtest-gpw-4/test-pdb.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 10.0 12.0 12.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &TOPOLOGY diff --git a/tests/QS/regtest-hfx/4H2O-disk.inp b/tests/QS/regtest-hfx/4H2O-disk.inp index a70dd12b72..347d61767a 100644 --- a/tests/QS/regtest-hfx/4H2O-disk.inp +++ b/tests/QS/regtest-hfx/4H2O-disk.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O -4.1351226463 5.6217295343 4.1734819049 diff --git a/tests/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp b/tests/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp index a6d50a059f..29e3e4ce39 100644 --- a/tests/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp +++ b/tests/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O -4.1351226463 5.6217295343 4.1734819049 diff --git a/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp b/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp index bea4d5f7be..e7e04ff851 100644 --- a/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp +++ b/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O -4.1351226463 5.6217295343 4.1734819049 diff --git a/tests/QS/regtest-hfx/CH-hfx-md-2.inp b/tests/QS/regtest-hfx/CH-hfx-md-2.inp index 560f6a7054..c6c3dd88d8 100644 --- a/tests/QS/regtest-hfx/CH-hfx-md-2.inp +++ b/tests/QS/regtest-hfx/CH-hfx-md-2.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.1581 diff --git a/tests/QS/regtest-hfx/CH-hfx-md.inp b/tests/QS/regtest-hfx/CH-hfx-md.inp index 7daade1031..f22a8c7c6b 100644 --- a/tests/QS/regtest-hfx/CH-hfx-md.inp +++ b/tests/QS/regtest-hfx/CH-hfx-md.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.1581 diff --git a/tests/QS/regtest-hfx/CH-hfx-pbc-md.inp b/tests/QS/regtest-hfx/CH-hfx-pbc-md.inp index d981113a29..adfe2ae849 100644 --- a/tests/QS/regtest-hfx/CH-hfx-pbc-md.inp +++ b/tests/QS/regtest-hfx/CH-hfx-pbc-md.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.1581 diff --git a/tests/QS/regtest-hfx/H2O-hfx-1.inp b/tests/QS/regtest-hfx/H2O-hfx-1.inp index 7170e7a73e..4d127784ce 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-1.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-1.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hfx/H2O-hfx-2.inp b/tests/QS/regtest-hfx/H2O-hfx-2.inp index 9d47cfc0c5..3f9f8c9d0d 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-2.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-2.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hfx/H2O-hfx-3.inp b/tests/QS/regtest-hfx/H2O-hfx-3.inp index f57687ee09..50536006ab 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-3.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-3.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hfx/H2O_pw.inp b/tests/QS/regtest-hfx/H2O_pw.inp index f6994eaade..9abf106c30 100644 --- a/tests/QS/regtest-hfx/H2O_pw.inp +++ b/tests/QS/regtest-hfx/H2O_pw.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 8 8 8 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/CH3-hybrid-HSE06-lsd.inp b/tests/QS/regtest-hybrid/CH3-hybrid-HSE06-lsd.inp index 62c125c9d5..60319564a3 100644 --- a/tests/QS/regtest-hybrid/CH3-hybrid-HSE06-lsd.inp +++ b/tests/QS/regtest-hybrid/CH3-hybrid-HSE06-lsd.inp @@ -57,7 +57,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/CH3-hybrid-b3lyp-lsd-g03.inp b/tests/QS/regtest-hybrid/CH3-hybrid-b3lyp-lsd-g03.inp index 3ad2a9a84b..ccd9366d4e 100644 --- a/tests/QS/regtest-hybrid/CH3-hybrid-b3lyp-lsd-g03.inp +++ b/tests/QS/regtest-hybrid/CH3-hybrid-b3lyp-lsd-g03.inp @@ -56,7 +56,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/CH3-hybrid-handh-lsd.inp b/tests/QS/regtest-hybrid/CH3-hybrid-handh-lsd.inp index 6c279fda77..5d1a5ed22a 100644 --- a/tests/QS/regtest-hybrid/CH3-hybrid-handh-lsd.inp +++ b/tests/QS/regtest-hybrid/CH3-hybrid-handh-lsd.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/CH3-hybrid-handhlyp-lsd.inp b/tests/QS/regtest-hybrid/CH3-hybrid-handhlyp-lsd.inp index 56186a08ba..2ab38fe5a2 100644 --- a/tests/QS/regtest-hybrid/CH3-hybrid-handhlyp-lsd.inp +++ b/tests/QS/regtest-hybrid/CH3-hybrid-handhlyp-lsd.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/CH3-hybrid-pbe0-lsd.inp b/tests/QS/regtest-hybrid/CH3-hybrid-pbe0-lsd.inp index 939aa91493..bac38593d1 100644 --- a/tests/QS/regtest-hybrid/CH3-hybrid-pbe0-lsd.inp +++ b/tests/QS/regtest-hybrid/CH3-hybrid-pbe0-lsd.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp-g03.inp b/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp-g03.inp index 17ae0db67d..b27d033f0c 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp-g03.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp-g03.inp @@ -52,7 +52,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp.inp b/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp.inp index 03fcee9232..b33cd2899f 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp.inp @@ -52,7 +52,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp_shortcut.inp b/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp_shortcut.inp index 9e64cdd7e0..0d2f935cca 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp_shortcut.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp_shortcut.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-bhandh.inp b/tests/QS/regtest-hybrid/H2O-hybrid-bhandh.inp index dc8a373dfd..d5292ef4cd 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-bhandh.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-bhandh.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-bhandhlyp.inp b/tests/QS/regtest-hybrid/H2O-hybrid-bhandhlyp.inp index 56d204150d..7225706ea4 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-bhandhlyp.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-bhandhlyp.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-pbe0.inp b/tests/QS/regtest-hybrid/H2O-hybrid-pbe0.inp index 43da37718a..0bd3bf6566 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-pbe0.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-pbe0.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/H2O-hybrid-pbe0_shortcut.inp b/tests/QS/regtest-hybrid/H2O-hybrid-pbe0_shortcut.inp index 25d9694c1e..e6a07ee218 100644 --- a/tests/QS/regtest-hybrid/H2O-hybrid-pbe0_shortcut.inp +++ b/tests/QS/regtest-hybrid/H2O-hybrid-pbe0_shortcut.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/H2_PW_HFX.inp b/tests/QS/regtest-hybrid/H2_PW_HFX.inp index 5a0cca296f..953e4d3dff 100644 --- a/tests/QS/regtest-hybrid/H2_PW_HFX.inp +++ b/tests/QS/regtest-hybrid/H2_PW_HFX.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 25.0 25.0 25.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-hybrid/Li-hybrid-MCY3.inp b/tests/QS/regtest-hybrid/Li-hybrid-MCY3.inp index c0e3041362..9c3f076d1d 100644 --- a/tests/QS/regtest-hybrid/Li-hybrid-MCY3.inp +++ b/tests/QS/regtest-hybrid/Li-hybrid-MCY3.inp @@ -80,7 +80,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/Li-hybrid-rcam-b3lyp.inp b/tests/QS/regtest-hybrid/Li-hybrid-rcam-b3lyp.inp index 500dd89b8c..7058a3ac47 100644 --- a/tests/QS/regtest-hybrid/Li-hybrid-rcam-b3lyp.inp +++ b/tests/QS/regtest-hybrid/Li-hybrid-rcam-b3lyp.inp @@ -61,7 +61,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/NE-hybrid-HSE03-lda.inp b/tests/QS/regtest-hybrid/NE-hybrid-HSE03-lda.inp index 94904d6d8c..09dba55b82 100644 --- a/tests/QS/regtest-hybrid/NE-hybrid-HSE03-lda.inp +++ b/tests/QS/regtest-hybrid/NE-hybrid-HSE03-lda.inp @@ -56,7 +56,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/NE-hybrid-HSE06-lda.inp b/tests/QS/regtest-hybrid/NE-hybrid-HSE06-lda.inp index bd39490e56..039091f376 100644 --- a/tests/QS/regtest-hybrid/NE-hybrid-HSE06-lda.inp +++ b/tests/QS/regtest-hybrid/NE-hybrid-HSE06-lda.inp @@ -54,7 +54,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/Ne-hybrid-MCY3.inp b/tests/QS/regtest-hybrid/Ne-hybrid-MCY3.inp index 860421377f..0099d17319 100644 --- a/tests/QS/regtest-hybrid/Ne-hybrid-MCY3.inp +++ b/tests/QS/regtest-hybrid/Ne-hybrid-MCY3.inp @@ -79,7 +79,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hybrid/Ne-hybrid-rcam-b3lyp.inp b/tests/QS/regtest-hybrid/Ne-hybrid-rcam-b3lyp.inp index 49a288ad1e..c70e0c9b9e 100644 --- a/tests/QS/regtest-hybrid/Ne-hybrid-rcam-b3lyp.inp +++ b/tests/QS/regtest-hybrid/Ne-hybrid-rcam-b3lyp.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-lsroks/O2.inp b/tests/QS/regtest-lsroks/O2.inp index e7d1cf3e0a..69adfb0b6b 100644 --- a/tests/QS/regtest-lsroks/O2.inp +++ b/tests/QS/regtest-lsroks/O2.inp @@ -50,7 +50,6 @@ &SUBSYS &CELL ABC 4.0 4.0 6.0 - UNIT ANGSTROM &END CELL &KIND O BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-1.inp b/tests/QS/regtest-nmr-1/H2O-NMR-1.inp index c27e3e26d3..0e0400b6a3 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-1.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-1.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-10.inp b/tests/QS/regtest-nmr-1/H2O-NMR-10.inp index 541036c21c..4f4bbe51ac 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-10.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-10.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-11.inp b/tests/QS/regtest-nmr-1/H2O-NMR-11.inp index 1273a2b45d..7eb50ce4c8 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-11.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-11.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-12.inp b/tests/QS/regtest-nmr-1/H2O-NMR-12.inp index 2f24aafef6..c3eff4d572 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-12.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-12.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-2.inp b/tests/QS/regtest-nmr-1/H2O-NMR-2.inp index b790fe5654..2d51477d38 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-2.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-2.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-3.inp b/tests/QS/regtest-nmr-1/H2O-NMR-3.inp index f10866e1ea..1767535b7b 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-3.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-3.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-4.inp b/tests/QS/regtest-nmr-1/H2O-NMR-4.inp index 0fb37639fc..4ff03faa96 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-4.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-4.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-5.inp b/tests/QS/regtest-nmr-1/H2O-NMR-5.inp index 92309afadb..4f40601459 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-5.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-5.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-6.inp b/tests/QS/regtest-nmr-1/H2O-NMR-6.inp index 20cb5dd9f9..3694250644 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-6.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-6.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-7.inp b/tests/QS/regtest-nmr-1/H2O-NMR-7.inp index aa252bbc96..b5b48e5a2e 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-7.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-7.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-8.inp b/tests/QS/regtest-nmr-1/H2O-NMR-8.inp index 7835915277..e3e87f1de4 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-8.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-8.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-1/H2O-NMR-9.inp b/tests/QS/regtest-nmr-1/H2O-NMR-9.inp index 8324c3c054..18071bdd4e 100644 --- a/tests/QS/regtest-nmr-1/H2O-NMR-9.inp +++ b/tests/QS/regtest-nmr-1/H2O-NMR-9.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-2/He_nmr_full.inp b/tests/QS/regtest-nmr-2/He_nmr_full.inp index c11f0d5de7..a8cbff6318 100644 --- a/tests/QS/regtest-nmr-2/He_nmr_full.inp +++ b/tests/QS/regtest-nmr-2/He_nmr_full.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 4.5 4.5 10.0 - UNIT ANGSTROM &END CELL &COORD He 0.0 0.0 0.0 diff --git a/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp b/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp index decc62da64..4a4f543bf0 100644 --- a/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp +++ b/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.051368 0.000000 0.000000 diff --git a/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp b/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp index 4335b66c85..6dc411bbdc 100644 --- a/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp +++ b/tests/QS/regtest-nmr-3/h2o-nmr-nics-1.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H .000689482500 -.765854689700 1.551514984100 diff --git a/tests/QS/regtest-nmr-4/c2h2_list-1.inp b/tests/QS/regtest-nmr-4/c2h2_list-1.inp index 4c80827f01..722b2dfa52 100644 --- a/tests/QS/regtest-nmr-4/c2h2_list-1.inp +++ b/tests/QS/regtest-nmr-4/c2h2_list-1.inp @@ -47,7 +47,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &KIND H BASIS_SET 6-31G* diff --git a/tests/QS/regtest-nmr-4/ch4-gapw-1.inp b/tests/QS/regtest-nmr-4/ch4-gapw-1.inp index 60c5df8fb6..564e9cd9a9 100644 --- a/tests/QS/regtest-nmr-4/ch4-gapw-1.inp +++ b/tests/QS/regtest-nmr-4/ch4-gapw-1.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C -0.000367 0.000000 0.000481 diff --git a/tests/QS/regtest-nmr-4/h2o-gapw-1.inp b/tests/QS/regtest-nmr-4/h2o-gapw-1.inp index 33708366fc..96ea0bea71 100644 --- a/tests/QS/regtest-nmr-4/h2o-gapw-1.inp +++ b/tests/QS/regtest-nmr-4/h2o-gapw-1.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H 0.768381 -0.476437 -0.000000 diff --git a/tests/QS/regtest-nmr-4/he-gapw-1.inp b/tests/QS/regtest-nmr-4/he-gapw-1.inp index 365f55995c..57c2504531 100644 --- a/tests/QS/regtest-nmr-4/he-gapw-1.inp +++ b/tests/QS/regtest-nmr-4/he-gapw-1.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD HE 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-nmr-4/he-gapw-no-soft-1.inp b/tests/QS/regtest-nmr-4/he-gapw-no-soft-1.inp index 807a9fb02d..7d85f3b969 100644 --- a/tests/QS/regtest-nmr-4/he-gapw-no-soft-1.inp +++ b/tests/QS/regtest-nmr-4/he-gapw-no-soft-1.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD HE 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-nmr-4/no_list-1.inp b/tests/QS/regtest-nmr-4/no_list-1.inp index 61b023ec10..94bb82aedc 100644 --- a/tests/QS/regtest-nmr-4/no_list-1.inp +++ b/tests/QS/regtest-nmr-4/no_list-1.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND O BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-4/o2-gapw-uks-1.inp b/tests/QS/regtest-nmr-4/o2-gapw-uks-1.inp index 9c399866f9..1a908d62a4 100644 --- a/tests/QS/regtest-nmr-4/o2-gapw-uks-1.inp +++ b/tests/QS/regtest-nmr-4/o2-gapw-uks-1.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.615571 diff --git a/tests/QS/regtest-nmr-5/h2o-gapw-1.inp b/tests/QS/regtest-nmr-5/h2o-gapw-1.inp index 33708366fc..96ea0bea71 100644 --- a/tests/QS/regtest-nmr-5/h2o-gapw-1.inp +++ b/tests/QS/regtest-nmr-5/h2o-gapw-1.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H 0.768381 -0.476437 -0.000000 diff --git a/tests/QS/regtest-nmr-5/h2o-gapw-2.inp b/tests/QS/regtest-nmr-5/h2o-gapw-2.inp index f797415ad2..b36b5bf4f1 100644 --- a/tests/QS/regtest-nmr-5/h2o-gapw-2.inp +++ b/tests/QS/regtest-nmr-5/h2o-gapw-2.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H 0.768381 -0.476437 -0.000000 diff --git a/tests/QS/regtest-nmr-5/h2o-gapw-3.inp b/tests/QS/regtest-nmr-5/h2o-gapw-3.inp index 5702d20361..e9b7b226b4 100644 --- a/tests/QS/regtest-nmr-5/h2o-gapw-3.inp +++ b/tests/QS/regtest-nmr-5/h2o-gapw-3.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD H 0.768381 -0.476437 -0.000000 diff --git a/tests/QS/regtest-nmr-5/o2-gapw-uks-1.inp b/tests/QS/regtest-nmr-5/o2-gapw-uks-1.inp index aa5f5fae17..a0145b9833 100644 --- a/tests/QS/regtest-nmr-5/o2-gapw-uks-1.inp +++ b/tests/QS/regtest-nmr-5/o2-gapw-uks-1.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.615571 diff --git a/tests/QS/regtest-nmr-5/o2-gapw-uks-2.inp b/tests/QS/regtest-nmr-5/o2-gapw-uks-2.inp index 32a170f918..15a5f162e5 100644 --- a/tests/QS/regtest-nmr-5/o2-gapw-uks-2.inp +++ b/tests/QS/regtest-nmr-5/o2-gapw-uks-2.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.615571 diff --git a/tests/QS/regtest-nmr-5/o2-gapw-uks-3.inp b/tests/QS/regtest-nmr-5/o2-gapw-uks-3.inp index 15c7a15df7..df545f42f8 100644 --- a/tests/QS/regtest-nmr-5/o2-gapw-uks-3.inp +++ b/tests/QS/regtest-nmr-5/o2-gapw-uks-3.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.615571 diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp b/tests/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp index 6e1b332f1b..e85d8b3412 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-1-distributed.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C -0.000367 0.000000 0.000481 diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp b/tests/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp index 8c012c731c..3569f913d2 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-1-replicated.inp @@ -49,7 +49,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C -0.000367 0.000000 0.000481 diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-1.inp b/tests/QS/regtest-nmr-6/ch4-gapw-1.inp index d65cc361c5..5584265e97 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-1.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-1.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C -0.000367 0.000000 0.000481 diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-2.inp b/tests/QS/regtest-nmr-6/ch4-gapw-2.inp index 7aa68300da..795d15fdc3 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-2.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-2.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C -0.000367 0.000000 0.000481 diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-3.inp b/tests/QS/regtest-nmr-6/ch4-gapw-3.inp index 5578151eca..63ce660040 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-3.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-3.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C -0.000367 0.000000 0.000481 diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-4.inp b/tests/QS/regtest-nmr-6/ch4-gapw-4.inp index a20b1b482a..c9124b5539 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-4.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-4.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C -0.000367 0.000000 0.000481 diff --git a/tests/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp b/tests/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp index eade0d70de..6ba4aececc 100644 --- a/tests/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp +++ b/tests/QS/regtest-nmr-6/ch4-gapw-gpw-1.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD C -0.000367 0.000000 0.000481 diff --git a/tests/QS/regtest-nmr-6/h2-gapw-1.inp b/tests/QS/regtest-nmr-6/h2-gapw-1.inp index c137b0ccba..49468210c1 100644 --- a/tests/QS/regtest-nmr-6/h2-gapw-1.inp +++ b/tests/QS/regtest-nmr-6/h2-gapw-1.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND H LEBEDEV_GRID 10 diff --git a/tests/QS/regtest-nmr-6/no-gapw-1-distributed.inp b/tests/QS/regtest-nmr-6/no-gapw-1-distributed.inp index 71082fdaaf..f192f7b542 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-1-distributed.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-1-distributed.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND O BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/no-gapw-1-replicated.inp b/tests/QS/regtest-nmr-6/no-gapw-1-replicated.inp index cfa63acfaa..c7e6c2f858 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-1-replicated.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-1-replicated.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND O BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/no-gapw-1.inp b/tests/QS/regtest-nmr-6/no-gapw-1.inp index cd9c0688a9..471c61153c 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-1.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-1.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND N BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/no-gapw-2.inp b/tests/QS/regtest-nmr-6/no-gapw-2.inp index 0a76e08f8d..80511c5993 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-2.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-2.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND N BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/no-gapw-3.inp b/tests/QS/regtest-nmr-6/no-gapw-3.inp index 2fd200779d..2e57b64eec 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-3.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-3.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND N BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/no-gapw-4.inp b/tests/QS/regtest-nmr-6/no-gapw-4.inp index 9b0d2c99c9..39daa95e54 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-4.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-4.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND N BASIS_SET 3-21G* diff --git a/tests/QS/regtest-nmr-6/no-gapw-gpw-1.inp b/tests/QS/regtest-nmr-6/no-gapw-gpw-1.inp index a956705314..95b7b06a5b 100644 --- a/tests/QS/regtest-nmr-6/no-gapw-gpw-1.inp +++ b/tests/QS/regtest-nmr-6/no-gapw-gpw-1.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &KIND N BASIS_SET 6-31G* diff --git a/tests/QS/regtest-nmr-6/w2_qmmm-1.inp b/tests/QS/regtest-nmr-6/w2_qmmm-1.inp index 2f7803b7ac..518735fb63 100644 --- a/tests/QS/regtest-nmr-6/w2_qmmm-1.inp +++ b/tests/QS/regtest-nmr-6/w2_qmmm-1.inp @@ -94,7 +94,6 @@ &QMMM &CELL ABC 5 5 5 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCENTER F @@ -125,7 +124,6 @@ &SUBSYS &CELL ABC 7 7 7 - UNIT ANGSTROM &END CELL &KIND H diff --git a/tests/QS/regtest-nmr-6/w2_qmmm-2.inp b/tests/QS/regtest-nmr-6/w2_qmmm-2.inp index 7c936ce831..939e73c8ce 100644 --- a/tests/QS/regtest-nmr-6/w2_qmmm-2.inp +++ b/tests/QS/regtest-nmr-6/w2_qmmm-2.inp @@ -94,7 +94,6 @@ &QMMM &CELL ABC 5 5 5 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCENTER F @@ -125,7 +124,6 @@ &SUBSYS &CELL ABC 7 7 7 - UNIT ANGSTROM &END CELL &KIND H diff --git a/tests/QS/regtest-nmr-6/w2_qmmm-3.inp b/tests/QS/regtest-nmr-6/w2_qmmm-3.inp index 7945eb2035..165f35f5bb 100644 --- a/tests/QS/regtest-nmr-6/w2_qmmm-3.inp +++ b/tests/QS/regtest-nmr-6/w2_qmmm-3.inp @@ -95,7 +95,6 @@ &QMMM &CELL ABC 5 5 5 - UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCENTER F @@ -126,7 +125,6 @@ &SUBSYS &CELL ABC 7 7 7 - UNIT ANGSTROM &END CELL &KIND H diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp index 29e2a7f0b4..5d842bbab1 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-1.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp index 48f3ce3c90..a7fe2338d1 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-10.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp index 19be1b92eb..6439d01bb7 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-11.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp index fb5d30ab6b..38ad215a23 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-12.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp index 2b74d0f729..58ea8bdbfa 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-2.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp index 9030c0dfc5..73c8fbae8a 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-3.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp index da71e88a94..d04c52ab60 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-4.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp index 10bfdab9bc..4343abb8f6 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-5.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp index 7df30350c0..6ca95609c2 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-6.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp index 6e20378bee..37b8014361 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-7.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp index 13325488a8..00e75a972c 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-8.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp index c045af2acd..733ebd044e 100644 --- a/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp +++ b/tests/QS/regtest-nmr-uks-1/O2-UKS-NMR-9.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-nonortho/graphite-lumo.inp b/tests/QS/regtest-nonortho/graphite-lumo.inp index 401b651540..0257499b38 100644 --- a/tests/QS/regtest-nonortho/graphite-lumo.inp +++ b/tests/QS/regtest-nonortho/graphite-lumo.inp @@ -42,7 +42,6 @@ A 1.22800000 -2.12695839 0.00000000 B 1.22800000 2.12695839 0.00000000 C 0.00000000 0.00000000 6.69600000 - UNIT ANGSTROM &END CELL &COORD C 0.00000000 0.00000000 1.67400000 diff --git a/tests/QS/regtest-nonortho/graphite-stm.inp b/tests/QS/regtest-nonortho/graphite-stm.inp index 0204261177..a31eaa1f7c 100644 --- a/tests/QS/regtest-nonortho/graphite-stm.inp +++ b/tests/QS/regtest-nonortho/graphite-stm.inp @@ -42,7 +42,6 @@ A 1.22800000 -2.12695839 0.00000000 B 1.22800000 2.12695839 0.00000000 C 0.00000000 0.00000000 6.69600000 - UNIT ANGSTROM &END CELL &COORD C 0.00000000 0.00000000 1.67400000 diff --git a/tests/QS/regtest-nonortho/graphite.inp b/tests/QS/regtest-nonortho/graphite.inp index adefad6827..d9ce70587d 100644 --- a/tests/QS/regtest-nonortho/graphite.inp +++ b/tests/QS/regtest-nonortho/graphite.inp @@ -33,7 +33,6 @@ A 1.22800000 -2.12695839 0.00000000 B 1.22800000 2.12695839 0.00000000 C 0.00000000 0.00000000 6.69600000 - UNIT ANGSTROM &END CELL &COORD C 0.00000000 0.00000000 1.67400000 diff --git a/tests/QS/regtest-nonortho/graphite2.inp b/tests/QS/regtest-nonortho/graphite2.inp index 66a5a08bc1..dcfd2fe4c0 100644 --- a/tests/QS/regtest-nonortho/graphite2.inp +++ b/tests/QS/regtest-nonortho/graphite2.inp @@ -33,7 +33,6 @@ A 1.22800000 -2.12695839 0.00000000 B 1.22800000 2.12695839 0.00000000 C 0.00000000 0.00000000 6.69600000 - UNIT ANGSTROM &END CELL &COORD C 0.00000000 0.00000000 1.67400000 diff --git a/tests/QS/regtest-nonortho/graphite3.inp b/tests/QS/regtest-nonortho/graphite3.inp index 2b31939604..2d0b41d8ff 100644 --- a/tests/QS/regtest-nonortho/graphite3.inp +++ b/tests/QS/regtest-nonortho/graphite3.inp @@ -45,7 +45,6 @@ A 1.22800000 -2.12695839 0.00000000 B 1.22800000 2.12695839 0.00000000 C 0.00000000 0.00000000 6.69600000 - UNIT ANGSTROM &END CELL &COORD C 0.00000000 0.00000000 1.67400000 diff --git a/tests/QS/regtest-ot-1/Ar-14.inp b/tests/QS/regtest-ot-1/Ar-14.inp index c6b0673582..eb7dc075c9 100644 --- a/tests/QS/regtest-ot-1/Ar-14.inp +++ b/tests/QS/regtest-ot-1/Ar-14.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-1/Ar-15.inp b/tests/QS/regtest-ot-1/Ar-15.inp index 71b90ee290..6c5545e715 100644 --- a/tests/QS/regtest-ot-1/Ar-15.inp +++ b/tests/QS/regtest-ot-1/Ar-15.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-1/Ar-16.inp b/tests/QS/regtest-ot-1/Ar-16.inp index c6b0673582..eb7dc075c9 100644 --- a/tests/QS/regtest-ot-1/Ar-16.inp +++ b/tests/QS/regtest-ot-1/Ar-16.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-1/Ar-17.inp b/tests/QS/regtest-ot-1/Ar-17.inp index 9c50651e5e..bb2478c61e 100644 --- a/tests/QS/regtest-ot-1/Ar-17.inp +++ b/tests/QS/regtest-ot-1/Ar-17.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-1/Ar-18.inp b/tests/QS/regtest-ot-1/Ar-18.inp index c6b0673582..eb7dc075c9 100644 --- a/tests/QS/regtest-ot-1/Ar-18.inp +++ b/tests/QS/regtest-ot-1/Ar-18.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-1/Ar-19.inp b/tests/QS/regtest-ot-1/Ar-19.inp index 45fca56b13..a28fa91571 100644 --- a/tests/QS/regtest-ot-1/Ar-19.inp +++ b/tests/QS/regtest-ot-1/Ar-19.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-1/Ar-20.inp b/tests/QS/regtest-ot-1/Ar-20.inp index c6b0673582..eb7dc075c9 100644 --- a/tests/QS/regtest-ot-1/Ar-20.inp +++ b/tests/QS/regtest-ot-1/Ar-20.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-1/Ar-21.inp b/tests/QS/regtest-ot-1/Ar-21.inp index d78161912a..f1748abfc6 100644 --- a/tests/QS/regtest-ot-1/Ar-21.inp +++ b/tests/QS/regtest-ot-1/Ar-21.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 4.0 5.0 6.0 - UNIT ANGSTROM &END CELL &COORD Ar 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-1/H2-1.inp b/tests/QS/regtest-ot-1/H2-1.inp index 97fca110b3..97f76dce28 100644 --- a/tests/QS/regtest-ot-1/H2-1.inp +++ b/tests/QS/regtest-ot-1/H2-1.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-1/H2-2.inp b/tests/QS/regtest-ot-1/H2-2.inp index 0b0b5d3efa..e749b7093f 100644 --- a/tests/QS/regtest-ot-1/H2-2.inp +++ b/tests/QS/regtest-ot-1/H2-2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-1/H2-3.inp b/tests/QS/regtest-ot-1/H2-3.inp index bb134dadff..265df1cdf3 100644 --- a/tests/QS/regtest-ot-1/H2-3.inp +++ b/tests/QS/regtest-ot-1/H2-3.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-1/H2O-10.inp b/tests/QS/regtest-ot-1/H2O-10.inp index 280415ebe1..af4dda44b3 100644 --- a/tests/QS/regtest-ot-1/H2O-10.inp +++ b/tests/QS/regtest-ot-1/H2O-10.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-7.inp b/tests/QS/regtest-ot-1/H2O-7.inp index 428a6602b1..4da7d508f8 100644 --- a/tests/QS/regtest-ot-1/H2O-7.inp +++ b/tests/QS/regtest-ot-1/H2O-7.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-8.inp b/tests/QS/regtest-ot-1/H2O-8.inp index c5d5db896c..bda4823e88 100644 --- a/tests/QS/regtest-ot-1/H2O-8.inp +++ b/tests/QS/regtest-ot-1/H2O-8.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-9.inp b/tests/QS/regtest-ot-1/H2O-9.inp index 1592095135..8b27c74e57 100644 --- a/tests/QS/regtest-ot-1/H2O-9.inp +++ b/tests/QS/regtest-ot-1/H2O-9.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-1.inp b/tests/QS/regtest-ot-1/H2O-OT-1.inp index 46429386c2..5545eaf00c 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-1.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-1.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-2.inp b/tests/QS/regtest-ot-1/H2O-OT-2.inp index f55ac74dee..78efdf8270 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-2.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-2.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-3.inp b/tests/QS/regtest-ot-1/H2O-OT-3.inp index b33a959d88..c3693ae56b 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-3.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-3.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-4.inp b/tests/QS/regtest-ot-1/H2O-OT-4.inp index d770054035..52304031dd 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-4.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-4.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-5.inp b/tests/QS/regtest-ot-1/H2O-OT-5.inp index 640e0ab3d9..e442fd09e9 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-5.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-5.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp index e769f89b70..2b0466d634 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-1.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp index 44c019db21..39583f8cd8 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp index 6d151fe76f..670227d722 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-3.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp index 6fbd0601a5..457f719927 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-4.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp index cb473e0e14..dd7936d1d1 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-5.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp b/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp index fdf340cfab..2e9f6919d9 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-ASPC-6.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-VIB-MS-INT-1.inp b/tests/QS/regtest-ot-1/H2O-VIB-MS-INT-1.inp index 23499ad854..c91fcfb713 100644 --- a/tests/QS/regtest-ot-1/H2O-VIB-MS-INT-1.inp +++ b/tests/QS/regtest-ot-1/H2O-VIB-MS-INT-1.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-VIB-MS-INT-2.inp b/tests/QS/regtest-ot-1/H2O-VIB-MS-INT-2.inp index 23499ad854..c91fcfb713 100644 --- a/tests/QS/regtest-ot-1/H2O-VIB-MS-INT-2.inp +++ b/tests/QS/regtest-ot-1/H2O-VIB-MS-INT-2.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O-bs_input.inp b/tests/QS/regtest-ot-1/H2O-bs_input.inp index 69619cccf9..12d70994e8 100644 --- a/tests/QS/regtest-ot-1/H2O-bs_input.inp +++ b/tests/QS/regtest-ot-1/H2O-bs_input.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/H2O.inp b/tests/QS/regtest-ot-1/H2O.inp index 4027251268..006584b0b0 100644 --- a/tests/QS/regtest-ot-1/H2O.inp +++ b/tests/QS/regtest-ot-1/H2O.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-1/TEST_FILES_RESET b/tests/QS/regtest-ot-1/TEST_FILES_RESET index 6e6f50903b..c507906b52 100644 --- a/tests/QS/regtest-ot-1/TEST_FILES_RESET +++ b/tests/QS/regtest-ot-1/TEST_FILES_RESET @@ -486,3 +486,5 @@ H2O-OT-ASPC-6.inp # numerics H2-2.inp H2-3.inp +# numerics +vib-int-mixed.inp diff --git a/tests/QS/regtest-ot-1/dip-mixed.inp b/tests/QS/regtest-ot-1/dip-mixed.inp index ea1be26740..a9a7e4bc36 100644 --- a/tests/QS/regtest-ot-1/dip-mixed.inp +++ b/tests/QS/regtest-ot-1/dip-mixed.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O -0.0005010000 1.5173980000 0.0000000000 diff --git a/tests/QS/regtest-ot-1/vib-int-mixed.inp b/tests/QS/regtest-ot-1/vib-int-mixed.inp index e5f05453a4..f97a9305a0 100644 --- a/tests/QS/regtest-ot-1/vib-int-mixed.inp +++ b/tests/QS/regtest-ot-1/vib-int-mixed.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O -0.0005010000 1.5173980000 0.0000000000 diff --git a/tests/QS/regtest-ot-1/vib-mixed.inp b/tests/QS/regtest-ot-1/vib-mixed.inp index 50bb19da59..1284c4815f 100644 --- a/tests/QS/regtest-ot-1/vib-mixed.inp +++ b/tests/QS/regtest-ot-1/vib-mixed.inp @@ -14,7 +14,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O -0.0005010000 1.5173980000 0.0000000000 diff --git a/tests/QS/regtest-ot-2/Al_fermi.inp b/tests/QS/regtest-ot-2/Al_fermi.inp index 0fc56ae276..83cc0fbbd6 100644 --- a/tests/QS/regtest-ot-2/Al_fermi.inp +++ b/tests/QS/regtest-ot-2/Al_fermi.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD Al -0.4201082476 -0.4201082770 -0.4201082658 diff --git a/tests/QS/regtest-ot-2/C-sic-1.inp b/tests/QS/regtest-ot-2/C-sic-1.inp index 61a4d953b6..75d77d3e51 100644 --- a/tests/QS/regtest-ot-2/C-sic-1.inp +++ b/tests/QS/regtest-ot-2/C-sic-1.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-2/C-sic-2.inp b/tests/QS/regtest-ot-2/C-sic-2.inp index 7a06c81c3c..c2980dd6df 100644 --- a/tests/QS/regtest-ot-2/C-sic-2.inp +++ b/tests/QS/regtest-ot-2/C-sic-2.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-2/C_fermi.inp b/tests/QS/regtest-ot-2/C_fermi.inp index 57c1dcf11b..1e24a394a9 100644 --- a/tests/QS/regtest-ot-2/C_fermi.inp +++ b/tests/QS/regtest-ot-2/C_fermi.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-2/C_ot.inp b/tests/QS/regtest-ot-2/C_ot.inp index 1fbc589242..88a5dabcf2 100644 --- a/tests/QS/regtest-ot-2/C_ot.inp +++ b/tests/QS/regtest-ot-2/C_ot.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-ot-2/H-1.inp b/tests/QS/regtest-ot-2/H-1.inp index 37f19fe34d..8e05323d51 100644 --- a/tests/QS/regtest-ot-2/H-1.inp +++ b/tests/QS/regtest-ot-2/H-1.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.0000 0.0000 diff --git a/tests/QS/regtest-ot-2/H-2.inp b/tests/QS/regtest-ot-2/H-2.inp index aecde23d0b..53bff24e62 100644 --- a/tests/QS/regtest-ot-2/H-2.inp +++ b/tests/QS/regtest-ot-2/H-2.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.0000 0.0000 diff --git a/tests/QS/regtest-ot-2/H2O-1.inp b/tests/QS/regtest-ot-2/H2O-1.inp index 2db509964e..8909c29cc3 100644 --- a/tests/QS/regtest-ot-2/H2O-1.inp +++ b/tests/QS/regtest-ot-2/H2O-1.inp @@ -23,7 +23,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-2/H2O-dist-1.inp b/tests/QS/regtest-ot-2/H2O-dist-1.inp index e8ced9b4cb..84f1ab8a8d 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-1.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-1.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 7.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-2/H2O-dist-2.inp b/tests/QS/regtest-ot-2/H2O-dist-2.inp index 5591bbd13d..e16a484669 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-2.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-2.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 7.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 H2O diff --git a/tests/QS/regtest-ot-2/H2O-dist-3.inp b/tests/QS/regtest-ot-2/H2O-dist-3.inp index 5958419538..c85a7fd821 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-3.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-3.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 7.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 H2O diff --git a/tests/QS/regtest-ot-2/H2O-dist-4.inp b/tests/QS/regtest-ot-2/H2O-dist-4.inp index 0e5854ed0c..ab3d23f3ae 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-4.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-4.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 7.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 H2O diff --git a/tests/QS/regtest-ot-2/H2O-dist-5.inp b/tests/QS/regtest-ot-2/H2O-dist-5.inp index e27873f7e7..41c22c4285 100644 --- a/tests/QS/regtest-ot-2/H2O-dist-5.inp +++ b/tests/QS/regtest-ot-2/H2O-dist-5.inp @@ -25,7 +25,6 @@ &SUBSYS &CELL ABC 7.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp b/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp index f50aa33d39..c549a18bc2 100644 --- a/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp +++ b/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp b/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp index 7dccce5050..2ef1b776d2 100644 --- a/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp +++ b/tests/QS/regtest-ot-2/H2O-sic-ad-2.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-2/H2O.inp b/tests/QS/regtest-ot-2/H2O.inp index 2ab843dddc..809355fa9b 100644 --- a/tests/QS/regtest-ot-2/H2O.inp +++ b/tests/QS/regtest-ot-2/H2O.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot-2/H2_trip.inp b/tests/QS/regtest-ot-2/H2_trip.inp index 92b1921382..13180be7f0 100644 --- a/tests/QS/regtest-ot-2/H2_trip.inp +++ b/tests/QS/regtest-ot-2/H2_trip.inp @@ -30,7 +30,6 @@ &END DFT &SUBSYS &CELL - UNIT ANGSTROM ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-ot-2/N3-1.inp b/tests/QS/regtest-ot-2/N3-1.inp index 30bb53a859..b614df74a7 100644 --- a/tests/QS/regtest-ot-2/N3-1.inp +++ b/tests/QS/regtest-ot-2/N3-1.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-10.inp b/tests/QS/regtest-ot-2/N3-10.inp index 50302a9092..4d8978a6f5 100644 --- a/tests/QS/regtest-ot-2/N3-10.inp +++ b/tests/QS/regtest-ot-2/N3-10.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-2.inp b/tests/QS/regtest-ot-2/N3-2.inp index 720bbfdb86..3df247f518 100644 --- a/tests/QS/regtest-ot-2/N3-2.inp +++ b/tests/QS/regtest-ot-2/N3-2.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-3.inp b/tests/QS/regtest-ot-2/N3-3.inp index 4efa07e860..645cc4270e 100644 --- a/tests/QS/regtest-ot-2/N3-3.inp +++ b/tests/QS/regtest-ot-2/N3-3.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-4.inp b/tests/QS/regtest-ot-2/N3-4.inp index 96f013d2d0..5752231706 100644 --- a/tests/QS/regtest-ot-2/N3-4.inp +++ b/tests/QS/regtest-ot-2/N3-4.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-5.inp b/tests/QS/regtest-ot-2/N3-5.inp index 81bff07b1c..4e460113fc 100644 --- a/tests/QS/regtest-ot-2/N3-5.inp +++ b/tests/QS/regtest-ot-2/N3-5.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-6.inp b/tests/QS/regtest-ot-2/N3-6.inp index 80161d1451..6fca3373a1 100644 --- a/tests/QS/regtest-ot-2/N3-6.inp +++ b/tests/QS/regtest-ot-2/N3-6.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-7.inp b/tests/QS/regtest-ot-2/N3-7.inp index cbdc5255c2..74298d0b39 100644 --- a/tests/QS/regtest-ot-2/N3-7.inp +++ b/tests/QS/regtest-ot-2/N3-7.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-8.inp b/tests/QS/regtest-ot-2/N3-8.inp index 826607a58d..77997737c2 100644 --- a/tests/QS/regtest-ot-2/N3-8.inp +++ b/tests/QS/regtest-ot-2/N3-8.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-2/N3-9.inp b/tests/QS/regtest-ot-2/N3-9.inp index 5eca878898..60e971afbb 100644 --- a/tests/QS/regtest-ot-2/N3-9.inp +++ b/tests/QS/regtest-ot-2/N3-9.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 8.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD N 0.0 0.0 0.0 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp index 2ba103cef0..073c04779c 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_chol_1.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp index 39d28ff1cd..d7f318a2da 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_chol_diis_1.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp index ccc126993c..6002b07ab6 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_1.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp index ae519e38ae..0b6b9412cb 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_lwdn_diis_1.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_1.inp index 4bb635019d..48d70fa968 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_1.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_10.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_10.inp index be27a05407..f980cb8574 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_10.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_10.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_11.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_11.inp index c0ba9d0559..6c44adef53 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_11.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_11.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_12.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_12.inp index 5c685f7ec8..b7e736db9d 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_12.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_12.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_2.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_2.inp index a0888e0c47..f38e5fc3b8 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_2.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_2.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_3.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_3.inp index 7814464a2c..10ec3639b5 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_3.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_3.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_4.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_4.inp index 1b5475ad29..3a2dbfce43 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_4.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_4.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_5.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_5.inp index b0d4c30936..46836c0f48 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_5.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_5.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_6.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_6.inp index a271c8c03f..3cbdbd47a4 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_6.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_6.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_7.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_7.inp index 08b25ef006..51edb72102 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_7.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_7.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_8.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_8.inp index 0a80d316cb..3ed072d16f 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_8.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_8.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_9.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_9.inp index 31da0cb4c6..df69d07851 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_precond_9.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_precond_9.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/h2o_ot_sparse_kinetic_1.inp b/tests/QS/regtest-ot-refine-2/h2o_ot_sparse_kinetic_1.inp index e82a18094a..dd5092bdf0 100644 --- a/tests/QS/regtest-ot-refine-2/h2o_ot_sparse_kinetic_1.inp +++ b/tests/QS/regtest-ot-refine-2/h2o_ot_sparse_kinetic_1.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_1.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_1.inp index 2309f4a971..75138a0bb6 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_1.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_1.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_10.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_10.inp index 7df7be45ef..3a67421000 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_10.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_10.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_11.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_11.inp index d62408a4db..98b33a217f 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_11.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_11.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_12.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_12.inp index 21af548369..4ef47a9f9c 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_12.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_12.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_2.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_2.inp index e870e6ebb9..e735b2185c 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_2.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_2.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_3.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_3.inp index 7d90232222..ad35b5a59c 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_3.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_3.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_4.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_4.inp index 3239cd8c18..5b55a3a666 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_4.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_4.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_5.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_5.inp index 2ec9919ede..f2c8636de0 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_5.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_5.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_6.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_6.inp index 86ff50e456..d7048cdf94 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_6.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_6.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_7.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_7.inp index ff49737172..9c1b351322 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_7.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_7.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_8.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_8.inp index 31fa21e450..83759fda9e 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_8.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_8.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/no_ot_precond_9.inp b/tests/QS/regtest-ot-refine-2/no_ot_precond_9.inp index fcf792b9f9..9a847f860f 100644 --- a/tests/QS/regtest-ot-refine-2/no_ot_precond_9.inp +++ b/tests/QS/regtest-ot-refine-2/no_ot_precond_9.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.542338 diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp index 7d5b1663b8..2c69ae7ace 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_chol_1.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp index 707907a80c..f62d9f5c9a 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_chol_diis_1.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp index 4943a2d4be..159ea7922f 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_1.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp index 834fe45d19..b1f4b798cf 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_lwdn_diis_1.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine-2/o2_ot_sparse_kinetic_1.inp b/tests/QS/regtest-ot-refine-2/o2_ot_sparse_kinetic_1.inp index 1bfd76c9c6..5446d36e05 100644 --- a/tests/QS/regtest-ot-refine-2/o2_ot_sparse_kinetic_1.inp +++ b/tests/QS/regtest-ot-refine-2/o2_ot_sparse_kinetic_1.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp index 65ebc6aa5f..00af598212 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_lwdn_on_the_fly_l1.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp index 0994c011ef..37fa329a4e 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_poly_on_the_fly_l1.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp index 7d41147d92..504d6d4820 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_refine_3.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp b/tests/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp index 303fc8619e..13c484be53 100644 --- a/tests/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp +++ b/tests/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp b/tests/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp index f37d47c0b0..be16dcd4a5 100644 --- a/tests/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp +++ b/tests/QS/regtest-ot-refine-3/o2_ot_lwdn_on_the_fly_l1.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp b/tests/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp index f37d47c0b0..be16dcd4a5 100644 --- a/tests/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp +++ b/tests/QS/regtest-ot-refine-3/o2_ot_poly_on_the_fly_l1.inp @@ -30,7 +30,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine-3/o2_ot_refine_3.inp b/tests/QS/regtest-ot-refine-3/o2_ot_refine_3.inp index 5b39016c61..c3adcd8821 100644 --- a/tests/QS/regtest-ot-refine-3/o2_ot_refine_3.inp +++ b/tests/QS/regtest-ot-refine-3/o2_ot_refine_3.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine-3/o2_ot_refine_4.inp b/tests/QS/regtest-ot-refine-3/o2_ot_refine_4.inp index 5391539d11..f21c3cf9cd 100644 --- a/tests/QS/regtest-ot-refine-3/o2_ot_refine_4.inp +++ b/tests/QS/regtest-ot-refine-3/o2_ot_refine_4.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 4.00 4.00 4.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp b/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp index 2b74ada7ce..895c7ca568 100644 --- a/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp +++ b/tests/QS/regtest-ot-refine/ethylene_l1_loc.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD C 0.000000 0.000000 0.665040 diff --git a/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp b/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp index eb3de211a0..377c7a6c1f 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_1.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp b/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp index 5ac443d1a0..54f41cc309 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_2.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp b/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp index 5846adb8f0..ba212717dc 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_1.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp b/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp index bac78059b7..7950c2caa6 100644 --- a/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp +++ b/tests/QS/regtest-ot-refine/h2o_ot_refine_diis_2.inp @@ -26,7 +26,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp b/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp index 52a4b6010a..336ac71356 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_1.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp b/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp index d8ff86bdca..e03ce640c2 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_2.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp b/tests/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp index 8b9b63732d..41c5cbc148 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_diis_1.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp b/tests/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp index 3cc5564949..be4743aa3f 100644 --- a/tests/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp +++ b/tests/QS/regtest-ot-refine/o2_ot_refine_diis_2.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 8.00 8.00 8.00 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.608000 diff --git a/tests/QS/regtest-ot/C2H4-init.inp b/tests/QS/regtest-ot/C2H4-init.inp index 6ff7178a37..5632808da6 100644 --- a/tests/QS/regtest-ot/C2H4-init.inp +++ b/tests/QS/regtest-ot/C2H4-init.inp @@ -24,7 +24,6 @@ &SUBSYS &CELL ABC 6.0 6.0 8.0 - UNIT ANGSTROM &END CELL &COORD C -0.2558206925 -0.0439868417 0.6850619693 diff --git a/tests/QS/regtest-ot/C2H4.inp b/tests/QS/regtest-ot/C2H4.inp index 837c68fe02..d9dafb12c1 100644 --- a/tests/QS/regtest-ot/C2H4.inp +++ b/tests/QS/regtest-ot/C2H4.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 6.0 6.0 8.0 - UNIT ANGSTROM &END CELL &COORD C -0.2558206925 -0.0439868417 0.6850619693 diff --git a/tests/QS/regtest-ot/H2-BECKE-MD.inp b/tests/QS/regtest-ot/H2-BECKE-MD.inp index 5c3390e68b..199de05749 100644 --- a/tests/QS/regtest-ot/H2-BECKE-MD.inp +++ b/tests/QS/regtest-ot/H2-BECKE-MD.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 3.00 3.0 3.0 - UNIT ANGSTROM &END CELL &COORD H -3.0000065198 0.0 0.0 diff --git a/tests/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp b/tests/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp index e8edede320..a9b038e013 100644 --- a/tests/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp +++ b/tests/QS/regtest-ot/H2-diffBECKE-ET_coupling.inp @@ -53,7 +53,6 @@ &SUBSYS &CELL ABC 3.00 3.0 3.0 - UNIT ANGSTROM &END CELL &COORD H -3.0000065198 0.0 0.0 diff --git a/tests/QS/regtest-ot/H2O-geo-ot-evals.inp b/tests/QS/regtest-ot/H2O-geo-ot-evals.inp index 119bc31e1d..688dc00f7c 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-evals.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-evals.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot/H2O-geo-ot-mols.inp b/tests/QS/regtest-ot/H2O-geo-ot-mols.inp index b787482285..a2d6b240bc 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-mols.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-mols.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 12.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 H2O diff --git a/tests/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp b/tests/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp index e7b06c23d4..00ce14f998 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp b/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp index 0fa2366555..075a185042 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot/H2O-geo-pdos.inp b/tests/QS/regtest-ot/H2O-geo-pdos.inp index 52d6a3bb50..f9e9f0cfe5 100644 --- a/tests/QS/regtest-ot/H2O-geo-pdos.inp +++ b/tests/QS/regtest-ot/H2O-geo-pdos.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp b/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp index 29dc79e61e..3fd04c2fdb 100644 --- a/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp +++ b/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 -0.065587 diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp b/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp index d63987944b..a411f9f8f7 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint-2.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 4.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp b/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp index f2b67aba9e..e21b6e89cd 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint-3.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 8.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 6.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp b/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp index e97e3f36b2..56a107a257 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint-4.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 4.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/He2_ddapc_constraint.inp b/tests/QS/regtest-ot/He2_ddapc_constraint.inp index 84239232f4..b0b0d7b72e 100644 --- a/tests/QS/regtest-ot/He2_ddapc_constraint.inp +++ b/tests/QS/regtest-ot/He2_ddapc_constraint.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 4.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/He2_lumos.inp b/tests/QS/regtest-ot/He2_lumos.inp index e62cc8c8ba..24513e7a2f 100644 --- a/tests/QS/regtest-ot/He2_lumos.inp +++ b/tests/QS/regtest-ot/He2_lumos.inp @@ -33,7 +33,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 4.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/He2_none.inp b/tests/QS/regtest-ot/He2_none.inp index 090479a7e1..e308376648 100644 --- a/tests/QS/regtest-ot/He2_none.inp +++ b/tests/QS/regtest-ot/He2_none.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 4.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/He2_none_full_all.inp b/tests/QS/regtest-ot/He2_none_full_all.inp index a84ef850a2..29ef51dd84 100644 --- a/tests/QS/regtest-ot/He2_none_full_all.inp +++ b/tests/QS/regtest-ot/He2_none_full_all.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 4.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/He2_none_full_inverse.inp b/tests/QS/regtest-ot/He2_none_full_inverse.inp index 700b1813f1..90e5a03b2a 100644 --- a/tests/QS/regtest-ot/He2_none_full_inverse.inp +++ b/tests/QS/regtest-ot/He2_none_full_inverse.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 4.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/He2_none_full_single.inp b/tests/QS/regtest-ot/He2_none_full_single.inp index 6f66d2d696..26fb8b026a 100644 --- a/tests/QS/regtest-ot/He2_none_full_single.inp +++ b/tests/QS/regtest-ot/He2_none_full_single.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 6.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD He 4.0 2.0 2.0 diff --git a/tests/QS/regtest-ot/sic_ddapc_rt.inp b/tests/QS/regtest-ot/sic_ddapc_rt.inp index 8acefdd4bf..d8d592a664 100644 --- a/tests/QS/regtest-ot/sic_ddapc_rt.inp +++ b/tests/QS/regtest-ot/sic_ddapc_rt.inp @@ -39,7 +39,6 @@ &SUBSYS &CELL ABC 4.0 4.0 6.0 - UNIT ANGSTROM &END CELL &COORD C -0.2558206925 -0.0439868417 0.6850619693 diff --git a/tests/QS/regtest-ot/sic_energy.inp b/tests/QS/regtest-ot/sic_energy.inp index 9a12690993..a07c8fbb64 100644 --- a/tests/QS/regtest-ot/sic_energy.inp +++ b/tests/QS/regtest-ot/sic_energy.inp @@ -49,7 +49,6 @@ &CELL ABC 5.0 5.0 5.0 - UNIT ANGSTROM &END CELL &COORD O 3.0713602979 -1.3157858681 2.4419803831 diff --git a/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp b/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp index 073fe7e5a4..00c006f691 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-plus_u/H2O-rks-diag.inp b/tests/QS/regtest-plus_u/H2O-rks-diag.inp index 6332f08acd..391a0f16b6 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-diag.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-diag.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp b/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp index 9deeec00bb..f1d46c9b97 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-plus_u/H2O-rks-otcg.inp b/tests/QS/regtest-plus_u/H2O-rks-otcg.inp index 5759eb2d80..c4a0cb64e3 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-otcg.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-otcg.inp @@ -59,7 +59,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp b/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp index 52891aa31f..285db0136d 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp @@ -61,7 +61,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-plus_u/H2O-uks-diag.inp b/tests/QS/regtest-plus_u/H2O-uks-diag.inp index 723498d288..80b23f0f63 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-diag.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-diag.inp @@ -61,7 +61,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp b/tests/QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp index 0cee0c1e15..2fe0932318 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-otcg-mulliken.inp @@ -61,7 +61,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-plus_u/H2O-uks-otcg.inp b/tests/QS/regtest-plus_u/H2O-uks-otcg.inp index de96e16ec7..12117abfec 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-otcg.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-otcg.inp @@ -61,7 +61,6 @@ &SUBSYS &CELL ABC 4.0 4.0 4.0 - UNIT ANGSTROM &END CELL &COORD O 0.000 0.000 -0.111 diff --git a/tests/QS/regtest-stress/LiH-stress-lda-rks.inp b/tests/QS/regtest-stress/LiH-stress-lda-rks.inp index 8cf791bbf4..5080280a16 100644 --- a/tests/QS/regtest-stress/LiH-stress-lda-rks.inp +++ b/tests/QS/regtest-stress/LiH-stress-lda-rks.inp @@ -62,9 +62,9 @@ &SUBSYS &CELL ABC 4.77556 4.77556 4.77556 - UNIT SCALED_ANGSTROM &END CELL &COORD + SCALED Li 0.000 0.000 0.000 Li 0.500 0.500 0.000 Li 0.500 0.000 0.500 diff --git a/tests/QS/regtest-stress/LiH-stress-lda-uks.inp b/tests/QS/regtest-stress/LiH-stress-lda-uks.inp index 5994e1e62e..9fa6c5aae7 100644 --- a/tests/QS/regtest-stress/LiH-stress-lda-uks.inp +++ b/tests/QS/regtest-stress/LiH-stress-lda-uks.inp @@ -61,9 +61,9 @@ &SUBSYS &CELL ABC 5.9786 5.9786 5.9786 - UNIT SCALED_ANGSTROM &END CELL &COORD + SCALED Li 0.000 0.000 0.000 Li 0.500 0.500 0.000 Li 0.500 0.000 0.500 diff --git a/tests/QS/regtest-stress/LiH-stress-pbe-rks.inp b/tests/QS/regtest-stress/LiH-stress-pbe-rks.inp index 95aaea384f..284291c3c3 100644 --- a/tests/QS/regtest-stress/LiH-stress-pbe-rks.inp +++ b/tests/QS/regtest-stress/LiH-stress-pbe-rks.inp @@ -59,9 +59,9 @@ &SUBSYS &CELL ABC 4.796302 4.796302 4.796302 - UNIT SCALED_ANGSTROM &END CELL &COORD + SCALED Li 0.000 0.000 0.000 Li 0.500 0.500 0.000 Li 0.500 0.000 0.500 diff --git a/tests/QS/regtest-stress/LiH-stress-pbe-uks.inp b/tests/QS/regtest-stress/LiH-stress-pbe-uks.inp index eb8ecbcec0..0edb4bbc0b 100644 --- a/tests/QS/regtest-stress/LiH-stress-pbe-uks.inp +++ b/tests/QS/regtest-stress/LiH-stress-pbe-uks.inp @@ -61,9 +61,9 @@ &SUBSYS &CELL ABC 6.187 6.187 6.187 - UNIT SCALED_ANGSTROM &END CELL &COORD + SCALED Li 0.000 0.000 0.000 Li 0.500 0.500 0.000 Li 0.500 0.000 0.500 diff --git a/tests/QS/regtest-sym/G_C1.inp b/tests/QS/regtest-sym/G_C1.inp index 05cde493c2..3ad4d14fee 100644 --- a/tests/QS/regtest-sym/G_C1.inp +++ b/tests/QS/regtest-sym/G_C1.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C2.inp b/tests/QS/regtest-sym/G_C2.inp index 2f6267dacd..f671dc6e4e 100644 --- a/tests/QS/regtest-sym/G_C2.inp +++ b/tests/QS/regtest-sym/G_C2.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C2h.inp b/tests/QS/regtest-sym/G_C2h.inp index 4d8738c8de..a7ee09e046 100644 --- a/tests/QS/regtest-sym/G_C2h.inp +++ b/tests/QS/regtest-sym/G_C2h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C2v.inp b/tests/QS/regtest-sym/G_C2v.inp index 813342836a..d7fb8dbee6 100644 --- a/tests/QS/regtest-sym/G_C2v.inp +++ b/tests/QS/regtest-sym/G_C2v.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C3.inp b/tests/QS/regtest-sym/G_C3.inp index e52402947b..bc1aebd369 100644 --- a/tests/QS/regtest-sym/G_C3.inp +++ b/tests/QS/regtest-sym/G_C3.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C3h.inp b/tests/QS/regtest-sym/G_C3h.inp index 8ebe073751..fb1ec4d96b 100644 --- a/tests/QS/regtest-sym/G_C3h.inp +++ b/tests/QS/regtest-sym/G_C3h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C3v.inp b/tests/QS/regtest-sym/G_C3v.inp index 6a3723b90d..4472556b32 100644 --- a/tests/QS/regtest-sym/G_C3v.inp +++ b/tests/QS/regtest-sym/G_C3v.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C4.inp b/tests/QS/regtest-sym/G_C4.inp index 5dbdd2bbc4..11b46311c1 100644 --- a/tests/QS/regtest-sym/G_C4.inp +++ b/tests/QS/regtest-sym/G_C4.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C4h.inp b/tests/QS/regtest-sym/G_C4h.inp index c4cbf95019..240ff8c74e 100644 --- a/tests/QS/regtest-sym/G_C4h.inp +++ b/tests/QS/regtest-sym/G_C4h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C4v.inp b/tests/QS/regtest-sym/G_C4v.inp index 4f8ddcc874..96e62a8714 100644 --- a/tests/QS/regtest-sym/G_C4v.inp +++ b/tests/QS/regtest-sym/G_C4v.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C5.inp b/tests/QS/regtest-sym/G_C5.inp index ef44b2daaf..fd3d79f559 100644 --- a/tests/QS/regtest-sym/G_C5.inp +++ b/tests/QS/regtest-sym/G_C5.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C5h.inp b/tests/QS/regtest-sym/G_C5h.inp index 4d77e59a44..c5254f2a53 100644 --- a/tests/QS/regtest-sym/G_C5h.inp +++ b/tests/QS/regtest-sym/G_C5h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C5v.inp b/tests/QS/regtest-sym/G_C5v.inp index a732bae4c6..0f8adde820 100644 --- a/tests/QS/regtest-sym/G_C5v.inp +++ b/tests/QS/regtest-sym/G_C5v.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C6.inp b/tests/QS/regtest-sym/G_C6.inp index ccabad7cc9..967317730b 100644 --- a/tests/QS/regtest-sym/G_C6.inp +++ b/tests/QS/regtest-sym/G_C6.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C6h.inp b/tests/QS/regtest-sym/G_C6h.inp index 2ed8fa078d..810b2aeafa 100644 --- a/tests/QS/regtest-sym/G_C6h.inp +++ b/tests/QS/regtest-sym/G_C6h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C6v.inp b/tests/QS/regtest-sym/G_C6v.inp index 283e5dd866..6a953659f7 100644 --- a/tests/QS/regtest-sym/G_C6v.inp +++ b/tests/QS/regtest-sym/G_C6v.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C7.inp b/tests/QS/regtest-sym/G_C7.inp index c7fe74ad4b..535115d5c8 100644 --- a/tests/QS/regtest-sym/G_C7.inp +++ b/tests/QS/regtest-sym/G_C7.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C7h.inp b/tests/QS/regtest-sym/G_C7h.inp index b6f91c4693..24f0a61eac 100644 --- a/tests/QS/regtest-sym/G_C7h.inp +++ b/tests/QS/regtest-sym/G_C7h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C7v.inp b/tests/QS/regtest-sym/G_C7v.inp index 7d9653d2f2..d96b8c7168 100644 --- a/tests/QS/regtest-sym/G_C7v.inp +++ b/tests/QS/regtest-sym/G_C7v.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C8.inp b/tests/QS/regtest-sym/G_C8.inp index 505c3faf7a..423ff94e42 100644 --- a/tests/QS/regtest-sym/G_C8.inp +++ b/tests/QS/regtest-sym/G_C8.inp @@ -14,7 +14,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C8h.inp b/tests/QS/regtest-sym/G_C8h.inp index d51b61e2fd..e8f33a3f04 100644 --- a/tests/QS/regtest-sym/G_C8h.inp +++ b/tests/QS/regtest-sym/G_C8h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_C8v.inp b/tests/QS/regtest-sym/G_C8v.inp index d16213e7a0..3161ea3a52 100644 --- a/tests/QS/regtest-sym/G_C8v.inp +++ b/tests/QS/regtest-sym/G_C8v.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Ci.inp b/tests/QS/regtest-sym/G_Ci.inp index d2e9bbdabd..36b3577b74 100644 --- a/tests/QS/regtest-sym/G_Ci.inp +++ b/tests/QS/regtest-sym/G_Ci.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Cinfv.inp b/tests/QS/regtest-sym/G_Cinfv.inp index bd593cad25..3ee5fa06eb 100644 --- a/tests/QS/regtest-sym/G_Cinfv.inp +++ b/tests/QS/regtest-sym/G_Cinfv.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Cs.inp b/tests/QS/regtest-sym/G_Cs.inp index 0b828f8e67..e74c8bcfcd 100644 --- a/tests/QS/regtest-sym/G_Cs.inp +++ b/tests/QS/regtest-sym/G_Cs.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D2.inp b/tests/QS/regtest-sym/G_D2.inp index c5d5cf7cde..54a9817dc0 100644 --- a/tests/QS/regtest-sym/G_D2.inp +++ b/tests/QS/regtest-sym/G_D2.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D2d.inp b/tests/QS/regtest-sym/G_D2d.inp index 92aa59cc6d..1c2caca245 100644 --- a/tests/QS/regtest-sym/G_D2d.inp +++ b/tests/QS/regtest-sym/G_D2d.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D2h.inp b/tests/QS/regtest-sym/G_D2h.inp index ec3d07a8c3..9394fa653a 100644 --- a/tests/QS/regtest-sym/G_D2h.inp +++ b/tests/QS/regtest-sym/G_D2h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D3.inp b/tests/QS/regtest-sym/G_D3.inp index 1479566402..aa5b65b88f 100644 --- a/tests/QS/regtest-sym/G_D3.inp +++ b/tests/QS/regtest-sym/G_D3.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D3d.inp b/tests/QS/regtest-sym/G_D3d.inp index 3eaeb508b6..0b7c61be81 100644 --- a/tests/QS/regtest-sym/G_D3d.inp +++ b/tests/QS/regtest-sym/G_D3d.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D3h.inp b/tests/QS/regtest-sym/G_D3h.inp index a4ff7d0e73..ae4fb2ed12 100644 --- a/tests/QS/regtest-sym/G_D3h.inp +++ b/tests/QS/regtest-sym/G_D3h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D4.inp b/tests/QS/regtest-sym/G_D4.inp index 2b5fc53645..67138ba5a2 100644 --- a/tests/QS/regtest-sym/G_D4.inp +++ b/tests/QS/regtest-sym/G_D4.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D4d.inp b/tests/QS/regtest-sym/G_D4d.inp index 4cbfb40b42..e8a2ae6103 100644 --- a/tests/QS/regtest-sym/G_D4d.inp +++ b/tests/QS/regtest-sym/G_D4d.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D4h.inp b/tests/QS/regtest-sym/G_D4h.inp index 8015d0c663..174f755f78 100644 --- a/tests/QS/regtest-sym/G_D4h.inp +++ b/tests/QS/regtest-sym/G_D4h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D5.inp b/tests/QS/regtest-sym/G_D5.inp index d1101f95ee..8153bc014d 100644 --- a/tests/QS/regtest-sym/G_D5.inp +++ b/tests/QS/regtest-sym/G_D5.inp @@ -14,7 +14,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D5d.inp b/tests/QS/regtest-sym/G_D5d.inp index 1cb199a63a..cf93a8b5ee 100644 --- a/tests/QS/regtest-sym/G_D5d.inp +++ b/tests/QS/regtest-sym/G_D5d.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D5h.inp b/tests/QS/regtest-sym/G_D5h.inp index 10992b8a75..b1aa2002aa 100644 --- a/tests/QS/regtest-sym/G_D5h.inp +++ b/tests/QS/regtest-sym/G_D5h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D6.inp b/tests/QS/regtest-sym/G_D6.inp index dd76724cea..eb0c54467b 100644 --- a/tests/QS/regtest-sym/G_D6.inp +++ b/tests/QS/regtest-sym/G_D6.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D6d.inp b/tests/QS/regtest-sym/G_D6d.inp index 45c2eb6e2c..3849046bee 100644 --- a/tests/QS/regtest-sym/G_D6d.inp +++ b/tests/QS/regtest-sym/G_D6d.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D6h.inp b/tests/QS/regtest-sym/G_D6h.inp index 92703dad77..113569aba3 100644 --- a/tests/QS/regtest-sym/G_D6h.inp +++ b/tests/QS/regtest-sym/G_D6h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D7.inp b/tests/QS/regtest-sym/G_D7.inp index c4a4a20105..c620cadf61 100644 --- a/tests/QS/regtest-sym/G_D7.inp +++ b/tests/QS/regtest-sym/G_D7.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D7d.inp b/tests/QS/regtest-sym/G_D7d.inp index 80add194e7..b1c0177851 100644 --- a/tests/QS/regtest-sym/G_D7d.inp +++ b/tests/QS/regtest-sym/G_D7d.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D7h.inp b/tests/QS/regtest-sym/G_D7h.inp index 43e028adba..f402fd2a33 100644 --- a/tests/QS/regtest-sym/G_D7h.inp +++ b/tests/QS/regtest-sym/G_D7h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D8.inp b/tests/QS/regtest-sym/G_D8.inp index c1a76c5d76..7e0f012a0a 100644 --- a/tests/QS/regtest-sym/G_D8.inp +++ b/tests/QS/regtest-sym/G_D8.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D8d.inp b/tests/QS/regtest-sym/G_D8d.inp index ad78b52bbd..845fe78fdc 100644 --- a/tests/QS/regtest-sym/G_D8d.inp +++ b/tests/QS/regtest-sym/G_D8d.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_D8h.inp b/tests/QS/regtest-sym/G_D8h.inp index 55c221644d..43818aa2bb 100644 --- a/tests/QS/regtest-sym/G_D8h.inp +++ b/tests/QS/regtest-sym/G_D8h.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Dinfh.inp b/tests/QS/regtest-sym/G_Dinfh.inp index 0539225470..f4a80770ad 100644 --- a/tests/QS/regtest-sym/G_Dinfh.inp +++ b/tests/QS/regtest-sym/G_Dinfh.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_I.inp b/tests/QS/regtest-sym/G_I.inp index 404728aa8d..720640265b 100644 --- a/tests/QS/regtest-sym/G_I.inp +++ b/tests/QS/regtest-sym/G_I.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Ih.inp b/tests/QS/regtest-sym/G_Ih.inp index 1d200f3e8c..7afd1e430b 100644 --- a/tests/QS/regtest-sym/G_Ih.inp +++ b/tests/QS/regtest-sym/G_Ih.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Kh.inp b/tests/QS/regtest-sym/G_Kh.inp index 44e6acd388..f5013a56a2 100644 --- a/tests/QS/regtest-sym/G_Kh.inp +++ b/tests/QS/regtest-sym/G_Kh.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_O.inp b/tests/QS/regtest-sym/G_O.inp index 134b7a607b..938f8902bf 100644 --- a/tests/QS/regtest-sym/G_O.inp +++ b/tests/QS/regtest-sym/G_O.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Oh.inp b/tests/QS/regtest-sym/G_Oh.inp index f2afe6ab3f..f22a23711c 100644 --- a/tests/QS/regtest-sym/G_Oh.inp +++ b/tests/QS/regtest-sym/G_Oh.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_S4.inp b/tests/QS/regtest-sym/G_S4.inp index 868d2e18e2..2a5c7003aa 100644 --- a/tests/QS/regtest-sym/G_S4.inp +++ b/tests/QS/regtest-sym/G_S4.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_S6.inp b/tests/QS/regtest-sym/G_S6.inp index bf26a0ec79..45ece69596 100644 --- a/tests/QS/regtest-sym/G_S6.inp +++ b/tests/QS/regtest-sym/G_S6.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_S8.inp b/tests/QS/regtest-sym/G_S8.inp index f32e057a5b..65cbff30c3 100644 --- a/tests/QS/regtest-sym/G_S8.inp +++ b/tests/QS/regtest-sym/G_S8.inp @@ -14,7 +14,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_T.inp b/tests/QS/regtest-sym/G_T.inp index 57f3aa3c92..2dd66328d3 100644 --- a/tests/QS/regtest-sym/G_T.inp +++ b/tests/QS/regtest-sym/G_T.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Td.inp b/tests/QS/regtest-sym/G_Td.inp index 2bd42b691d..d1e5bdda05 100644 --- a/tests/QS/regtest-sym/G_Td.inp +++ b/tests/QS/regtest-sym/G_Td.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/G_Th.inp b/tests/QS/regtest-sym/G_Th.inp index f0efe5cec5..b182a6aaa4 100644 --- a/tests/QS/regtest-sym/G_Th.inp +++ b/tests/QS/regtest-sym/G_Th.inp @@ -13,7 +13,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-sym/c_10_Al3Ni2.inp b/tests/QS/regtest-sym/c_10_Al3Ni2.inp index c9237a8d86..e9de078082 100644 --- a/tests/QS/regtest-sym/c_10_Al3Ni2.inp +++ b/tests/QS/regtest-sym/c_10_Al3Ni2.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Al_3 Ni_2 & P(-3)m1-D_{3d}^3 #164 & hP5 & Al_3 Pd_2 from Villars and Calvert, Pearson's Handbook, Vol. I - UNIT SCALED_ANGSTROM A 2.10950000 -3.65376118 .00000000 B 2.10950000 3.65376118 .00000000 C .00000000 .00000000 5.16100000 &END CELL &COORD + SCALED Al .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Al .33333333 .66666667 .64800000 2.10950000 1.21792039 3.34432800 Al .66666667 .33333333 .35200000 2.10950000 -1.21792039 1.81667200 diff --git a/tests/QS/regtest-sym/c_10_BaPtSb.inp b/tests/QS/regtest-sym/c_10_BaPtSb.inp index 03f1de049e..8e6814cec7 100644 --- a/tests/QS/regtest-sym/c_10_BaPtSb.inp +++ b/tests/QS/regtest-sym/c_10_BaPtSb.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #BaPtSb & P-6m2 (#187) D_{3h}^1 & hP3 - UNIT SCALED_ANGSTROM A 2.26750000 -3.92742521 .00000000 B 2.26750000 3.92742521 .00000000 C .00000000 .00000000 4.88400000 &END CELL &COORD + SCALED Ba .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Pt .33333333 .66666667 .50000000 2.26750000 1.30914174 2.44200000 Sb .66666667 .33333333 .50000000 2.26750000 -1.30914174 2.44200000 diff --git a/tests/QS/regtest-sym/c_10_Bi2Te3.inp b/tests/QS/regtest-sym/c_10_Bi2Te3.inp index 7ae2f0b2b7..9c35d4a5fe 100644 --- a/tests/QS/regtest-sym/c_10_Bi2Te3.inp +++ b/tests/QS/regtest-sym/c_10_Bi2Te3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Bi_2 Te_3 & R(-3)m-D_{3d}^5 #166 & hR5 & C33 & Wyckoff, v II, pp. 29-31 - UNIT SCALED_ANGSTROM A 2.19175000 -1.26540750 10.16233330 B 0.00000000 2.53081490 10.16233330 C -2.19175000 -1.26540750 10.16233330 &END CELL &COORD + SCALED Te 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Te 0.21200000 0.21200000 0.21200000 0.00000000 -0.00000002 6.46324398 Te -0.21200000 -0.21200000 -0.21200000 0.00000000 0.00000002 -6.46324398 diff --git a/tests/QS/regtest-sym/c_10_CaC6.inp b/tests/QS/regtest-sym/c_10_CaC6.inp index 1c0ffa2045..a9d5ea7ad5 100644 --- a/tests/QS/regtest-sym/c_10_CaC6.inp +++ b/tests/QS/regtest-sym/c_10_CaC6.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CaC_6 & R(_3)-D_{3d}^5 #166 (ag) & hR7 & Emery et al. PRB 95, 087003 (2005) - UNIT SCALED_ANGSTROM A 2.16651926 -1.25084048 4.52443283 B 0.00000000 2.50168096 4.52443283 C -2.16651926 -1.25084048 4.52443283 &END CELL &COORD + SCALED Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 C 0.50000000 0.16666667 -0.16666667 1.44434618 0.00000001 2.26221642 C -0.16666667 0.50000000 0.16666667 -0.72217310 1.25084048 2.26221642 diff --git a/tests/QS/regtest-sym/c_10_Fe7W6.inp b/tests/QS/regtest-sym/c_10_Fe7W6.inp index 256d30e0f0..4bc07cb729 100644 --- a/tests/QS/regtest-sym/c_10_Fe7W6.inp +++ b/tests/QS/regtest-sym/c_10_Fe7W6.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Fe_7 W_6 & R(-3)m-D^5_{3d} #166 (ac^3h) & hR13 & D8_5 & mu phase - UNIT SCALED_ANGSTROM A 2.37850000 -1.37322762 8.61333333 B 0.00000000 2.74645523 8.61333333 C -2.37850000 -1.37322762 8.61333333 &END CELL &COORD + SCALED Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 W 0.16700000 0.16700000 0.16700000 0.00000000 0.00000000 4.31528000 W -0.16700000 -0.16700000 -0.16700000 0.00000000 0.00000000 -4.31528000 diff --git a/tests/QS/regtest-sym/c_10_H3Ho.inp b/tests/QS/regtest-sym/c_10_H3Ho.inp index aa2ca858c3..944167d419 100644 --- a/tests/QS/regtest-sym/c_10_H3Ho.inp +++ b/tests/QS/regtest-sym/c_10_H3Ho.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #H_3 Ho & P(-3)c1-D_{3d}^4 #165 (adfg) & hP24 & Pearsons Handbook III 3829; Allo - UNIT SCALED_ANGSTROM A 3.15400000 -5.46288825 0.00000000 B 3.15400000 5.46288825 0.00000000 C 0.00000000 0.00000000 6.56000000 &END CELL &COORD + SCALED #replave Ho by Fe H 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.64000000 H 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 4.92000000 diff --git a/tests/QS/regtest-sym/c_10_LiNbO3.inp b/tests/QS/regtest-sym/c_10_LiNbO3.inp index a26dcbc689..955d5c7a8d 100644 --- a/tests/QS/regtest-sym/c_10_LiNbO3.inp +++ b/tests/QS/regtest-sym/c_10_LiNbO3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Para-electric LiNbO3 & R(-3)c (#167, D^6_{3d}) & hR10 & Acta Cryst. B50, 405 (1994) - UNIT SCALED_ANGSTROM A 2.64490000 -1.52703373 4.61616667 B 0.00000000 3.05406745 4.61616667 C -2.64490000 -1.52703373 4.61616667 &END CELL &COORD + SCALED Li 0.25000000 0.25000000 0.25000000 0.00000000 0.00000000 3.46212500 Li 0.75000000 0.75000000 0.75000000 0.00000000 0.00000000 10.38637500 Nb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 diff --git a/tests/QS/regtest-sym/c_10_Mo2B5.inp b/tests/QS/regtest-sym/c_10_Mo2B5.inp index 7765b16cb8..5049821f7e 100644 --- a/tests/QS/regtest-sym/c_10_Mo2B5.inp +++ b/tests/QS/regtest-sym/c_10_Mo2B5.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Mo_2 B_5 & R(-3)m-D_{3d}^5 #166 & hR7 & D8_i & Wyckoff, Crystal Structures, Vol II, pp. 189-90 - UNIT SCALED_ANGSTROM A 1.50550000 -0.86920083 6.97666667 B 0.00000000 1.73840166 6.97666667 C -1.50550000 -0.86920083 6.97666667 &END CELL &COORD + SCALED B 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 10.46500000 B 0.33300000 0.33300000 0.33300000 0.00000000 0.00000000 6.96969000 B -0.33300000 -0.33300000 -0.33300000 0.00000000 0.00000000 -6.96969000 diff --git a/tests/QS/regtest-sym/c_10_WC.inp b/tests/QS/regtest-sym/c_10_WC.inp index 42595a9205..e1a8bb62ae 100644 --- a/tests/QS/regtest-sym/c_10_WC.inp +++ b/tests/QS/regtest-sym/c_10_WC.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #WC & P-6m2 & #187 & hP2 & B_h - UNIT SCALED_ANGSTROM A 1.45300000 -2.51666982 .00000000 B 1.45300000 2.51666982 .00000000 C .00000000 .00000000 2.83700000 &END CELL &COORD + SCALED W .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 C .66666666 .33333333 .50000000 1.45300000 -.83888994 1.41850000 &END COORD diff --git a/tests/QS/regtest-sym/c_10_aB.inp b/tests/QS/regtest-sym/c_10_aB.inp index 45e4a484eb..4daeb4f3b1 100644 --- a/tests/QS/regtest-sym/c_10_aB.inp +++ b/tests/QS/regtest-sym/c_10_aB.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha-Boron & R(-3)m D^5_{3d} #166 & hR12 - UNIT SCALED_ANGSTROM A 2.45500000 -1.41739000 4.19000000 B .00000000 2.83479000 4.19000000 C -2.45500000 -1.41739000 4.19000000 &END CELL &COORD + SCALED B .01000011 -.35100021 .01000011 .00000000 -1.02336000 -1.38689000 B .01000077 .01000050 -.35100127 .88626000 .51168000 -1.38689000 B -.35100127 .01000050 .01000077 -.88626000 .51168000 -1.38689000 diff --git a/tests/QS/regtest-sym/c_10_aSm.inp b/tests/QS/regtest-sym/c_10_aSm.inp index 3b9632fc39..71cc3a77ea 100644 --- a/tests/QS/regtest-sym/c_10_aSm.inp +++ b/tests/QS/regtest-sym/c_10_aSm.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha-Sm & R(-3)m (#166, D^5_{3d}) & hR3 & C19 - UNIT SCALED_ANGSTROM A .00000000 2.09462678 8.73133333 B -1.81400000 -1.04731339 8.73133333 C 1.81400000 -1.04731339 8.73133333 &END CELL &COORD + SCALED #replace Sm by S S .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 S .22222222 .22222222 .22222222 .00000000 .00000000 5.82088889 diff --git a/tests/QS/regtest-sym/c_10_bB.inp b/tests/QS/regtest-sym/c_10_bB.inp index dee705cbc3..4c53252005 100644 --- a/tests/QS/regtest-sym/c_10_bB.inp +++ b/tests/QS/regtest-sym/c_10_bB.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #B_105 & R(-3)m-D_{3d}^5 (#166) & hR105 & Donohue, pp. 61-78 (Hoard et al.) - UNIT SCALED_ANGSTROM A 5.47204349 -3.15928578 7.93704469 B 0.00000000 6.31857156 7.93704469 C -5.47204349 -3.15928578 7.93704469 &END CELL &COORD + SCALED B 0.34980000 0.17580000 0.00480000 1.88785500 -0.00947786 4.20980850 B 0.00480000 0.34980000 0.17580000 -0.93571944 1.63966932 4.20980850 B 0.17580000 0.00480000 0.34980000 -0.95213557 -1.63019146 4.20980850 diff --git a/tests/QS/regtest-sym/c_10_bO2.inp b/tests/QS/regtest-sym/c_10_bO2.inp index f6502cf5cd..52a7366c13 100644 --- a/tests/QS/regtest-sym/c_10_bO2.inp +++ b/tests/QS/regtest-sym/c_10_bO2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #beta O_2 & R(-3)m-D_{3d}^5 #166 & hR2 & Meier and Helmholdt, PRB 29, 1387 (1984) - UNIT SCALED_ANGSTROM A 1.64450000 -0.94945252 3.76033333 B 0.00000000 1.89890504 3.76033333 C -1.64450000 -0.94945252 3.76033333 &END CELL &COORD + SCALED O 0.05430000 0.05430000 0.05430000 0.00000000 0.00000000 0.61255830 O -0.05430000 -0.05430000 -0.05430000 0.00000000 0.00000000 -0.61255830 &END COORD diff --git a/tests/QS/regtest-sym/c_10_caswellsiverite.inp b/tests/QS/regtest-sym/c_10_caswellsiverite.inp index a97bcaee18..f70f8c2ae9 100644 --- a/tests/QS/regtest-sym/c_10_caswellsiverite.inp +++ b/tests/QS/regtest-sym/c_10_caswellsiverite.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #CrNaS_2 & R(-3)m (D^5_{3d}, #166) & hR4 & F5_1 - UNIT SCALED_ANGSTROM A 1.75500000 -1.01324972 6.52333333 B 0.00000000 2.02649944 6.52333333 C -1.75500000 -1.01324972 6.52333333 &END CELL &COORD + SCALED Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Na 0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 9.78500000 S 0.26400000 0.26400000 0.26400000 0.00000000 0.00000000 5.16648000 diff --git a/tests/QS/regtest-sym/c_10_hgraphite.inp b/tests/QS/regtest-sym/c_10_hgraphite.inp index 8baa6ab4ef..aabde5710b 100644 --- a/tests/QS/regtest-sym/c_10_hgraphite.inp +++ b/tests/QS/regtest-sym/c_10_hgraphite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Graphite (rhombohedral) & R(-3)m & D_{3d}^5 & #166 & hR2 & Wyckoff Vol. I, p. 27 - UNIT SCALED_ANGSTROM A 1.22832727 -0.70917508 3.34686537 B 0.00000000 1.41835016 3.34686537 C -1.22832727 -0.70917508 3.34686537 &END CELL &COORD + SCALED C 0.16666667 0.16666667 0.16666667 0.00000000 0.00000000 1.67343269 C -0.16666667 -0.16666667 -0.16666667 0.00000000 0.00000000 -1.67343269 &END COORD diff --git a/tests/QS/regtest-sym/c_10_omega.inp b/tests/QS/regtest-sym/c_10_omega.inp index 67bb5c879a..df096b55d8 100644 --- a/tests/QS/regtest-sym/c_10_omega.inp +++ b/tests/QS/regtest-sym/c_10_omega.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #NbZr_2 & P(-3)m1 (#164) & hP3 & trigonal omega - UNIT SCALED_ANGSTROM A 2.40000000 -4.15692194 .00000000 B 2.40000000 4.15692194 .00000000 C .00000000 .00000000 2.92800000 &END CELL &COORD + SCALED Nb .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Zr .33333333 .66666667 .55000000 2.40000000 1.38564065 1.61040000 Zr .66666667 .33333333 .45000000 2.40000000 -1.38564065 1.31760000 diff --git a/tests/QS/regtest-sym/c_12_Al2CdS4.inp b/tests/QS/regtest-sym/c_12_Al2CdS4.inp index 721a94b1f3..f3266f3593 100644 --- a/tests/QS/regtest-sym/c_12_Al2CdS4.inp +++ b/tests/QS/regtest-sym/c_12_Al2CdS4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al_2 Cd S_4 & I(-4) #82 S^2_4 & E3 & tI14 - UNIT SCALED_ANGSTROM A 5.56400000 .00000000 .00000000 B .00000000 5.56400000 .00000000 C 2.78200000 2.78200000 5.16000000 &END CELL &COORD + SCALED Cd .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Al .50000000 .50000000 .00000000 2.78200000 2.78200000 -.00000000 Al -.25000000 .25000000 .50000000 -.00000000 2.78200000 2.58000000 diff --git a/tests/QS/regtest-sym/c_12_BPO4.inp b/tests/QS/regtest-sym/c_12_BPO4.inp index e139249aec..98942013b0 100644 --- a/tests/QS/regtest-sym/c_12_BPO4.inp +++ b/tests/QS/regtest-sym/c_12_BPO4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #BPO_4 & I(-4)-S_4^2 #82 & tI12 & H0_7 & Strukturbericht III, 92-3 - UNIT SCALED_ANGSTROM A 4.33200000 0.00000000 0.00000000 B 0.00000000 4.33200000 0.00000000 C 2.16600000 2.16600000 3.32000000 &END CELL &COORD + SCALED P 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B -0.25000000 0.25000000 0.50000000 0.00000000 2.16600000 1.66000000 O 0.00700000 0.12900000 0.26200000 0.59781600 1.12632000 0.86984000 diff --git a/tests/QS/regtest-sym/c_13_MoNi4.inp b/tests/QS/regtest-sym/c_13_MoNi4.inp index 5fe242ee3d..1bb08c7322 100644 --- a/tests/QS/regtest-sym/c_13_MoNi4.inp +++ b/tests/QS/regtest-sym/c_13_MoNi4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mo Ni_4 & I4/m-C_{2h}^5 #87 & tI10 & D1_a & Pearson's Handbook Vol. IV - UNIT SCALED_ANGSTROM A 5.72000000 0.00000000 0.00000000 B 0.00000000 5.72000000 0.00000000 C 2.86000000 2.86000000 1.78200000 &END CELL &COORD + SCALED Mo 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ni 0.20000000 0.40000000 0.00000000 1.14400000 2.28800000 0.00000000 Ni -0.40000000 0.20000000 0.00000000 -2.28800000 1.14400000 0.00000000 diff --git a/tests/QS/regtest-sym/c_13_PdS.inp b/tests/QS/regtest-sym/c_13_PdS.inp index 752d7340a8..8bcda3f283 100644 --- a/tests/QS/regtest-sym/c_13_PdS.inp +++ b/tests/QS/regtest-sym/c_13_PdS.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #P4_2/m-C_{4h}^2 #84 & tP16 & PdS & B34 - UNIT SCALED_ANGSTROM A 6.42900000 0.00000000 0.00000000 B 0.00000000 6.42900000 0.00000000 C 0.00000000 0.00000000 6.66100000 &END CELL &COORD + SCALED Pd 0.00000000 0.50000000 0.00000000 0.00000000 3.21450000 0.00000000 Pd 0.50000000 0.00000000 0.50000000 3.21450000 0.00000000 3.33050000 Pd 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.66525000 diff --git a/tests/QS/regtest-sym/c_13_Te4Ti5.inp b/tests/QS/regtest-sym/c_13_Te4Ti5.inp index 286126f0f5..5badbc8e74 100644 --- a/tests/QS/regtest-sym/c_13_Te4Ti5.inp +++ b/tests/QS/regtest-sym/c_13_Te4Ti5.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Te_4 Ti_5 & I4/m-C_{4h}^5 #87 (ah^2) & tI18 & Pearson Handbook IV 5321, Alloys - UNIT SCALED_ANGSTROM A -5.08200000 5.08200000 1.88600000 B 5.08200000 -5.08200000 1.88600000 C 5.08200000 5.08200000 -1.88600000 &END CELL &COORD + SCALED Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Te 0.27970000 0.05890000 0.33860000 0.59865960 2.84287080 0.00000000 Te -0.27970000 -0.05890000 -0.33860000 -0.59865960 -2.84287080 0.00000000 diff --git a/tests/QS/regtest-sym/c_14_ST12.inp b/tests/QS/regtest-sym/c_14_ST12.inp index 63be406d45..de16c85ed3 100644 --- a/tests/QS/regtest-sym/c_14_ST12.inp +++ b/tests/QS/regtest-sym/c_14_ST12.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #ST12 Si & P 4_3 2_1 2 (D^8_4) #96 & tP12 - UNIT SCALED_ANGSTROM A 5.51889100 0.00000000 0.00000000 B 0.00000000 5.51889100 0.00000000 C 0.00000000 0.00000000 6.95380200 &END CELL &COORD + SCALED Si 0.09120003 0.09120003 0.00000000 0.50332300 0.50332300 0.00000000 Si -0.09120003 -0.09120003 0.50000000 -0.50332300 -0.50332300 3.47690100 Si 0.40880007 0.59119993 0.75000007 2.25612300 3.26276800 5.21535200 diff --git a/tests/QS/regtest-sym/c_14_cristaobalite.inp b/tests/QS/regtest-sym/c_14_cristaobalite.inp index 977e467000..c119f4dc6b 100644 --- a/tests/QS/regtest-sym/c_14_cristaobalite.inp +++ b/tests/QS/regtest-sym/c_14_cristaobalite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha (low) cristobalte & SiO_2 & P4_1_2_1 (#92) D^4_4 & hP12 - UNIT SCALED_ANGSTROM A 4.97800000 .00000000 .00000000 B .00000000 4.97800000 .00000000 C .00000000 .00000000 6.94800000 &END CELL &COORD + SCALED Si .30004000 .30004000 .00000000 1.49359912 1.49359912 .00000000 Si -.30004000 -.30004000 .50000000 -1.49359912 -1.49359912 3.47400000 Si .19996000 .80004000 .25000000 .99540088 3.98259912 1.73700000 diff --git a/tests/QS/regtest-sym/c_14_keatite.inp b/tests/QS/regtest-sym/c_14_keatite.inp index f3040f15f7..d849cc6246 100644 --- a/tests/QS/regtest-sym/c_14_keatite.inp +++ b/tests/QS/regtest-sym/c_14_keatite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL # - UNIT SCALED_ANGSTROM A 7.45600000 0.00000000 0.00000000 B 0.00000000 7.45600000 0.00000000 C 0.00000000 0.00000000 8.60400000 &END CELL &COORD + SCALED Si 0.41000000 0.41000000 0.00000000 3.05696000 3.05696000 0.00000000 Si -0.41000000 -0.41000000 0.50000000 -3.05696000 -3.05696000 4.30200000 Si 0.09000000 -0.09000000 0.25000000 0.67104000 -0.67104000 2.15100000 diff --git a/tests/QS/regtest-sym/c_15_BaS3.inp b/tests/QS/regtest-sym/c_15_BaS3.inp index ced6ab6b2b..2c084003e7 100644 --- a/tests/QS/regtest-sym/c_15_BaS3.inp +++ b/tests/QS/regtest-sym/c_15_BaS3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #BaS_3 & D0_{17} & P(-4)2_1m-D_{2d}^3 #113 (ace) & tP8 & Pearsons Handbook II 17 - UNIT SCALED_ANGSTROM A 6.88100000 0.00000000 0.00000000 B 0.00000000 6.88100000 0.00000000 C 0.00000000 0.00000000 4.17700000 &END CELL &COORD + SCALED Ba 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ba 0.50000000 0.50000000 0.00000000 3.44050000 3.44050000 0.00000000 S 0.00000000 0.50000000 0.20680000 0.00000000 3.44050000 0.86380360 diff --git a/tests/QS/regtest-sym/c_15_PZT.inp b/tests/QS/regtest-sym/c_15_PZT.inp index ee4a3448df..4051aa4cf7 100644 --- a/tests/QS/regtest-sym/c_15_PZT.inp +++ b/tests/QS/regtest-sym/c_15_PZT.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Pb Zr_{.52} Ti_{.48} O_3 & P4mm-C_{4v}^1 #99 & tP5 & Noheda et al., PRB 61, 868 - UNIT SCALED_ANGSTROM A 4.04600000 0.00000000 0.00000000 B 0.00000000 4.04600000 0.00000000 C 0.00000000 0.00000000 4.13940000 &END CELL &COORD + SCALED Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Zr 0.50000000 0.50000000 0.45170000 2.02300000 2.02300000 1.86976698 O 0.50000000 0.50000000 -0.10270000 2.02300000 2.02300000 -0.42511638 diff --git a/tests/QS/regtest-sym/c_15_chalcopyrite.inp b/tests/QS/regtest-sym/c_15_chalcopyrite.inp index de605e7adf..3d678c01ac 100644 --- a/tests/QS/regtest-sym/c_15_chalcopyrite.inp +++ b/tests/QS/regtest-sym/c_15_chalcopyrite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CuFeS_2 & Chalcopyrite & I(-4)2d #122 D^{12}_{2d} & E1_1 & tI16 - UNIT SCALED_ANGSTROM A 5.28640000 .00000000 .00000000 B .00000000 5.28640000 .00000000 C 2.64320000 2.64320000 5.20510000 &END CELL &COORD + SCALED Cu .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Cu -.25000000 .25000000 .50000000 .00000000 2.64320000 2.60255000 Fe .50000000 .50000000 .00000000 2.64320000 2.64320000 .00000000 diff --git a/tests/QS/regtest-sym/c_15_stannite.inp b/tests/QS/regtest-sym/c_15_stannite.inp index 51085489cd..1229c29dff 100644 --- a/tests/QS/regtest-sym/c_15_stannite.inp +++ b/tests/QS/regtest-sym/c_15_stannite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cu_2 Fe S_4 Sn & I(-4)2m (#121) & tI16 & H2_6 & Stannite - UNIT SCALED_ANGSTROM A 5.44900000 0.00000000 0.00000000 B 0.00000000 5.44900000 0.00000000 C 2.72450000 2.72450000 5.37850000 &END CELL &COORD + SCALED Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Sn 0.50000000 0.50000000 0.00000000 2.72450000 2.72450000 0.00000000 Cu -0.25000000 0.25000000 0.50000000 0.00000000 2.72450000 2.68925000 diff --git a/tests/QS/regtest-sym/c_17_Al2Cu.inp b/tests/QS/regtest-sym/c_17_Al2Cu.inp index 52af72b1d3..87fcce4e45 100644 --- a/tests/QS/regtest-sym/c_17_Al2Cu.inp +++ b/tests/QS/regtest-sym/c_17_Al2Cu.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al_2 Cu & I4/mcm & D_{4h}^{18} & #194 & tI12 & C16 - UNIT SCALED_ANGSTROM A 6.06300000 0.00000000 0.00000000 B 0.00000000 6.06300000 0.00000000 C 3.03150000 3.03150000 2.43600000 &END CELL &COORD + SCALED Cu -0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 1.21800000 Cu 0.25000000 0.25000000 -0.50000000 0.00000000 0.00000000 -1.21800000 Al 0.15410000 0.65410000 0.00000000 0.93430830 3.96580830 0.00000000 diff --git a/tests/QS/regtest-sym/c_17_Al3Ti.inp b/tests/QS/regtest-sym/c_17_Al3Ti.inp index bbfc38591f..6542b07b23 100644 --- a/tests/QS/regtest-sym/c_17_Al3Ti.inp +++ b/tests/QS/regtest-sym/c_17_Al3Ti.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Al_3 Ti & I4/mmm-D_{4h}^{17} & tI8 & D0_22 & Pearson Alloys, p. 328 - UNIT SCALED_ANGSTROM A 3.84800000 0.00000000 0.00000000 B 0.00000000 3.84800000 0.00000000 C 1.92400000 1.92400000 4.29800000 &END CELL &COORD + SCALED Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Al 0.50000000 0.50000000 0.00000000 1.92400000 1.92400000 0.00000000 Al -0.25000000 0.25000000 0.50000000 0.00000000 1.92400000 2.14900000 diff --git a/tests/QS/regtest-sym/c_17_Al3Zr.inp b/tests/QS/regtest-sym/c_17_Al3Zr.inp index 87f39c1a2e..100cb7f4f0 100644 --- a/tests/QS/regtest-sym/c_17_Al3Zr.inp +++ b/tests/QS/regtest-sym/c_17_Al3Zr.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al_3 Zr & I4/mmmm-D_{4h}^{17} #139 & tI16 & D0_{23} & Pearson's Handbook Vol. I p. 1038 - UNIT SCALED_ANGSTROM A 4.06500000 0.00000000 0.00000000 B 0.00000000 4.06500000 0.00000000 C 2.03250000 2.03250000 8.65800000 &END CELL &COORD + SCALED Al 0.00000000 0.50000000 0.00000000 0.00000000 2.03250000 0.00000000 Al 0.50000000 0.00000000 0.00000000 2.03250000 0.00000000 0.00000000 Al -0.25000000 0.25000000 0.50000000 0.00000000 2.03250000 4.32900000 diff --git a/tests/QS/regtest-sym/c_17_Al4Ba.inp b/tests/QS/regtest-sym/c_17_Al4Ba.inp index de488fc10a..3cfa552804 100644 --- a/tests/QS/regtest-sym/c_17_Al4Ba.inp +++ b/tests/QS/regtest-sym/c_17_Al4Ba.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al_4 Ba & I4/mmm-D_{4h}^17 #139 & tI10 & D2_e & Pearon's Alloys pp. 484-5 - UNIT SCALED_ANGSTROM A 4.54198200 0.00000000 0.00000000 B 0.00000000 4.54198200 0.00000000 C 2.27099100 2.27099100 5.56354000 &END CELL &COORD + SCALED Ba 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Al -0.25000000 0.25000000 0.50000000 0.00000000 2.27099100 2.78177000 Al 0.25000000 -0.25000000 0.50000000 2.27099100 0.00000000 2.78177000 diff --git a/tests/QS/regtest-sym/c_17_AsCuSiZr.inp b/tests/QS/regtest-sym/c_17_AsCuSiZr.inp index bfbf3960a2..84337ea208 100644 --- a/tests/QS/regtest-sym/c_17_AsCuSiZr.inp +++ b/tests/QS/regtest-sym/c_17_AsCuSiZr.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AsCuSiZr & P4/nmm-D_{4h}^7 #129 (abc^2) & tP8 & Origin Choice 1 & J Solid State Chem. 11, 161 (1974) - UNIT SCALED_ANGSTROM A 3.67360000 0.00000000 0.00000000 B 0.00000000 3.67360000 0.00000000 C 0.00000000 0.00000000 9.57120000 &END CELL &COORD + SCALED Si 0.25000000 0.75000000 0.00000000 0.91840000 2.75520000 0.00000000 Si 0.75000000 0.25000000 0.00000000 2.75520000 0.91840000 0.00000000 Cu 0.25000000 0.75000000 0.50000000 0.91840000 2.75520000 4.78560000 diff --git a/tests/QS/regtest-sym/c_17_AuCu.inp b/tests/QS/regtest-sym/c_17_AuCu.inp index ad65250d4c..13c5165370 100644 --- a/tests/QS/regtest-sym/c_17_AuCu.inp +++ b/tests/QS/regtest-sym/c_17_AuCu.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AuCu & P4/mmm (#123) & tP4 & L1_0 - UNIT SCALED_ANGSTROM A 1.98150000 -1.98150000 .00000000 B 1.98150000 1.98150000 .00000000 C .00000000 .00000000 3.67100000 &END CELL &COORD + SCALED Au .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Cu .50000000 .50000000 .50000000 1.98150000 .00000000 1.83550000 &END COORD diff --git a/tests/QS/regtest-sym/c_17_B50.inp b/tests/QS/regtest-sym/c_17_B50.inp index 8f84770da6..ce8383a849 100644 --- a/tests/QS/regtest-sym/c_17_B50.inp +++ b/tests/QS/regtest-sym/c_17_B50.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #T-50 Boron & P4_2/nnm (#134) D^{12}_{4h}& tP50 & T-50 Boron (2nd setting) & Donohue, pp. 48-56 - UNIT SCALED_ANGSTROM A 8.75600000 0.00000000 0.00000000 B 0.00000000 8.75600000 0.00000000 C 0.00000000 0.00000000 5.07800000 &END CELL &COORD + SCALED B -0.25000000 0.25000000 0.25000000 -2.18900000 2.18900000 1.26950000 B 0.25000000 -0.25000000 -0.25000000 2.18900000 -2.18900000 -1.26950000 B 0.00480000 -0.49520000 0.33400000 0.04202880 -4.33597120 1.69605200 diff --git a/tests/QS/regtest-sym/c_17_BCT5Si.inp b/tests/QS/regtest-sym/c_17_BCT5Si.inp index 9866507eca..3a2f2dc97b 100644 --- a/tests/QS/regtest-sym/c_17_BCT5Si.inp +++ b/tests/QS/regtest-sym/c_17_BCT5Si.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Five-fold coordinated body-centered tetragonal lattice (tI4) I4/mmm (#139) - UNIT SCALED_ANGSTROM A 3.31264958 .00000000 .00000000 B .00000000 3.31264958 .00000000 C 1.65632479 1.65632479 2.97926791 &END CELL &COORD + SCALED Si .19400000 .19400000 -.38800000 .00000000 .00000000 -1.15595595 Si -.19400000 -.19400000 .38800000 .00000000 .00000000 1.15595595 &END COORD diff --git a/tests/QS/regtest-sym/c_17_Cu2Sb.inp b/tests/QS/regtest-sym/c_17_Cu2Sb.inp index 615eb3dfa9..b262c895b7 100644 --- a/tests/QS/regtest-sym/c_17_Cu2Sb.inp +++ b/tests/QS/regtest-sym/c_17_Cu2Sb.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cu_2 Sb & P4/nmm & D_{4h}^7 & #129 & C38 & tP6 - UNIT SCALED_ANGSTROM A 3.99200000 0.00000000 0.00000000 B 0.00000000 3.99200000 0.00000000 C 0.00000000 0.00000000 6.09100000 &END CELL &COORD + SCALED Cu 0.75000000 0.25000000 0.00000000 2.99400000 0.99800000 0.00000000 Cu 0.25000000 0.75000000 0.00000000 0.99800000 2.99400000 0.00000000 Cu 0.25000000 0.25000000 0.27000000 0.99800000 0.99800000 1.64457000 diff --git a/tests/QS/regtest-sym/c_17_CuTi3.inp b/tests/QS/regtest-sym/c_17_CuTi3.inp index 7ef729c46b..ca79fc2aad 100644 --- a/tests/QS/regtest-sym/c_17_CuTi3.inp +++ b/tests/QS/regtest-sym/c_17_CuTi3.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Cu Ti_3 & P4/mmm (#123) & tP4 & L6_0 - UNIT SCALED_ANGSTROM A 4.15800000 .00000000 .00000000 B .00000000 4.15800000 .00000000 C .00000000 .00000000 3.59400000 &END CELL &COORD + SCALED Cu .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Ti .50000000 .50000000 .00000000 2.07900000 2.07900000 .00000000 Ti .00000000 .50000000 .50000000 .00000000 2.07900000 1.79700000 diff --git a/tests/QS/regtest-sym/c_17_Ga2Hf.inp b/tests/QS/regtest-sym/c_17_Ga2Hf.inp index 46aeba99d3..b247dcc1e7 100644 --- a/tests/QS/regtest-sym/c_17_Ga2Hf.inp +++ b/tests/QS/regtest-sym/c_17_Ga2Hf.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ga_2 Hf & I4_1/amd & #141 & tI24 - UNIT SCALED_ANGSTROM A 4.04600000 .00000000 .00000000 B .00000000 4.04600000 .00000000 C 2.02300000 2.02300000 12.72300000 &END CELL &COORD + SCALED Ga -.25000000 -.25000000 .50000000 .00000000 .00000000 6.36150000 Ga .25000000 .25000000 -.50000000 .00000000 .00000000 -6.36150000 Ga -.50000000 0.00000000 1.00000000 .00000000 2.02300000 12.72300000 diff --git a/tests/QS/regtest-sym/c_17_HoCoGa5.inp b/tests/QS/regtest-sym/c_17_HoCoGa5.inp index cc5a9bae83..198b6befac 100644 --- a/tests/QS/regtest-sym/c_17_HoCoGa5.inp +++ b/tests/QS/regtest-sym/c_17_HoCoGa5.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #HoCoGa5 & P4/mmm-D_{4h}^1 #123 (abci) & tI7 & Pearson's Handbook II, 2403 - UNIT SCALED_ANGSTROM A 4.20700000 0.00000000 0.00000000 B 0.00000000 4.20700000 0.00000000 C 0.00000000 0.00000000 6.79500000 &END CELL &COORD + SCALED #replace Ho by Cd Cd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Co 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.39750000 diff --git a/tests/QS/regtest-sym/c_17_In.inp b/tests/QS/regtest-sym/c_17_In.inp index 11ee7b4dfb..dd22666a4f 100644 --- a/tests/QS/regtest-sym/c_17_In.inp +++ b/tests/QS/regtest-sym/c_17_In.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #In & I4/mmm-D_{4h}^{17} #139 & tI2 & A6 & Pearson (Alloys) 310 - UNIT SCALED_ANGSTROM A 3.25127698 0.00000000 0.00000000 B 0.00000000 3.25127698 0.00000000 C 1.62563849 1.62563849 2.47350000 &END CELL &COORD + SCALED In 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD &PRINT diff --git a/tests/QS/regtest-sym/c_17_In2S3.inp b/tests/QS/regtest-sym/c_17_In2S3.inp index 0b56d6ccc7..2db6edf272 100644 --- a/tests/QS/regtest-sym/c_17_In2S3.inp +++ b/tests/QS/regtest-sym/c_17_In2S3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #beta In2S3 & I4_1/amd-D_{4h}^{19} #141 (ceh^4) & tI80 & Rampersadh et al., Phys - UNIT SCALED_ANGSTROM A 7.61720000 0.00000000 0.00000000 B 0.00000000 7.61720000 0.00000000 C 3.80860000 3.80860000 16.16535000 &END CELL &COORD + SCALED In 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 In 0.00000000 -0.50000000 1.00000000 3.80860000 0.00000000 16.16535000 In 0.00000000 0.50000000 0.50000000 1.90430000 5.71290000 8.08267500 diff --git a/tests/QS/regtest-sym/c_17_Ir3Si.inp b/tests/QS/regtest-sym/c_17_Ir3Si.inp index b4a0966c4d..713c818a25 100644 --- a/tests/QS/regtest-sym/c_17_Ir3Si.inp +++ b/tests/QS/regtest-sym/c_17_Ir3Si.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ir_3 Si & I4/mcm (#140) D_{4h}^{18} & tI16 & D0_c & Villars and Calvert, Pearson's Handbook IV 4125 - UNIT SCALED_ANGSTROM A 5.22200000 0.00000000 0.00000000 B 0.00000000 5.22200000 0.00000000 C 2.61100000 2.61100000 3.97700000 &END CELL &COORD + SCALED Si -0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 1.98850000 Si 0.25000000 0.25000000 -0.50000000 0.00000000 0.00000000 -1.98850000 Ir -0.25000000 0.25000000 0.50000000 0.00000000 2.61100000 1.98850000 diff --git a/tests/QS/regtest-sym/c_17_Mn12Th.inp b/tests/QS/regtest-sym/c_17_Mn12Th.inp index 06fa92296c..ad89dc8621 100644 --- a/tests/QS/regtest-sym/c_17_Mn12Th.inp +++ b/tests/QS/regtest-sym/c_17_Mn12Th.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mn_{12} Th & I4/mmm & D_{4h}^{17} & #139 & tI26 & D2_b - UNIT SCALED_ANGSTROM A 8.74000000 0.00000000 0.00000000 B 0.00000000 8.74000000 0.00000000 C 4.37000000 4.37000000 2.47500000 &END CELL &COORD + SCALED #replace Th by Zr Zr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Mn 0.00000000 0.00000000 0.50000000 2.18500000 2.18500000 1.23750000 diff --git a/tests/QS/regtest-sym/c_17_Mn3O4.inp b/tests/QS/regtest-sym/c_17_Mn3O4.inp index d333d3414a..0efb82ac4b 100644 --- a/tests/QS/regtest-sym/c_17_Mn3O4.inp +++ b/tests/QS/regtest-sym/c_17_Mn3O4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mn_3 O_4 & I4_1/amd-D_{4h}^{19} #141 (adh) & tI28 & Pearsons Handbook IV 4347 - UNIT SCALED_ANGSTROM A 5.75000000 0.00000000 0.00000000 B 0.00000000 5.75000000 0.00000000 C 2.87500000 2.87500000 4.71000000 &END CELL &COORD + SCALED Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Mn -0.25000000 0.25000000 0.50000000 0.00000000 2.87500000 2.35500000 Mn 0.37500000 -0.37500000 0.25000000 2.87500000 -1.43750000 1.17750000 diff --git a/tests/QS/regtest-sym/c_17_MoB.inp b/tests/QS/regtest-sym/c_17_MoB.inp index c3eb0e9028..f589654273 100644 --- a/tests/QS/regtest-sym/c_17_MoB.inp +++ b/tests/QS/regtest-sym/c_17_MoB.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #BMo & I4_1/amd (#141, D^{19}_{4h}) & B_g & tI16 - UNIT SCALED_ANGSTROM A 3.10500000 0.00000000 0.00000000 B 0.00000000 3.10500000 0.00000000 C 1.55250000 1.55250000 8.48500000 &END CELL &COORD + SCALED B -0.35200000 -0.35200000 0.70400000 0.00000000 0.00000000 5.97344000 B -0.60200000 -0.10200000 0.20400000 -1.55250000 0.00000000 1.73094000 B 0.10200000 -0.39800000 0.79600000 1.55250000 0.00000000 6.75406000 diff --git a/tests/QS/regtest-sym/c_17_MoSi2.inp b/tests/QS/regtest-sym/c_17_MoSi2.inp index 42a863d04c..9d09bbe635 100644 --- a/tests/QS/regtest-sym/c_17_MoSi2.inp +++ b/tests/QS/regtest-sym/c_17_MoSi2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C11_b & MoSi_2 & I4/mmm & D_{4h}^{17} & #139 & tI6 & Pearson's Alloys, pp. 589- - UNIT SCALED_ANGSTROM A 3.20300000 0.00000000 0.00000000 B 0.00000000 3.20300000 0.00000000 C 1.60150000 1.60150000 3.92750000 &END CELL &COORD + SCALED Mo 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Si 0.33333333 0.33333333 0.33333333 1.60149998 1.60149998 1.30916665 Si -0.33333333 -0.33333333 -0.33333333 -1.60149998 -1.60149998 -1.30916665 diff --git a/tests/QS/regtest-sym/c_17_N2.inp b/tests/QS/regtest-sym/c_17_N2.inp index 4c602895e1..14adfeaaf5 100644 --- a/tests/QS/regtest-sym/c_17_N2.inp +++ b/tests/QS/regtest-sym/c_17_N2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #N_2 (gamma) & P4_2/mnm-D_{4h}^{14} & tP4 & Donohue, pp. 287-9 - UNIT SCALED_ANGSTROM A 3.95700000 0.00000000 0.00000000 B 0.00000000 3.95700000 0.00000000 C 0.00000000 0.00000000 5.10900000 &END CELL &COORD + SCALED N 0.09800000 0.09800000 0.00000000 0.38778600 0.38778600 0.00000000 N -0.09800000 -0.09800000 0.00000000 -0.38778600 -0.38778600 0.00000000 N 0.40200000 0.59800000 0.50000000 1.59071400 2.36628600 2.55450000 diff --git a/tests/QS/regtest-sym/c_17_NbNi8.inp b/tests/QS/regtest-sym/c_17_NbNi8.inp index 979167a048..2bd22f108e 100644 --- a/tests/QS/regtest-sym/c_17_NbNi8.inp +++ b/tests/QS/regtest-sym/c_17_NbNi8.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #NbNi_8 & I4/mmm-D_{4h}^{17} #139 (ahi) & tI18 & Pearson "Metals and Alloys" pp - UNIT SCALED_ANGSTROM A -3.73352380 3.73352380 1.76000000 B 3.73352380 -3.73352380 1.76000000 C 3.73352380 3.73352380 -1.76000000 &END CELL &COORD + SCALED Nb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ni 0.33333333 0.33333333 0.66666667 2.48901587 2.48901587 0.00000000 Ni -0.33333333 -0.33333333 -0.66666667 -2.48901587 -2.48901587 0.00000000 diff --git a/tests/QS/regtest-sym/c_17_NbP.inp b/tests/QS/regtest-sym/c_17_NbP.inp index 280df60cd7..967475464b 100644 --- a/tests/QS/regtest-sym/c_17_NbP.inp +++ b/tests/QS/regtest-sym/c_17_NbP.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #NbP & I4_1/amd (#141) & tI8 & "40" - UNIT SCALED_ANGSTROM A 3.32500000 .00000000 .00000000 B .00000000 3.32500000 .00000000 C 1.66250000 1.66250000 5.69000000 &END CELL &COORD + SCALED Nb -.12500000 .62500000 .25000000 .00000000 2.49375000 1.42250000 Nb -.87500000 -.62500000 1.75000000 .00000000 .83125000 9.95750000 P -.37500000 -.12500000 .75000000 .00000000 .83125000 4.26750000 diff --git a/tests/QS/regtest-sym/c_17_PPr4.inp b/tests/QS/regtest-sym/c_17_PPr4.inp index 1c24129f0e..857fd8619d 100644 --- a/tests/QS/regtest-sym/c_17_PPr4.inp +++ b/tests/QS/regtest-sym/c_17_PPr4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #PPrS_4 & I4/acd (#142) D_{4h}^{20} & tI96 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 10.91400000 0.00000000 0.00000000 B 0.00000000 10.91400000 0.00000000 C 5.45700000 5.45700000 9.68050000 &END CELL &COORD + SCALED #replace Pr by Nb Nb -0.37500000 -0.12500000 -0.25000000 -5.45700000 -2.72850000 -2.42012500 Nb 0.37500000 0.12500000 0.25000000 5.45700000 2.72850000 2.42012500 diff --git a/tests/QS/regtest-sym/c_17_PbO.inp b/tests/QS/regtest-sym/c_17_PbO.inp index 6c5f799c41..3c2a80a3d3 100644 --- a/tests/QS/regtest-sym/c_17_PbO.inp +++ b/tests/QS/regtest-sym/c_17_PbO.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Pb O & P4/nmm & #129 & tP4 & B10 - UNIT SCALED_ANGSTROM A 3.99980000 .00000000 .00000000 B .00000000 3.99980000 .00000000 C .00000000 .00000000 5.06540000 &END CELL &COORD + SCALED O .25000000 .75000000 .00000000 .99995000 2.99985000 .00000000 O .75000000 .25000000 .00000000 2.99985000 .99995000 .00000000 Pb .25000000 .25000000 .23420006 .99995000 .99995000 1.18631700 diff --git a/tests/QS/regtest-sym/c_17_PtS.inp b/tests/QS/regtest-sym/c_17_PtS.inp index 43c91ed613..89cc1a5234 100644 --- a/tests/QS/regtest-sym/c_17_PtS.inp +++ b/tests/QS/regtest-sym/c_17_PtS.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #P4_2/mmc-D_{4h}^9 #131 & tP4 & PtS & B17 - UNIT SCALED_ANGSTROM A 3.47010000 0.00000000 0.00000000 B 0.00000000 3.47010000 0.00000000 C 0.00000000 0.00000000 6.10920000 &END CELL &COORD + SCALED Pt 0.00000000 0.50000000 0.00000000 0.00000000 1.73505000 0.00000000 Pt 0.50000000 0.00000000 0.50000000 1.73505000 0.00000000 3.05460000 S 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.52730000 diff --git a/tests/QS/regtest-sym/c_17_SeTl.inp b/tests/QS/regtest-sym/c_17_SeTl.inp index 533f006c91..5154b6d270 100644 --- a/tests/QS/regtest-sym/c_17_SeTl.inp +++ b/tests/QS/regtest-sym/c_17_SeTl.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AlKTe_2 for SeTl & I4/mcm-D_{4h}^{18} #140 & tI16 & B37 & Pearson's Handbook V. I, p. 891 - UNIT SCALED_ANGSTROM A 8.77000000 0.00000000 0.00000000 B 0.00000000 8.77000000 0.00000000 C 4.38500000 4.38500000 3.35500000 &END CELL &COORD + SCALED K -0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 1.67750000 K 0.25000000 0.25000000 0.50000000 4.38500000 4.38500000 1.67750000 Al -0.25000000 0.25000000 0.50000000 0.00000000 4.38500000 1.67750000 diff --git a/tests/QS/regtest-sym/c_17_Si2U3.inp b/tests/QS/regtest-sym/c_17_Si2U3.inp index 1c07f8e8b0..e0abf05c24 100644 --- a/tests/QS/regtest-sym/c_17_Si2U3.inp +++ b/tests/QS/regtest-sym/c_17_Si2U3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Si_2 U_3 & P4/mbm-D_{4h}^5 #127 & tP10 & D5_a & Structure Reports, v. 11, p. 28 - UNIT SCALED_ANGSTROM A 7.32990000 0.00000000 0.00000000 B 0.00000000 7.32990000 0.00000000 C 0.00000000 0.00000000 3.90040000 &END CELL &COORD + SCALED #replace U by Cr Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Cr 0.50000000 0.50000000 0.00000000 3.66495000 3.66495000 0.00000000 diff --git a/tests/QS/regtest-sym/c_17_SiU3.inp b/tests/QS/regtest-sym/c_17_SiU3.inp index 5ee6e45def..28d2557d31 100644 --- a/tests/QS/regtest-sym/c_17_SiU3.inp +++ b/tests/QS/regtest-sym/c_17_SiU3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #SiU_3 & I4/mcm (#140) D_{4h}^{18} & tI16 & D0_c & Zachariasen, Am. Cryst. 2, 94 (1949) - UNIT SCALED_ANGSTROM A 6.02900000 0.00000000 0.00000000 B 0.00000000 6.02900000 0.00000000 C 3.01450000 3.01450000 4.34800000 &END CELL &COORD + SCALED #replace U by C C -0.25000000 -0.25000000 0.50000000 0.00000000 0.00000000 2.17400000 C 0.25000000 0.25000000 -0.50000000 0.00000000 0.00000000 -2.17400000 diff --git a/tests/QS/regtest-sym/c_17_TCC.inp b/tests/QS/regtest-sym/c_17_TCC.inp index 36b1620f29..c5ec4bcd85 100644 --- a/tests/QS/regtest-sym/c_17_TCC.inp +++ b/tests/QS/regtest-sym/c_17_TCC.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C in (I4/mmm; #139) Peter Schultz's 4-fold coordinated 4 member rings - UNIT SCALED_ANGSTROM A 4.33184000 .00000000 .00000000 B .00000000 4.33184000 .00000000 C 2.16592000 2.16592000 1.24346000 &END CELL &COORD + SCALED C .18033000 .18033000 .00000000 .78116071 .78116071 .00000000 C -.18033000 .18033000 .00000000 -.78116071 .78116071 .00000000 C -.18033000 -.18033000 .00000000 -.78116071 -.78116071 .00000000 diff --git a/tests/QS/regtest-sym/c_17_ThH2.inp b/tests/QS/regtest-sym/c_17_ThH2.inp index 369733b800..027985d440 100644 --- a/tests/QS/regtest-sym/c_17_ThH2.inp +++ b/tests/QS/regtest-sym/c_17_ThH2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Th H_2 & I4/mmm & #139 & D_{4h}^{17} & tI6 & L'2 - UNIT SCALED_ANGSTROM A 4.10000000 0.00000000 0.00000000 B 0.00000000 4.10000000 0.00000000 C 2.05000000 2.05000000 2.51500000 &END CELL &COORD + SCALED #replace Th by Zr Zr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 H -0.25000000 0.25000000 0.50000000 0.00000000 2.05000000 1.25750000 diff --git a/tests/QS/regtest-sym/c_17_V4Zn5.inp b/tests/QS/regtest-sym/c_17_V4Zn5.inp index 73214cdaad..821efbb8af 100644 --- a/tests/QS/regtest-sym/c_17_V4Zn5.inp +++ b/tests/QS/regtest-sym/c_17_V4Zn5.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #V_4 Zn_5 & I4/mmm-D_{4h}^{17} #139 (ahi) & tI18 & Pearson's Handbook IV, 5354 - UNIT SCALED_ANGSTROM A 8.91000000 0.00000000 0.00000000 B 0.00000000 8.91000000 0.00000000 C 4.45500000 4.45500000 1.61200000 &END CELL &COORD + SCALED Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Zn 0.32800000 0.32800000 0.00000000 2.92248000 2.92248000 0.00000000 Zn -0.32800000 -0.32800000 0.00000000 -2.92248000 -2.92248000 0.00000000 diff --git a/tests/QS/regtest-sym/c_17_aPa.inp b/tests/QS/regtest-sym/c_17_aPa.inp index fdded157f4..92fa8309f3 100644 --- a/tests/QS/regtest-sym/c_17_aPa.inp +++ b/tests/QS/regtest-sym/c_17_aPa.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Pa & I4/mmm-D_{4h}^{17} #139 & tI2 & A_a & Pearson (Alloys) 562 - UNIT SCALED_ANGSTROM A 3.92500000 0.00000000 0.00000000 B 0.00000000 3.92500000 0.00000000 C 1.96250000 1.96250000 1.61900000 &END CELL &COORD + SCALED #replace Pa by Ti Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD diff --git a/tests/QS/regtest-sym/c_17_anatase.inp b/tests/QS/regtest-sym/c_17_anatase.inp index c17bf990b2..22aee4398d 100644 --- a/tests/QS/regtest-sym/c_17_anatase.inp +++ b/tests/QS/regtest-sym/c_17_anatase.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #TiO_2 (Anatase) & I4_1/amd -- D_{4h}^{19} (#141) & tI6 & C5 & Horn et al., Z. - UNIT SCALED_ANGSTROM A 3.78420000 0.00000000 0.00000000 B 0.00000000 3.78420000 0.00000000 C 1.89210000 1.89210000 4.75730000 &END CELL &COORD + SCALED Ti -0.12500000 0.62500000 0.25000000 0.00000000 2.83815000 1.18932500 Ti 0.12500000 0.37500000 0.75000000 1.89210000 2.83815000 3.56797500 O -0.08310000 0.16690000 0.16620000 0.00000000 0.94605000 0.79066326 diff --git a/tests/QS/regtest-sym/c_17_bBeO.inp b/tests/QS/regtest-sym/c_17_bBeO.inp index 7e58978598..b7691ecdfa 100644 --- a/tests/QS/regtest-sym/c_17_bBeO.inp +++ b/tests/QS/regtest-sym/c_17_bBeO.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #beta-BeO & tP8 & P4_2/mnm - D_{4h}^{14} #136 (fg) & D. K. Smith et al., Acta Cryst. 18, 393 (1965) - UNIT SCALED_ANGSTROM A 4.75000000 0.00000000 0.00000000 B 0.00000000 4.75000000 0.00000000 C 0.00000000 0.00000000 2.74000000 &END CELL &COORD + SCALED O 0.33600000 0.33600000 0.00000000 1.59600000 1.59600000 0.00000000 O -0.33600000 -0.33600000 0.00000000 -1.59600000 -1.59600000 0.00000000 O 0.16400000 0.83600000 0.50000000 0.77900000 3.97100000 1.37000000 diff --git a/tests/QS/regtest-sym/c_17_bNp.inp b/tests/QS/regtest-sym/c_17_bNp.inp index d5bb84edf4..a0375fda30 100644 --- a/tests/QS/regtest-sym/c_17_bNp.inp +++ b/tests/QS/regtest-sym/c_17_bNp.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #beta-Np & P4/nmm (D^7_{4h}) #129 & tP4 & A_d & Donohue, p. 154 - UNIT SCALED_ANGSTROM A 4.89700000 .00000000 .00000000 B .00000000 4.89700000 .00000000 C .00000000 .00000000 3.38800000 &END CELL &COORD + SCALED #replace Np by Mn Mn .25000000 .75000000 .00000000 1.22425000 3.67275000 .00000000 Mn .75000000 .25000000 .00000000 3.67275000 1.22425000 .00000000 diff --git a/tests/QS/regtest-sym/c_17_bSn.inp b/tests/QS/regtest-sym/c_17_bSn.inp index c3b8de39f0..bf7f6a6e9c 100644 --- a/tests/QS/regtest-sym/c_17_bSn.inp +++ b/tests/QS/regtest-sym/c_17_bSn.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #A5 (beta-Sn) & tI4 & I4_1/amd (#141) & Pearson (Alloys) 311 - UNIT SCALED_ANGSTROM A 5.83200000 .00000000 .00000000 B .00000000 5.83200000 .00000000 C 2.91600000 2.91600000 1.59060000 &END CELL &COORD + SCALED Sn -.12500000 -.37500000 .25000000 .00000000 -1.45800000 .39765000 Sn .12500000 .37500000 -.25000000 .00000000 1.45800000 -.39765000 &END COORD diff --git a/tests/QS/regtest-sym/c_17_bU.inp b/tests/QS/regtest-sym/c_17_bU.inp index 63e7a0be50..6da414a9f9 100644 --- a/tests/QS/regtest-sym/c_17_bU.inp +++ b/tests/QS/regtest-sym/c_17_bU.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #beta-U & tP30 & P4_2/mnm -- D_{4h}^{14} (#136) & Donohue, p. 141 - UNIT SCALED_ANGSTROM A 10.75900000 0.00000000 0.00000000 B 0.00000000 10.75900000 0.00000000 C 0.00000000 0.00000000 5.65600000 &END CELL &COORD + SCALED #replace U by H H 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 2.82800000 H 0.50000000 0.50000000 0.00000000 5.37950000 5.37950000 0.00000000 diff --git a/tests/QS/regtest-sym/c_17_gCuTi.inp b/tests/QS/regtest-sym/c_17_gCuTi.inp index 880fee9f44..e3de5f638f 100644 --- a/tests/QS/regtest-sym/c_17_gCuTi.inp +++ b/tests/QS/regtest-sym/c_17_gCuTi.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #gamma CuTi & P4/nmm & #129 & tP4 & B11 - UNIT SCALED_ANGSTROM A 3.10800000 .00000000 .00000000 B .00000000 3.10800000 .00000000 C .00000000 .00000000 5.88700000 &END CELL &COORD + SCALED Cu -.25000000 .25000000 .10000000 -.77700000 .77700000 .58870000 Cu .25000000 -.25000000 -.10000000 .77700000 -.77700000 -.58870000 Ti -.25000000 .25000000 .64999151 -.77700000 .77700000 3.82650000 diff --git a/tests/QS/regtest-sym/c_17_rutile.inp b/tests/QS/regtest-sym/c_17_rutile.inp index f7558129ee..e07c61dabc 100644 --- a/tests/QS/regtest-sym/c_17_rutile.inp +++ b/tests/QS/regtest-sym/c_17_rutile.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #TiO_2 & P4_2/mnm-D_{4h}^14 #136 & Rutile & tP6 & C4 & Wyckoff Vol I. pp. 250-2 - UNIT SCALED_ANGSTROM A 4.59373000 0.00000000 0.00000000 B 0.00000000 4.59373000 0.00000000 C 0.00000000 0.00000000 2.95812000 &END CELL &COORD + SCALED Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ti 0.50000000 0.50000000 0.50000000 2.29686500 2.29686500 1.47906000 O 0.30530000 0.30530000 0.00000000 1.40246577 1.40246577 0.00000000 diff --git a/tests/QS/regtest-sym/c_17_sCrFe.inp b/tests/QS/regtest-sym/c_17_sCrFe.inp index 903bb87d6c..edff6709b2 100644 --- a/tests/QS/regtest-sym/c_17_sCrFe.inp +++ b/tests/QS/regtest-sym/c_17_sCrFe.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #sigma CrFe (disordered) & P4_2/mnm - D_{4h}^{14} #136 & D8_b & tP30 & Pearson's - UNIT SCALED_ANGSTROM A 8.79660000 0.00000000 0.00000000 B 0.00000000 8.79660000 0.00000000 C 0.00000000 0.00000000 4.55820000 &END CELL &COORD + SCALED Pd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Pd 0.50000000 0.50000000 0.50000000 4.39830000 4.39830000 2.27910000 Rh 0.39864000 0.39864000 0.00000000 3.50667662 3.50667662 0.00000000 diff --git a/tests/QS/regtest-sym/c_17_zircon.inp b/tests/QS/regtest-sym/c_17_zircon.inp index 6ef1b226f4..813e75ea76 100644 --- a/tests/QS/regtest-sym/c_17_zircon.inp +++ b/tests/QS/regtest-sym/c_17_zircon.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Zr Si O_4 & Zircon & I4_1/amd & D_{4h}^{19} & #141 & cP12 & Robinson et al. Ame - UNIT SCALED_ANGSTROM A 6.60700000 0.00000000 0.00000000 B 0.00000000 6.60700000 0.00000000 C 3.30350000 3.30350000 2.99100000 &END CELL &COORD + SCALED Zr -0.12500000 -0.37500000 0.25000000 0.00000000 -1.65175000 0.74775000 Zr 0.12500000 0.37500000 -0.25000000 0.00000000 1.65175000 -0.74775000 Si -0.37500000 -0.12500000 -0.25000000 -3.30350000 -1.65175000 -0.74775000 diff --git a/tests/QS/regtest-sym/c_1_AsKSe2.inp b/tests/QS/regtest-sym/c_1_AsKSe2.inp index db5c367919..7165ef67c2 100644 --- a/tests/QS/regtest-sym/c_1_AsKSe2.inp +++ b/tests/QS/regtest-sym/c_1_AsKSe2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AsKSe_2 & P1 (#1, C^1_1) & aP16 & Pearson's Handbook I, 1164 - UNIT SCALED_ANGSTROM A 6.55800000 0.00000000 0.00000000 B -2.29693588 12.41734551 0.00000000 C -1.97409838 -1.57179078 6.04874577 &END CELL &COORD + SCALED As 0.59500000 0.17700000 0.85030000 1.81687650 0.86137646 5.14324853 As 0.45560000 0.44240000 0.87740000 0.23958645 4.11434442 5.30716954 As 0.28840000 0.67670000 0.15500000 0.03100544 8.15919014 0.93755559 diff --git a/tests/QS/regtest-sym/c_1_FeS2.inp b/tests/QS/regtest-sym/c_1_FeS2.inp index 28f0358c8e..2aa254aa43 100644 --- a/tests/QS/regtest-sym/c_1_FeS2.inp +++ b/tests/QS/regtest-sym/c_1_FeS2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #FeS_2 & P1 (#1, C^1_1) & aP12 - UNIT SCALED_ANGSTROM A 5.41700000 0.00000000 0.00000000 B 0.00000000 5.41700000 0.00000000 C 0.00000000 0.00000000 5.41700000 &END CELL &COORD + SCALED Fe 0.00100000 0.00200000 0.00300000 0.00541700 0.01083400 0.01625100 Fe 0.49660000 0.00010000 0.50360000 2.69008220 0.00054170 2.72800120 Fe 0.50010000 0.50200000 0.00110000 2.70904170 2.71933400 0.00595870 diff --git a/tests/QS/regtest-sym/c_21_CrSi2.inp b/tests/QS/regtest-sym/c_21_CrSi2.inp index 114dd262c4..12820aa80d 100644 --- a/tests/QS/regtest-sym/c_21_CrSi2.inp +++ b/tests/QS/regtest-sym/c_21_CrSi2.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #CrSi_2 & Use Ge_2 Ta parameters & P6_222 (#180, D^4_6) & hP9 & C40 - UNIT SCALED_ANGSTROM A 2.46900000 -4.27643344 0.00000000 B 2.46900000 4.27643344 0.00000000 C 0.00000000 0.00000000 6.73000000 &END CELL &COORD + SCALED Ta 0.50000000 0.00000000 0.50000000 1.23450000 -2.13821672 3.36500000 Ta 0.00000000 0.50000000 0.16666667 1.23450000 2.13821672 1.12166669 Ta 0.50000000 0.50000000 0.83333333 2.46900000 0.00000000 5.60833331 diff --git a/tests/QS/regtest-sym/c_21_Mg2Ni.inp b/tests/QS/regtest-sym/c_21_Mg2Ni.inp index 07a3a04460..15cf903dc2 100644 --- a/tests/QS/regtest-sym/c_21_Mg2Ni.inp +++ b/tests/QS/regtest-sym/c_21_Mg2Ni.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mg_2 Ni & P6_222-D_6^4 #180 & hP18 & Villars and Calvert, Pearson's Handbook IV - UNIT SCALED_ANGSTROM A 2.60535000 -4.51259857 0.00000000 B 2.60535000 4.51259857 0.00000000 C 0.00000000 0.00000000 13.24370000 &END CELL &COORD + SCALED Ni 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 6.62185000 Ni 0.00000000 0.00000000 0.16666667 0.00000000 0.00000000 2.20728334 Ni 0.00000000 0.00000000 -0.16666667 0.00000000 0.00000000 -2.20728334 diff --git a/tests/QS/regtest-sym/c_21_bainite.inp b/tests/QS/regtest-sym/c_21_bainite.inp index 98ecf825a6..e79a248e91 100644 --- a/tests/QS/regtest-sym/c_21_bainite.inp +++ b/tests/QS/regtest-sym/c_21_bainite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Bainite (Fe_3C) & P6_322 & #182 D_6^6 & hP8 - UNIT SCALED_ANGSTROM A 2.38350000 -4.12834310 0.00000000 B 2.38350000 4.12834310 0.00000000 C 0.00000000 0.00000000 4.35400000 &END CELL &COORD + SCALED C 0.33333330 0.66666670 0.75000000 2.38350000 1.37611464 3.26550000 C 0.66666670 0.33333330 0.25000000 2.38350000 -1.37611464 1.08850000 Fe 0.33300000 0.00000000 0.00000000 0.79370550 -1.37473825 0.00000000 diff --git a/tests/QS/regtest-sym/c_21_bquartz.inp b/tests/QS/regtest-sym/c_21_bquartz.inp index 6d29b1db99..1ed245f75a 100644 --- a/tests/QS/regtest-sym/c_21_bquartz.inp +++ b/tests/QS/regtest-sym/c_21_bquartz.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #SiO_2 & beta quartz & P6_{2}22-D_6^4 #180 (cj) & hP9 & Kihara, European J. of Mineralogy 2, 63 (1990) & T = 848 K - UNIT SCALED_ANGSTROM A 2.49825000 -4.32709593 0.00000000 B 2.49825000 4.32709593 0.00000000 C 0.00000000 0.00000000 5.45700000 &END CELL &COORD + SCALED Si 0.50000000 0.00000000 0.00000000 1.24912500 -2.16354796 0.00000000 Si 0.00000000 0.50000000 0.66666667 1.24912500 2.16354796 3.63800002 Si 0.50000000 0.50000000 0.33333333 2.49825000 0.00000000 1.81899998 diff --git a/tests/QS/regtest-sym/c_22_Al5C3N.inp b/tests/QS/regtest-sym/c_22_Al5C3N.inp index 007321fbac..cb22aa4b4e 100644 --- a/tests/QS/regtest-sym/c_22_Al5C3N.inp +++ b/tests/QS/regtest-sym/c_22_Al5C3N.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al_5 C_3 N & E9_4 & P6_3mc-C_{6v}^4 #186 & cP18 & Strukturbericht III pp. 73-4 - UNIT SCALED_ANGSTROM A 1.64000000 -2.84056332 0.00000000 B 1.64000000 2.84056332 0.00000000 C 0.00000000 0.00000000 21.55000000 &END CELL &COORD + SCALED Al 0.00000000 0.00000000 0.15000000 0.00000000 0.00000000 3.23250000 Al 0.00000000 0.00000000 0.65000000 0.00000000 0.00000000 14.00750000 Al 0.33333333 0.66666667 0.04450000 1.64000000 0.94685444 0.95897500 diff --git a/tests/QS/regtest-sym/c_22_BN.inp b/tests/QS/regtest-sym/c_22_BN.inp index c97883c0ad..0e934552ec 100644 --- a/tests/QS/regtest-sym/c_22_BN.inp +++ b/tests/QS/regtest-sym/c_22_BN.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #BN (old structure) & P6_3mc & C_{6h}^4 & #186 & hP4 & B12 & Structure Reports 18, 125-6 (1941) & with exagerated z - UNIT SCALED_ANGSTROM A 1.25500000 -2.17372376 0.00000000 B 1.25500000 2.17372376 0.00000000 C 0.00000000 0.00000000 6.70000000 &END CELL &COORD + SCALED N 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 N 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.35000000 B 0.33333333 0.66666667 0.10000000 1.25500000 0.72457459 0.67000000 diff --git a/tests/QS/regtest-sym/c_22_bgraphite.inp b/tests/QS/regtest-sym/c_22_bgraphite.inp index a86b41b719..47833c225e 100644 --- a/tests/QS/regtest-sym/c_22_bgraphite.inp +++ b/tests/QS/regtest-sym/c_22_bgraphite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Graphite (buckled hexagonal) & P6_3mc & C_{6h}^4 & #186 & hP4 & Wyckoff Vol. I, p. 26 - UNIT SCALED_ANGSTROM A 1.22800000 -2.12695839 0.00000000 B 1.22800000 2.12695839 0.00000000 C 0.00000000 0.00000000 6.69600000 &END CELL &COORD + SCALED C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 C 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.34800000 C 0.33333333 0.66666667 0.10000000 1.22800000 0.70898613 0.66960000 diff --git a/tests/QS/regtest-sym/c_22_moissanite4.inp b/tests/QS/regtest-sym/c_22_moissanite4.inp index 5c308349a1..2e9aa869d2 100644 --- a/tests/QS/regtest-sym/c_22_moissanite4.inp +++ b/tests/QS/regtest-sym/c_22_moissanite4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CSi (Moissanite-4H) & P6_3mc-C_{6v}^4 #186 & hP8 & Bauer et al., Acta Cryst A 57, 60 (2001) - UNIT SCALED_ANGSTROM A 1.54025500 -2.66779992 0.00000000 B 1.54025500 2.66779992 0.00000000 C 0.00000000 0.00000000 10.08480000 &END CELL &COORD + SCALED Si 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Si 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 5.04240000 C 0.00000000 0.00000000 0.18750000 0.00000000 0.00000000 1.89090000 diff --git a/tests/QS/regtest-sym/c_22_moissanite6.inp b/tests/QS/regtest-sym/c_22_moissanite6.inp index 54ba68b8ac..ba120b308f 100644 --- a/tests/QS/regtest-sym/c_22_moissanite6.inp +++ b/tests/QS/regtest-sym/c_22_moissanite6.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CSi (Moissanite-6H) P6_3mc (C^4_{6v}, #186) & hP12 & W subs for Si - UNIT SCALED_ANGSTROM A 1.54035000 -2.66796446 .00000000 B 1.54035000 2.66796446 .00000000 C .00000000 .00000000 15.11740000 &END CELL &COORD + SCALED C .00000000 .00000000 .12540000 .00000000 .00000000 1.89572196 C .00000000 .00000000 .62540000 .00000000 .00000000 9.45442196 W .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 diff --git a/tests/QS/regtest-sym/c_22_wurzite.inp b/tests/QS/regtest-sym/c_22_wurzite.inp index fd9ee777ce..590ed017cc 100644 --- a/tests/QS/regtest-sym/c_22_wurzite.inp +++ b/tests/QS/regtest-sym/c_22_wurzite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Wurtzite & B4 & ZnS & P6_3mc #186 & hP4 - UNIT SCALED_ANGSTROM A 1.91135000 -3.31055531 0.00000000 B 1.91135000 3.31055531 0.00000000 C 0.00000000 0.00000000 6.26070000 &END CELL &COORD + SCALED Zn 0.33333333 0.66666667 0.00000000 1.91135000 1.10351844 0.00000000 Zn 0.66666667 0.33333333 0.50000000 1.91135000 -1.10351844 3.13035000 S 0.33333333 0.66666667 0.37480000 1.91135000 1.10351844 2.34651036 diff --git a/tests/QS/regtest-sym/c_23_Fe2P.inp b/tests/QS/regtest-sym/c_23_Fe2P.inp index c3f2754074..6bb2ff7c57 100644 --- a/tests/QS/regtest-sym/c_23_Fe2P.inp +++ b/tests/QS/regtest-sym/c_23_Fe2P.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Fe_2P & C22 & hP9 & P(-6)2m-D_{3h}^3 #183 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 2.93375000 -5.08140406 0.00000000 B 2.93375000 5.08140406 0.00000000 C 0.00000000 0.00000000 3.45810000 &END CELL &COORD + SCALED P 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 1.72905000 P 0.33333333 0.66666667 0.00000000 2.93375000 1.69380135 0.00000000 P 0.66666667 0.33333333 0.00000000 2.93375000 -1.69380135 0.00000000 diff --git a/tests/QS/regtest-sym/c_23_KAgCN2.inp b/tests/QS/regtest-sym/c_23_KAgCN2.inp index a9de1fadb1..245002e792 100644 --- a/tests/QS/regtest-sym/c_23_KAgCN2.inp +++ b/tests/QS/regtest-sym/c_23_KAgCN2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #KAg(CN)_2 & P(-3)1c-D_{3d}^2 #163 & hP36 & F5_10 & Strukturbereicht III p. 82-3 - UNIT SCALED_ANGSTROM A 3.69200000 -6.39473158 0.00000000 B 3.69200000 6.39473158 0.00000000 C 0.00000000 0.00000000 17.55000000 &END CELL &COORD + SCALED K 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 K 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 8.77500000 K 0.33333333 0.66666667 0.01000000 3.69200000 2.13157719 0.17550000 diff --git a/tests/QS/regtest-sym/c_23_calcite.inp b/tests/QS/regtest-sym/c_23_calcite.inp index 4b82a65c16..e87d0bd6c3 100644 --- a/tests/QS/regtest-sym/c_23_calcite.inp +++ b/tests/QS/regtest-sym/c_23_calcite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CaCO_3 & R(-3)c [D^6_{3d}] (#167) & hR10 & calcite & Rhombohedral Lattice - UNIT SCALED_ANGSTROM A 2.87538675 .00000000 5.67289618 B -1.43769337 2.49015797 5.67289618 C -1.43769337 -2.49015797 5.67289618 &END CELL &COORD + SCALED Ca .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Ca .50000000 .50000000 .50000000 .00000000 .00000000 8.50934427 C .25000000 .25000000 .25000000 .00000000 .00000000 4.25467213 diff --git a/tests/QS/regtest-sym/c_24_AlB4Mg.inp b/tests/QS/regtest-sym/c_24_AlB4Mg.inp index 37fd261b1c..9be5d8b1cf 100644 --- a/tests/QS/regtest-sym/c_24_AlB4Mg.inp +++ b/tests/QS/regtest-sym/c_24_AlB4Mg.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #AlB_4Mg & P6/mmm - D_{6h}^1 (#191) & hP6 & cond-mat/0204015 - UNIT SCALED_ANGSTROM A 1.52218000 -2.63649310 0.00000000 B 1.52218000 2.63649310 0.00000000 C 0.00000000 0.00000000 6.71248000 &END CELL &COORD + SCALED Al 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Mg 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.35624000 B 0.33333333 0.66666667 0.24130000 1.52218000 0.87883103 1.61972142 diff --git a/tests/QS/regtest-sym/c_24_AlCCr2.inp b/tests/QS/regtest-sym/c_24_AlCCr2.inp index 557e30f7e9..0077e37a98 100644 --- a/tests/QS/regtest-sym/c_24_AlCCr2.inp +++ b/tests/QS/regtest-sym/c_24_AlCCr2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AlCCr2 & P6_3/mmc & #194 & D_{6h}^4 & hP8 - UNIT SCALED_ANGSTROM A 1.43000000 -2.47683265 0.00000000 B 1.43000000 2.47683265 0.00000000 C 0.00000000 0.00000000 12.82000000 &END CELL &COORD + SCALED C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 C 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 6.41000000 Al 0.66666667 0.33333333 0.25000000 1.43000000 -0.82561088 3.20500000 diff --git a/tests/QS/regtest-sym/c_24_AlN3Ti4.inp b/tests/QS/regtest-sym/c_24_AlN3Ti4.inp index cc667cab4a..0d4eb78521 100644 --- a/tests/QS/regtest-sym/c_24_AlN3Ti4.inp +++ b/tests/QS/regtest-sym/c_24_AlN3Ti4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al N_3 Ti_4 & P6_3/mmc & #194 & D_{6h}^4 & hP16 & MAX phase - UNIT SCALED_ANGSTROM A 1.49400000 -2.58768391 0.00000000 B 1.49400000 2.58768391 0.00000000 C 0.00000000 0.00000000 23.37200000 &END CELL &COORD + SCALED N 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 N 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 11.68600000 Al 0.33333333 0.66666667 0.25000000 1.49400000 0.86256130 5.84300000 diff --git a/tests/QS/regtest-sym/c_24_AsTi.inp b/tests/QS/regtest-sym/c_24_AsTi.inp index 43ee965f5c..f4f16ac93b 100644 --- a/tests/QS/regtest-sym/c_24_AsTi.inp +++ b/tests/QS/regtest-sym/c_24_AsTi.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AsTi & P6_3/mmc-D_{6h}^4 #194 & hP8 & B_i & Wyckoff Vol I, 148 - UNIT SCALED_ANGSTROM A 1.82100000 -3.15406452 0.00000000 B 1.82100000 3.15406452 0.00000000 C 0.00000000 0.00000000 12.06400000 &END CELL &COORD + SCALED As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 As 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 6.03200000 As 0.66666667 0.33333333 0.25000000 1.82100000 -1.05135484 3.01600000 diff --git a/tests/QS/regtest-sym/c_24_BNk.inp b/tests/QS/regtest-sym/c_24_BNk.inp index 35e1b1a786..a05ca9cdfa 100644 --- a/tests/QS/regtest-sym/c_24_BNk.inp +++ b/tests/QS/regtest-sym/c_24_BNk.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #BN & P6_3/mmc & D_{6h}^4 & #194 & B_k & hP4 - UNIT SCALED_ANGSTROM A 1.25200000 -2.16852761 0.00000000 B 1.25200000 2.16852761 0.00000000 C 0.00000000 0.00000000 6.66120000 &END CELL &COORD + SCALED B 0.33333333 0.66666667 0.25000000 1.25200000 0.72284254 1.66530000 B 0.66666667 0.33333333 0.75000000 1.25200000 -0.72284254 4.99590000 N 0.66666667 0.33333333 0.25000000 1.25200000 -0.72284254 1.66530000 diff --git a/tests/QS/regtest-sym/c_24_CMo.inp b/tests/QS/regtest-sym/c_24_CMo.inp index 29acc655d7..86ff87225b 100644 --- a/tests/QS/regtest-sym/c_24_CMo.inp +++ b/tests/QS/regtest-sym/c_24_CMo.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CMo & P6_3/mmc & #194 & D_{6h}^4 & hP12 - UNIT SCALED_ANGSTROM A 1.50500000 -2.60673647 0.00000000 B 1.50500000 2.60673647 0.00000000 C 0.00000000 0.00000000 14.61000000 &END CELL &COORD + SCALED C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 C 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 7.30500000 Mo 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 3.65250000 diff --git a/tests/QS/regtest-sym/c_24_CaCu5.inp b/tests/QS/regtest-sym/c_24_CaCu5.inp index 0ba918e79e..4b4dc98909 100644 --- a/tests/QS/regtest-sym/c_24_CaCu5.inp +++ b/tests/QS/regtest-sym/c_24_CaCu5.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #CaCu_5 & P6/mmm (#191) D_{6h}^1 & hR6 & D2_d - UNIT SCALED_ANGSTROM A 2.54100000 -4.40114110 0.00000000 B 2.54100000 4.40114110 0.00000000 C 0.00000000 0.00000000 4.07800000 &END CELL &COORD + SCALED Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Cu 0.33333333 0.66666667 0.00000000 2.54100000 1.46704703 0.00000000 Cu 0.66666667 0.33333333 0.00000000 2.54100000 -1.46704703 0.00000000 diff --git a/tests/QS/regtest-sym/c_24_CaIn2.inp b/tests/QS/regtest-sym/c_24_CaIn2.inp index 148e74ee8d..0f18dafe6f 100644 --- a/tests/QS/regtest-sym/c_24_CaIn2.inp +++ b/tests/QS/regtest-sym/c_24_CaIn2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CaIn_2 & P6_3/mmc-D_{6h}^4 #194 & hP6 & Pearson, Alloys, pp. 499-500 - UNIT SCALED_ANGSTROM A 2.44750000 -4.23919435 0.00000000 B 2.44750000 4.23919435 0.00000000 C 0.00000000 0.00000000 7.75000000 &END CELL &COORD + SCALED Ca 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.93750000 Ca 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 5.81250000 In 0.33333333 0.66666667 0.04500000 2.44750000 1.41306481 0.34875000 diff --git a/tests/QS/regtest-sym/c_24_CoSn.inp b/tests/QS/regtest-sym/c_24_CoSn.inp index fb509dc85c..e46fbb54b4 100644 --- a/tests/QS/regtest-sym/c_24_CoSn.inp +++ b/tests/QS/regtest-sym/c_24_CoSn.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #CoSn & P6/mmm (#191) D_{6h}^1 & hP6 & B35 - UNIT SCALED_ANGSTROM A 2.63400000 -4.56222183 0.00000000 B 2.63400000 4.56222183 0.00000000 C 0.00000000 0.00000000 4.24900000 &END CELL &COORD + SCALED Sn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Sn 0.33333333 0.66666667 0.50000000 2.63400000 1.52074061 2.12450000 Sn 0.66666667 0.33333333 0.50000000 2.63400000 -1.52074061 2.12450000 diff --git a/tests/QS/regtest-sym/c_24_Ctb.inp b/tests/QS/regtest-sym/c_24_Ctb.inp index 131bd34764..0e87ed2b38 100644 --- a/tests/QS/regtest-sym/c_24_Ctb.inp +++ b/tests/QS/regtest-sym/c_24_Ctb.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C in (P6_3/mmc; #194) Peter Schultz's 4-fold coordinated 3 member rings - UNIT SCALED_ANGSTROM A 2.20825700 -3.82481300 .00000000 B 2.20825700 3.82481300 .00000000 C .00000000 .00000000 2.51034600 &END CELL &COORD + SCALED C .44783900 .89567800 .25000000 2.96683082 1.71290043 .62758650 C -.89567800 -.44783900 .25000000 -2.96683082 1.71290043 .62758650 C .44783900 -.44783900 .25000000 .00000000 -3.42580086 .62758650 diff --git a/tests/QS/regtest-sym/c_24_Cu2Te.inp b/tests/QS/regtest-sym/c_24_Cu2Te.inp index ed995a5018..ea85bbdbf2 100644 --- a/tests/QS/regtest-sym/c_24_Cu2Te.inp +++ b/tests/QS/regtest-sym/c_24_Cu2Te.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cu_2 Te & P6/mmm & #191 & tP6 & C_h - UNIT SCALED_ANGSTROM A 2.11850000 -3.66934964 .00000000 B 2.11850000 3.66934964 .00000000 C .00000000 .00000000 7.27400000 &END CELL &COORD + SCALED Te .00000000 .00000000 .30600000 .00000000 .00000000 2.22584400 Te .00000000 .00000000 -.30600000 .00000000 .00000000 -2.22584400 Cu .33333333 .66666667 .16000000 2.11850000 1.22311655 1.16384000 diff --git a/tests/QS/regtest-sym/c_24_CuS.inp b/tests/QS/regtest-sym/c_24_CuS.inp index 6290718080..5afa6fc2fb 100644 --- a/tests/QS/regtest-sym/c_24_CuS.inp +++ b/tests/QS/regtest-sym/c_24_CuS.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CuS & P6_3/mmc (#194, D^4_{6h}) & hP12 & B18 - UNIT SCALED_ANGSTROM A 1.87850000 -3.25365744 0.00000000 B 1.87850000 3.25365744 0.00000000 C 0.00000000 0.00000000 16.19100000 &END CELL &COORD + SCALED S 0.33333333 0.66666667 0.25000000 1.87850000 1.08455248 4.04775000 S 0.66666667 0.33333333 0.75000000 1.87850000 -1.08455248 12.14325000 Cu 0.33333333 0.66666667 0.75000000 1.87850000 1.08455248 12.14325000 diff --git a/tests/QS/regtest-sym/c_24_InNi2.inp b/tests/QS/regtest-sym/c_24_InNi2.inp index dfd0228552..b06cdfa93f 100644 --- a/tests/QS/regtest-sym/c_24_InNi2.inp +++ b/tests/QS/regtest-sym/c_24_InNi2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #InNi_2 & P6_3/mmc-D_{6h}^4 #194 & hP6 & B8_2 & Pearson, Alloys, p. 530 - UNIT SCALED_ANGSTROM A 2.08950000 -3.61912016 0.00000000 B 2.08950000 3.61912016 0.00000000 C 0.00000000 0.00000000 5.13100000 &END CELL &COORD + SCALED Ni 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ni 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 2.56550000 In 0.33333333 0.66666667 0.25000000 2.08950000 1.20637341 1.28275000 diff --git a/tests/QS/regtest-sym/c_24_Li3N.inp b/tests/QS/regtest-sym/c_24_Li3N.inp index 014811977c..89c7f85313 100644 --- a/tests/QS/regtest-sym/c_24_Li3N.inp +++ b/tests/QS/regtest-sym/c_24_Li3N.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Li_3 N & P6/mmm-D_{6h}^1 #191 & hP4 & Pearson, Alloys, p 503 - UNIT SCALED_ANGSTROM A 1.83250000 -3.17398310 0.00000000 B 1.83250000 3.17398310 0.00000000 C 0.00000000 0.00000000 3.89000000 &END CELL &COORD + SCALED N 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Li 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 1.94500000 Li 0.33333333 0.66666667 0.00000000 1.83250000 1.05799439 0.00000000 diff --git a/tests/QS/regtest-sym/c_24_LiBC.inp b/tests/QS/regtest-sym/c_24_LiBC.inp index 55d29525da..9aa57987af 100644 --- a/tests/QS/regtest-sym/c_24_LiBC.inp +++ b/tests/QS/regtest-sym/c_24_LiBC.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #LiBC & P6_3/mmc-D_{6h}^4 #194 (acd) & hP6 & W\"orle et al., Z. Anorg. Allg. Che - UNIT SCALED_ANGSTROM A 1.37500000 -2.38156986 0.00000000 B 1.37500000 2.38156986 0.00000000 C 0.00000000 0.00000000 7.05800000 &END CELL &COORD + SCALED Li 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Li 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3.52900000 B 0.33333333 0.66666667 0.25000000 1.37500000 0.79385662 1.76450000 diff --git a/tests/QS/regtest-sym/c_24_MoS2.inp b/tests/QS/regtest-sym/c_24_MoS2.inp index a85cb48c9d..7fad07b8a9 100644 --- a/tests/QS/regtest-sym/c_24_MoS2.inp +++ b/tests/QS/regtest-sym/c_24_MoS2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #MoS_2 & C7 & hP6 & P6_3/mmc-D_{6h}^4 #194 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 1.58000000 -2.73664028 0.00000000 B 1.58000000 2.73664028 0.00000000 C 0.00000000 0.00000000 12.29000000 &END CELL &COORD + SCALED Mo 0.33333333 0.66666667 0.25000000 1.58000000 0.91221343 3.07250000 Mo 0.66666667 0.33333333 0.75000000 1.58000000 -0.91221343 9.21750000 S 0.33333333 0.66666667 0.62000000 1.58000000 0.91221343 7.61980000 diff --git a/tests/QS/regtest-sym/c_24_Na3As.inp b/tests/QS/regtest-sym/c_24_Na3As.inp index 0ce069a6b0..453aaa7f07 100644 --- a/tests/QS/regtest-sym/c_24_Na3As.inp +++ b/tests/QS/regtest-sym/c_24_Na3As.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Na_3 As & P6_3/mmc & #194 & hcp & hP8 & D0_18 - UNIT SCALED_ANGSTROM A 2.54400000 -4.40633725 .00000000 B 2.54400000 4.40633725 .00000000 C .00000000 .00000000 8.98200000 &END CELL &COORD + SCALED As .33333333 .66666667 .25000000 2.54400000 1.46877911 2.24550000 As .66666667 .33333333 .75000000 2.54400000 -1.46877911 6.73650000 Na .00000000 .00000000 .25000000 .00000000 .00000000 2.24550000 diff --git a/tests/QS/regtest-sym/c_24_Ni3Sn.inp b/tests/QS/regtest-sym/c_24_Ni3Sn.inp index 7db0708734..be719ec640 100644 --- a/tests/QS/regtest-sym/c_24_Ni3Sn.inp +++ b/tests/QS/regtest-sym/c_24_Ni3Sn.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ni_3 Sn & P6_3/mmc & #194 & hcp & hP8 & D0_19 - UNIT SCALED_ANGSTROM A 2.63750000 -4.56828400 .00000000 B 2.63750000 4.56828400 .00000000 C .00000000 .00000000 4.23400000 &END CELL &COORD + SCALED Sn .33333333 .66666667 .25000000 2.63750000 1.52276136 1.05850000 Sn .66666667 .33333333 .75000000 2.63750000 -1.52276136 3.17550000 Ni .83300000 .66600000 .25000000 3.95361250 -.76290343 1.05850000 diff --git a/tests/QS/regtest-sym/c_24_NiAs.inp b/tests/QS/regtest-sym/c_24_NiAs.inp index d5474cff74..0231d86765 100644 --- a/tests/QS/regtest-sym/c_24_NiAs.inp +++ b/tests/QS/regtest-sym/c_24_NiAs.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AsNi & P6_3/mmc-D_{6h}^4 #194 & hP4 & B8_2 & Pearson, Alloys, p. 452 - UNIT SCALED_ANGSTROM A 1.80950000 -3.13414594 0.00000000 B 1.80950000 3.13414594 0.00000000 C 0.00000000 0.00000000 5.03400000 &END CELL &COORD + SCALED Ni 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ni 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 2.51700000 As 0.33333333 0.66666667 0.25000000 1.80950000 1.04471533 1.25850000 diff --git a/tests/QS/regtest-sym/c_24_W2B5.inp b/tests/QS/regtest-sym/c_24_W2B5.inp index e48eac030e..bdf2556241 100644 --- a/tests/QS/regtest-sym/c_24_W2B5.inp +++ b/tests/QS/regtest-sym/c_24_W2B5.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #W_2 B_5 & P6_3/mmc-D_{6h}^4 #194 & D8_h & hP14 & Wyckoff, Vol. II, pp. 188-9 - UNIT SCALED_ANGSTROM A 1.49100000 -2.58248775 0.00000000 B 1.49100000 2.58248775 0.00000000 C 0.00000000 0.00000000 13.87000000 &END CELL &COORD + SCALED B 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 6.93500000 B 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 3.46750000 diff --git a/tests/QS/regtest-sym/c_24_aLa.inp b/tests/QS/regtest-sym/c_24_aLa.inp index 28e01b0ba6..a47a9105dd 100644 --- a/tests/QS/regtest-sym/c_24_aLa.inp +++ b/tests/QS/regtest-sym/c_24_aLa.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha La & P6_3/mmc (#194) & hP4 & A3' & Donohue, p. 87 - UNIT SCALED_ANGSTROM A 1.88500000 -3.26491577 .00000000 B 1.88500000 3.26491577 .00000000 C .00000000 .00000000 12.15900000 &END CELL &COORD + SCALED La .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 La .00000000 .00000000 .50000000 .00000000 .00000000 6.07950000 La .33333333 .66666667 .25000000 1.88500000 1.08830526 3.03975000 diff --git a/tests/QS/regtest-sym/c_24_graphite.inp b/tests/QS/regtest-sym/c_24_graphite.inp index 3f1558a62b..2cddefdba1 100644 --- a/tests/QS/regtest-sym/c_24_graphite.inp +++ b/tests/QS/regtest-sym/c_24_graphite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Graphite (unbuckled hexagonal) & P6_3/mmc & D_{6h}^4 & #194 & A9 & hP4 & Wyckoff Vol. I, p. 26 - UNIT SCALED_ANGSTROM A 1.22800000 -2.12695839 0.00000000 B 1.22800000 2.12695839 0.00000000 C 0.00000000 0.00000000 6.69600000 &END CELL &COORD + SCALED C 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.67400000 C 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 5.02200000 C 0.33333333 0.66666667 0.25000000 1.22800000 0.70898613 1.67400000 diff --git a/tests/QS/regtest-sym/c_24_hcpA3.inp b/tests/QS/regtest-sym/c_24_hcpA3.inp index 4ee4d69afe..4932e7f0a6 100644 --- a/tests/QS/regtest-sym/c_24_hcpA3.inp +++ b/tests/QS/regtest-sym/c_24_hcpA3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mg & P6_3/mmc-D_{6h}^4 #194 & hP2 & A3 & Ashcroft and Mermin, 77 - UNIT SCALED_ANGSTROM A 1.60500000 -2.77994155 0.00000000 B 1.60500000 2.77994155 0.00000000 C 0.00000000 0.00000000 5.21000000 &END CELL &COORD + SCALED Mg 0.33333333 0.66666667 0.25000000 1.60500000 0.92664718 1.30250000 Mg 0.66666667 0.33333333 0.75000000 1.60500000 -0.92664718 3.90750000 &END COORD diff --git a/tests/QS/regtest-sym/c_24_idealo.inp b/tests/QS/regtest-sym/c_24_idealo.inp index 032de0e049..825e268bdc 100644 --- a/tests/QS/regtest-sym/c_24_idealo.inp +++ b/tests/QS/regtest-sym/c_24_idealo.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #AlB_2 & P6/mmm-D_{6h}^1 #191 & hP3 & C32 & hexagonal omega & Pearson's Handbook Vol. I, p 656 - UNIT SCALED_ANGSTROM A 1.50250000 -2.60240634 .00000000 B 1.50250000 2.60240634 .00000000 C .00000000 .00000000 3.25700000 &END CELL &COORD + SCALED Al .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 B .33333333 .66666667 .50000000 1.50250000 .86746878 1.62850000 B .66666667 .33333333 .50000000 1.50250000 -.86746878 1.62850000 diff --git a/tests/QS/regtest-sym/c_24_lavesC14.inp b/tests/QS/regtest-sym/c_24_lavesC14.inp index 6a949c5ee5..2db25a327f 100644 --- a/tests/QS/regtest-sym/c_24_lavesC14.inp +++ b/tests/QS/regtest-sym/c_24_lavesC14.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mg Zn_2 & P6_3/mmc-D_{6h}^4 #194 & hP12 & C14 & Laves & Pearson, Alloys, p 657 - UNIT SCALED_ANGSTROM A 2.59000000 -4.48601159 0.00000000 B 2.59000000 4.48601159 0.00000000 C 0.00000000 0.00000000 8.52000000 &END CELL &COORD + SCALED Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Zn 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 4.26000000 Zn -0.16988417 -0.33976834 0.25000000 -1.32000000 -0.76210236 2.13000000 diff --git a/tests/QS/regtest-sym/c_24_lavesC36.inp b/tests/QS/regtest-sym/c_24_lavesC36.inp index c43a1a4821..caa9becf35 100644 --- a/tests/QS/regtest-sym/c_24_lavesC36.inp +++ b/tests/QS/regtest-sym/c_24_lavesC36.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mg Ni_2 & P6_3/mmc-D_{6h}^4 #194 & hP24 & C36 & Laves & Pearson, Alloys, p 660 - UNIT SCALED_ANGSTROM A 2.40750000 -4.16991232 0.00000000 B 2.40750000 4.16991232 0.00000000 C 0.00000000 0.00000000 15.80000000 &END CELL &COORD + SCALED Mg 0.00000000 0.00000000 0.09335443 0.00000000 0.00000000 1.47499999 Mg 0.00000000 0.00000000 -0.09335443 0.00000000 0.00000000 -1.47499999 Mg 0.00000000 0.00000000 0.59335443 0.00000000 0.00000000 9.37499999 diff --git a/tests/QS/regtest-sym/c_24_londsalite.inp b/tests/QS/regtest-sym/c_24_londsalite.inp index be8638cf99..0fb28f35b0 100644 --- a/tests/QS/regtest-sym/c_24_londsalite.inp +++ b/tests/QS/regtest-sym/c_24_londsalite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Hexagonal Diamond & C & P6_3/mmc #194 D_{6h}^4 & hP4 - UNIT SCALED_ANGSTROM A 1.26218560 -2.18616960 0.00000000 B 1.26218560 2.18616960 0.00000000 C 0.00000000 0.00000000 4.12228092 &END CELL &COORD + SCALED C 0.33333333 0.66666667 0.06250000 1.26218560 0.72872321 0.25764256 C 0.66666667 0.33333333 0.56250000 1.26218560 -0.72872321 2.31878302 C 0.33333333 0.66666667 0.43750000 1.26218560 0.72872321 1.80349790 diff --git a/tests/QS/regtest-sym/c_24_sHex.inp b/tests/QS/regtest-sym/c_24_sHex.inp index 1aa7493495..bd46cd067b 100644 --- a/tests/QS/regtest-sym/c_24_sHex.inp +++ b/tests/QS/regtest-sym/c_24_sHex.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Au for HgSn_{6-10} & P6/mmm (#191) D^1_{6h} & hP1 & A_f & Pearson Alloys p 478 - UNIT SCALED_ANGSTROM A 1.60500000 -2.77994155 0.00000000 B 1.60500000 2.77994155 0.00000000 C 0.00000000 0.00000000 2.99000000 &END CELL &COORD + SCALED Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD &PRINT diff --git a/tests/QS/regtest-sym/c_24_tridymite.inp b/tests/QS/regtest-sym/c_24_tridymite.inp index aaab5b2c41..a0b2c4bf9d 100644 --- a/tests/QS/regtest-sym/c_24_tridymite.inp +++ b/tests/QS/regtest-sym/c_24_tridymite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #beta Tridymite (SiO_2) & P6_3/mmc (#194, D^4_{6h}) & hP12 - UNIT SCALED_ANGSTROM A 2.52600000 -4.37516034 .00000000 B 2.52600000 4.37516034 .00000000 C .00000000 .00000000 8.27000000 &END CELL &COORD + SCALED O .33333333 .66666667 .25000000 2.52600000 1.45838678 2.06750000 O .66666667 .33333333 .75000000 2.52600000 -1.45838678 6.20250000 Si .33333333 .66666667 .06200000 2.52600000 1.45838678 .51274000 diff --git a/tests/QS/regtest-sym/c_25_AgAuSe.inp b/tests/QS/regtest-sym/c_25_AgAuSe.inp index 22b62ae737..96f0c5941e 100644 --- a/tests/QS/regtest-sym/c_25_AgAuSe.inp +++ b/tests/QS/regtest-sym/c_25_AgAuSe.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ag_2 Se & P 2_1 2_1 2_1 D_2^4 #19 (a^3) & oP12 & Below 406K & Pearson's Handbo - UNIT SCALED_ANGSTROM A 4.33300000 0.00000000 0.00000000 B 0.00000000 7.06200000 0.00000000 C 0.00000000 0.00000000 7.76400000 &END CELL &COORD + SCALED Ag -0.14300000 0.11900000 0.45600000 -0.61961900 0.84037800 3.54038400 Ag 0.64300000 -0.11900000 0.95600000 2.78611900 -0.84037800 7.42238400 Ag 0.14300000 0.61900000 0.04400000 0.61961900 4.37137800 0.34161600 diff --git a/tests/QS/regtest-sym/c_25_AlPS4.inp b/tests/QS/regtest-sym/c_25_AlPS4.inp index 9aaef08373..fb3aa35ba6 100644 --- a/tests/QS/regtest-sym/c_25_AlPS4.inp +++ b/tests/QS/regtest-sym/c_25_AlPS4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al P S_4 & P222 & D_2^1 & #16 & oP12 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 5.61000000 0.00000000 0.00000000 B 0.00000000 5.67000000 0.00000000 C 0.00000000 0.00000000 9.05000000 &END CELL &COORD + SCALED Al 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P 0.00000000 0.50000000 0.00000000 0.00000000 2.83500000 0.00000000 P 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 4.52500000 diff --git a/tests/QS/regtest-sym/c_25_BaS3.inp b/tests/QS/regtest-sym/c_25_BaS3.inp index dc8a98583a..a3f189b53a 100644 --- a/tests/QS/regtest-sym/c_25_BaS3.inp +++ b/tests/QS/regtest-sym/c_25_BaS3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #BaS_3 & & P2_12_12 - D_{2}^3 #18 (abc^3) & oP16 & Pearsons Handbook II 1701 - UNIT SCALED_ANGSTROM A 8.32000000 0.00000000 0.00000000 B 0.00000000 9.64000000 0.00000000 C 0.00000000 0.00000000 4.82000000 &END CELL &COORD + SCALED Ba 0.00000000 0.00000000 0.01000000 0.00000000 0.00000000 0.04820000 Ba 0.50000000 0.50000000 -0.01000000 4.16000000 4.82000000 -0.04820000 Ba 0.00000000 0.50000000 0.00500000 0.00000000 4.82000000 0.02410000 diff --git a/tests/QS/regtest-sym/c_27_C3Cr7.inp b/tests/QS/regtest-sym/c_27_C3Cr7.inp index 2d6a25a49b..5f06531330 100644 --- a/tests/QS/regtest-sym/c_27_C3Cr7.inp +++ b/tests/QS/regtest-sym/c_27_C3Cr7.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C_3 Cr_7 & Pnma (#62) & oP40 & D10_1 - UNIT SCALED_ANGSTROM A 4.52600000 .00000000 .00000000 B .00000000 7.01000000 .00000000 C .00000000 .00000000 12.14200000 &END CELL &COORD + SCALED C .45940000 .25000000 .56290000 2.07924440 1.75250000 6.83473180 C -.45940000 .75000000 -.56290000 -2.07924440 5.25750000 -6.83473180 C .04060000 .75000000 .06290000 .18375560 5.25750000 .76373180 diff --git a/tests/QS/regtest-sym/c_27_CNCl.inp b/tests/QS/regtest-sym/c_27_CNCl.inp index de0bb0a8e5..c82a383db7 100644 --- a/tests/QS/regtest-sym/c_27_CNCl.inp +++ b/tests/QS/regtest-sym/c_27_CNCl.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CNCl & Pmmn-D_{2h}^{13} #59 & oP6 & Wyckoff, Vol. I, p. 173 - UNIT SCALED_ANGSTROM A 5.68400000 0.00000000 0.00000000 B 0.00000000 3.97700000 0.00000000 C 0.00000000 0.00000000 5.74000000 &END CELL &COORD + SCALED C 0.25000000 0.25000000 0.42390000 1.42100000 0.99425000 2.43318600 C -0.25000000 -0.25000000 -0.42390000 -1.42100000 -0.99425000 -2.43318600 N 0.25000000 0.25000000 0.62580000 1.42100000 0.99425000 3.59209200 diff --git a/tests/QS/regtest-sym/c_27_CaCl2.inp b/tests/QS/regtest-sym/c_27_CaCl2.inp index 7d3189cad0..10ec7c06b6 100644 --- a/tests/QS/regtest-sym/c_27_CaCl2.inp +++ b/tests/QS/regtest-sym/c_27_CaCl2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CaCl_2 & C35 & oP6 & Pnnm-D_{2h}^{12} #58 & Strukturbereicht III, p. 30 - UNIT SCALED_ANGSTROM A 6.24000000 0.00000000 0.00000000 B 0.00000000 6.43000000 0.00000000 C 0.00000000 0.00000000 4.20000000 &END CELL &COORD + SCALED Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ca 0.50000000 0.50000000 0.50000000 3.12000000 3.21500000 2.10000000 Cl 0.27500000 0.32500000 0.00000000 1.71600000 2.08975000 0.00000000 diff --git a/tests/QS/regtest-sym/c_27_CaTiO3.inp b/tests/QS/regtest-sym/c_27_CaTiO3.inp index a5b3c4587e..138c8c2931 100644 --- a/tests/QS/regtest-sym/c_27_CaTiO3.inp +++ b/tests/QS/regtest-sym/c_27_CaTiO3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #LaMnO_3 & Pnma-D_{2h}^{16} #62 & oP20 & P. Norby et al. Solid State Chem. 119, 191 (1995) - UNIT SCALED_ANGSTROM A 5.69910000 0.00000000 0.00000000 B 0.00000000 7.71750000 0.00000000 C 0.00000000 0.00000000 5.53920000 &END CELL &COORD + SCALED Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Mn 0.50000000 0.00000000 0.50000000 2.84955000 0.00000000 2.76960000 Mn 0.00000000 0.50000000 0.00000000 0.00000000 3.85875000 0.00000000 diff --git a/tests/QS/regtest-sym/c_27_CdPt3.inp b/tests/QS/regtest-sym/c_27_CdPt3.inp index 7a1c60bc7f..4444dfbd93 100644 --- a/tests/QS/regtest-sym/c_27_CdPt3.inp +++ b/tests/QS/regtest-sym/c_27_CdPt3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CdPt_3 & Cmmm-D_{2h}^{19} #65 (abf) & L1_3 & oC8 & Stefano Curtarolo, Dane Morgan, Gerbrand Ceder, Computer Coupling of Phase Diagrams and Thermochemistry 29, 163-211 (2005) - UNIT SCALED_ANGSTROM A 2.61629509 -3.70000000 0.00000000 B 2.61629509 3.70000000 0.00000000 C 0.00000000 0.00000000 2.61629509 &END CELL &COORD + SCALED Cd 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Pt 0.50000000 0.50000000 0.00000000 2.61629509 0.00000000 0.00000000 Pt 0.00000000 0.50000000 0.50000000 1.30814754 1.85000000 1.30814754 diff --git a/tests/QS/regtest-sym/c_27_CdSb.inp b/tests/QS/regtest-sym/c_27_CdSb.inp index a54ad9c5b6..d43d8d6be4 100644 --- a/tests/QS/regtest-sym/c_27_CdSb.inp +++ b/tests/QS/regtest-sym/c_27_CdSb.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CdSb & Pbca (#61, D^{15}_{2h}) & B_e & oP16 & H to show boundaries - UNIT SCALED_ANGSTROM A 6.46900000 0.00000000 0.00000000 B 0.00000000 8.25100000 0.00000000 C 0.00000000 0.00000000 8.52200000 &END CELL &COORD + SCALED Cd 0.55030000 0.62380000 0.63426000 3.55989070 5.14697380 5.40516372 Cd 0.05030000 -0.12380000 -0.63426000 0.32539070 -1.02147380 -5.40516372 Cd -0.55030000 0.12380000 -0.13426000 -3.55989070 1.02147380 -1.14416372 diff --git a/tests/QS/regtest-sym/c_27_Cementite.inp b/tests/QS/regtest-sym/c_27_Cementite.inp index 890d4cd3c2..807878e869 100644 --- a/tests/QS/regtest-sym/c_27_Cementite.inp +++ b/tests/QS/regtest-sym/c_27_Cementite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Fe_3 C (cementite) & Pnma (#62) & oP16 & D0_11 - UNIT SCALED_ANGSTROM A 5.09000000 .00000000 .00000000 B .00000000 6.74800000 .00000000 C .00000000 .00000000 4.52300000 &END CELL &COORD + SCALED C .89000000 .25000000 .45000000 4.53010000 1.68700000 2.03535000 C -.89000000 .75000000 -.45000000 -4.53010000 5.06100000 -2.03535000 C -.39000000 .75000000 .95000000 -1.98510000 5.06100000 4.29685000 diff --git a/tests/QS/regtest-sym/c_27_Co2Si.inp b/tests/QS/regtest-sym/c_27_Co2Si.inp index ac7c866048..6fba939c5f 100644 --- a/tests/QS/regtest-sym/c_27_Co2Si.inp +++ b/tests/QS/regtest-sym/c_27_Co2Si.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Co_2 Si & Pnma & D_{2h}^{16} & #62 & C37 & oP12 - UNIT SCALED_ANGSTROM A 3.99200000 0.00000000 0.00000000 B 0.00000000 3.65000000 0.00000000 C 0.00000000 0.00000000 6.09100000 &END CELL &COORD + SCALED Co 0.03800000 0.25000000 0.78200000 0.15169600 0.91250000 4.76316200 Co 0.46200000 0.75000000 0.28200000 1.84430400 2.73750000 1.71766200 Co -0.03800000 0.75000000 -0.78200000 -0.15169600 2.73750000 -4.76316200 diff --git a/tests/QS/regtest-sym/c_27_CrB.inp b/tests/QS/regtest-sym/c_27_CrB.inp index ba11367e47..4e56285ae0 100644 --- a/tests/QS/regtest-sym/c_27_CrB.inp +++ b/tests/QS/regtest-sym/c_27_CrB.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CrB & Cmmm - D_{2h}^{17} #63 (c^2) & oC8 & B33 - UNIT SCALED_ANGSTROM A 1.48450000 -3.92900000 0.00000000 B 1.48450000 3.92900000 0.00000000 C 0.00000000 0.00000000 2.93200000 &END CELL &COORD + SCALED Cr -0.14600000 0.14600000 0.25000000 0.00000000 1.14726800 0.73300000 Cr 0.14600000 -0.14600000 -0.25000000 0.00000000 -1.14726800 -0.73300000 B -0.44000000 0.44000000 0.25000000 0.00000000 3.45752000 0.73300000 diff --git a/tests/QS/regtest-sym/c_27_Cu3Sb.inp b/tests/QS/regtest-sym/c_27_Cu3Sb.inp index 9d6830efc8..1da283df36 100644 --- a/tests/QS/regtest-sym/c_27_Cu3Sb.inp +++ b/tests/QS/regtest-sym/c_27_Cu3Sb.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cu_3 Sb for Cu_3 Ti & Pmmn-D_{2h}^{13} #59 & oP8 & D0_a & Pearon's Handbook V. - UNIT SCALED_ANGSTROM A 5.50400000 0.00000000 0.00000000 B 0.00000000 4.35300000 0.00000000 C 0.00000000 0.00000000 4.76800000 &END CELL &COORD + SCALED Sb 0.00000000 0.00000000 -0.33000000 0.00000000 0.00000000 -1.57344000 Sb 0.50000000 0.50000000 0.33000000 2.75200000 2.17650000 1.57344000 Cu 0.00000000 0.50000000 0.32000000 0.00000000 2.17650000 1.52576000 diff --git a/tests/QS/regtest-sym/c_27_CuSbS2.inp b/tests/QS/regtest-sym/c_27_CuSbS2.inp index bef46f81e9..884099bc04 100644 --- a/tests/QS/regtest-sym/c_27_CuSbS2.inp +++ b/tests/QS/regtest-sym/c_27_CuSbS2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CuSbS_2 & F5_6 & oP16 & Pnma-D_{2h}^{16} #62 & Strukturbereicht III, p. 75 - UNIT SCALED_ANGSTROM A 6.00000000 0.00000000 0.00000000 B 0.00000000 3.78000000 0.00000000 C 0.00000000 0.00000000 14.45000000 &END CELL &COORD + SCALED Cu 0.20000000 0.25000000 0.82000000 1.20000000 0.94500000 11.84900000 Cu 0.70000000 0.25000000 -0.32000000 4.20000000 0.94500000 -4.62400000 Cu -0.20000000 -0.25000000 -0.82000000 -1.20000000 -0.94500000-11.84900000 diff --git a/tests/QS/regtest-sym/c_27_CuTe.inp b/tests/QS/regtest-sym/c_27_CuTe.inp index d329f2e57d..f9f8a25a4d 100644 --- a/tests/QS/regtest-sym/c_27_CuTe.inp +++ b/tests/QS/regtest-sym/c_27_CuTe.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CuTe & Pmmn & D^{13}_{2h} & #59 & oP4 - UNIT SCALED_ANGSTROM A 3.10000000 .00000000 .00000000 B .00000000 4.02000000 .00000000 C .00000000 .00000000 6.86000000 &END CELL &COORD + SCALED Te .00000000 .00000000 .22300000 .00000000 .00000000 1.52978000 Te .50000000 .50000000 -.22300000 1.55000000 2.01000000 -1.52978000 Cu .00000000 .50000000 .44900000 .00000000 2.01000000 3.08014000 diff --git a/tests/QS/regtest-sym/c_27_Fe2C.inp b/tests/QS/regtest-sym/c_27_Fe2C.inp index 859d8731ed..86e2b2a5ab 100644 --- a/tests/QS/regtest-sym/c_27_Fe2C.inp +++ b/tests/QS/regtest-sym/c_27_Fe2C.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Fe_2 C & Pnnm (#58) & oP6 - UNIT SCALED_ANGSTROM A 4.70400000 .00000000 .00000000 B .00000000 4.31800000 .00000000 C .00000000 .00000000 2.83000000 &END CELL &COORD + SCALED C .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 C .50000000 .50000000 .50000000 2.35200000 2.15900000 1.41500000 Fe .66666667 .25000000 .00000000 3.13600000 1.07950000 .00000000 diff --git a/tests/QS/regtest-sym/c_27_FeB.inp b/tests/QS/regtest-sym/c_27_FeB.inp index 3079ebdd59..8ac47534e6 100644 --- a/tests/QS/regtest-sym/c_27_FeB.inp +++ b/tests/QS/regtest-sym/c_27_FeB.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #B27 & FeB & oP8 & Pnma (#62) - UNIT SCALED_ANGSTROM A 5.49500000 .00000000 .00000000 B .00000000 2.94600000 .00000000 C .00000000 .00000000 4.05300000 &END CELL &COORD + SCALED B .03600000 .25000000 .61000000 .19782000 .73650000 2.47233000 B -.03600000 .75000000 -.61000000 -.19782000 2.20950000 -2.47233000 B .46400000 .75000000 .11000000 2.54968000 2.20950000 .44583000 diff --git a/tests/QS/regtest-sym/c_27_FeS2.inp b/tests/QS/regtest-sym/c_27_FeS2.inp index 1ea2346e15..96647909e7 100644 --- a/tests/QS/regtest-sym/c_27_FeS2.inp +++ b/tests/QS/regtest-sym/c_27_FeS2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Fe S_2 & P4/nnm & D_{2h}^{12} & #58 & C18 & oP6 & Marcasite - UNIT SCALED_ANGSTROM A 4.43600000 0.00000000 0.00000000 B 0.00000000 5.41400000 0.00000000 C 0.00000000 0.00000000 3.38100000 &END CELL &COORD + SCALED Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.50000000 0.50000000 0.50000000 2.21800000 2.70700000 1.69050000 S 0.20000000 0.37800000 0.00000000 0.88720000 2.04649200 0.00000000 diff --git a/tests/QS/regtest-sym/c_27_Ga3Pt5.inp b/tests/QS/regtest-sym/c_27_Ga3Pt5.inp index 360eda5312..79382d3f5c 100644 --- a/tests/QS/regtest-sym/c_27_Ga3Pt5.inp +++ b/tests/QS/regtest-sym/c_27_Ga3Pt5.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Ga_3 Pt_5 & Cmmm & #65 oC16 - UNIT SCALED_ANGSTROM A 3.72000000 -3.34000000 .00000000 B 3.72000000 3.34000000 .00000000 C .00000000 .00000000 3.72000000 &END CELL &COORD + SCALED Ni .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Ni 0.00000000 .50000000 .00000000 1.86000000 1.67000000 .00000000 Ni .50000000 0.00000000 .00000000 1.86000000 -1.67000000 .00000000 diff --git a/tests/QS/regtest-sym/c_27_GeS.inp b/tests/QS/regtest-sym/c_27_GeS.inp index 2be185f6e1..7b5520781b 100644 --- a/tests/QS/regtest-sym/c_27_GeS.inp +++ b/tests/QS/regtest-sym/c_27_GeS.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Pnma #62 & oP8 & GeS & B16 - UNIT SCALED_ANGSTROM A 10.48100000 .00000000 .00000000 B .00000000 3.46400000 .00000000 C .00000000 .00000000 4.29900000 &END CELL &COORD + SCALED Ge .12210000 .25000000 .12770000 1.27973010 .86600000 .54898230 Ge -.12210000 .75000000 -.12770000 -1.27973010 2.59800000 -.54898230 Ge .37790000 .75000000 .62770000 3.96076990 2.59800000 2.69848230 diff --git a/tests/QS/regtest-sym/c_27_HgCl2.inp b/tests/QS/regtest-sym/c_27_HgCl2.inp index 09224b28db..f24c3eaed3 100644 --- a/tests/QS/regtest-sym/c_27_HgCl2.inp +++ b/tests/QS/regtest-sym/c_27_HgCl2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #HgCl_2 & C25 & oP12 & Pnma-D_{2h}^{16} #62 & Strukturbereicht II, p. 19 - UNIT SCALED_ANGSTROM A 12.66700000 0.00000000 0.00000000 B 0.00000000 4.30700000 0.00000000 C 0.00000000 0.00000000 5.93600000 &END CELL &COORD + SCALED Hg 0.12500000 0.25000000 0.06300000 1.58337500 1.07675000 0.37396800 Hg 0.62500000 0.25000000 0.43700000 7.91687500 1.07675000 2.59403200 Hg -0.12500000 -0.25000000 -0.06300000 -1.58337500 -1.07675000 -0.37396800 diff --git a/tests/QS/regtest-sym/c_27_I2.inp b/tests/QS/regtest-sym/c_27_I2.inp index 499a976941..8468ed0fc1 100644 --- a/tests/QS/regtest-sym/c_27_I2.inp +++ b/tests/QS/regtest-sym/c_27_I2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #I_2 & Cmca & #64 & D^{18}_{2h} & oC8 & A14 - UNIT SCALED_ANGSTROM A 3.62500000 -2.39500000 .00000000 B 3.62500000 2.39500000 .00000000 C .00000000 .00000000 9.78000000 &END CELL &COORD + SCALED I -.15000000 .15000000 .11700000 .00000000 .71850000 1.14426000 I .15000000 -.15000000 -.11700000 .00000000 -.71850000 -1.14426000 I .35000000 .65000000 .38300000 3.62500000 .71850000 3.74574000 diff --git a/tests/QS/regtest-sym/c_27_KCNS.inp b/tests/QS/regtest-sym/c_27_KCNS.inp index d5fd669081..082d3c8b80 100644 --- a/tests/QS/regtest-sym/c_27_KCNS.inp +++ b/tests/QS/regtest-sym/c_27_KCNS.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #KCNS & Pbcm-D_{2h}^{11} #57 & oP16 & F5_9 & Strukturbereicht III p. 80 - UNIT SCALED_ANGSTROM A 6.66000000 0.00000000 0.00000000 B 0.00000000 6.63500000 0.00000000 C 0.00000000 0.00000000 7.58000000 &END CELL &COORD + SCALED K 0.21200000 0.25000000 0.00000000 1.41192000 1.65875000 0.00000000 K -0.21200000 0.75000000 0.50000000 -1.41192000 4.97625000 3.79000000 K -0.21200000 0.75000000 0.00000000 -1.41192000 4.97625000 0.00000000 diff --git a/tests/QS/regtest-sym/c_27_MgB2C2.inp b/tests/QS/regtest-sym/c_27_MgB2C2.inp index c1a4f8c4ea..9173ed9a1c 100644 --- a/tests/QS/regtest-sym/c_27_MgB2C2.inp +++ b/tests/QS/regtest-sym/c_27_MgB2C2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mg B_2 C_2 & Cmca D_{2h}^{18} #64 & oC80 & Worle&Nesper, J. Alloy&Compounds 216 - UNIT SCALED_ANGSTROM A 5.46100000 -4.73050000 0.00000000 B 5.46100000 4.73050000 0.00000000 C 0.00000000 0.00000000 7.45900000 &END CELL &COORD + SCALED Mg 0.15343000 0.15343000 0.00000000 1.67576250 0.00000000 0.00000000 Mg -0.15343000 -0.15343000 0.00000000 -1.67576250 0.00000000 0.00000000 Mg -0.65343000 0.34657000 0.50000000 -1.67576250 4.73050000 3.72950000 diff --git a/tests/QS/regtest-sym/c_27_MgB4.inp b/tests/QS/regtest-sym/c_27_MgB4.inp index 3f0d9cda8c..81605ef798 100644 --- a/tests/QS/regtest-sym/c_27_MgB4.inp +++ b/tests/QS/regtest-sym/c_27_MgB4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #MgB4 & Pnma-D_{2h}^{16} #62 & oP20 & Villars and Calvert, Pearson's Handbook II, 1555 - UNIT SCALED_ANGSTROM A 5.46400000 .00000000 .00000000 B .00000000 4.42800000 .00000000 C .00000000 .00000000 7.47200000 &END CELL &COORD + SCALED B .72500000 .25000000 .34300000 3.96140000 1.10700000 2.56289600 B -.22500000 .75000000 .84300000 -1.22940000 3.32100000 6.29889600 B -.72500000 .75000000 -.34300000 -3.96140000 3.32100000 -2.56289600 diff --git a/tests/QS/regtest-sym/c_27_MnP.inp b/tests/QS/regtest-sym/c_27_MnP.inp index 9f14f4f188..6e093819ac 100644 --- a/tests/QS/regtest-sym/c_27_MnP.inp +++ b/tests/QS/regtest-sym/c_27_MnP.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #MnP & Pnma-D_{2h}^{16} #62 & B31 & oP8 & Pearson's Handbook Vol. IV 4347 - UNIT SCALED_ANGSTROM A 5.26010000 0.00000000 0.00000000 B 0.00000000 3.17410000 0.00000000 C 0.00000000 0.00000000 5.91930000 &END CELL &COORD + SCALED Mn 0.00610000 0.25000000 0.19620000 0.03208661 0.79352500 1.16136666 Mn 0.49390000 0.75000000 0.69620000 2.59796339 2.38057500 4.12101666 Mn -0.00610000 0.75000000 -0.19620000 -0.03208661 2.38057500 -1.16136666 diff --git a/tests/QS/regtest-sym/c_27_MoPt2.inp b/tests/QS/regtest-sym/c_27_MoPt2.inp index e84186b869..242f263e27 100644 --- a/tests/QS/regtest-sym/c_27_MoPt2.inp +++ b/tests/QS/regtest-sym/c_27_MoPt2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mo Pt_2 & Immm & D_{2h}^{25} & #71 & oI6 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 2.76500000 0.00000000 0.00000000 B 0.00000000 8.29600000 0.00000000 C 1.38250000 4.14800000 1.96900000 &END CELL &COORD + SCALED Mo 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Pt 0.00000000 0.35300000 0.00000000 0.00000000 2.92848800 0.00000000 Pt 0.00000000 -0.35300000 0.00000000 0.00000000 -2.92848800 0.00000000 diff --git a/tests/QS/regtest-sym/c_27_PbCl2.inp b/tests/QS/regtest-sym/c_27_PbCl2.inp index f6af871d14..1fa40cddd9 100644 --- a/tests/QS/regtest-sym/c_27_PbCl2.inp +++ b/tests/QS/regtest-sym/c_27_PbCl2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Pb Cl_2 & Pnma & D_{2h}^{16} & #62 & C23 & oP12 & Struk V.II 16 - UNIT SCALED_ANGSTROM A 7.60000000 0.00000000 0.00000000 B 0.00000000 4.52000000 0.00000000 C 0.00000000 0.00000000 9.03000000 &END CELL &COORD + SCALED Pb -0.24600000 0.25000000 -0.09500000 -1.86960000 1.13000000 -0.85785000 Pb 0.74600000 0.75000000 -0.59500000 5.66960000 3.39000000 -5.37285000 Pb 0.24600000 0.75000000 0.09500000 1.86960000 3.39000000 0.85785000 diff --git a/tests/QS/regtest-sym/c_27_PtSn4.inp b/tests/QS/regtest-sym/c_27_PtSn4.inp index 2e311ae901..fa71365331 100644 --- a/tests/QS/regtest-sym/c_27_PtSn4.inp +++ b/tests/QS/regtest-sym/c_27_PtSn4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Pt Sn_4 & Aba2 & C_{2v}^{17} & #41 & oC20 & D1_c (Pt Sn_4) & Pearson's Handbook Vol. IV - UNIT SCALED_ANGSTROM A 6.38000000 0.00000000 0.00000000 B 0.00000000 3.20950000 -5.67850000 C 0.00000000 3.20950000 5.67850000 &END CELL &COORD + SCALED Pt 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Pt 0.50000000 0.50000000 0.50000000 3.19000000 3.20950000 0.00000000 Sn 0.17300000 0.20200000 0.45200000 1.10374000 2.09901300 1.41962500 diff --git a/tests/QS/regtest-sym/c_27_ReSi2.inp b/tests/QS/regtest-sym/c_27_ReSi2.inp index b550944c1c..ee42f6f375 100644 --- a/tests/QS/regtest-sym/c_27_ReSi2.inp +++ b/tests/QS/regtest-sym/c_27_ReSi2.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Re Si_2 & Immm & D_{2h}^{25} & #71 & oI6 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 3.12800000 0.00000000 0.00000000 B 0.00000000 3.14400000 0.00000000 C 1.56400000 1.57200000 3.83850000 &END CELL &COORD + SCALED Re 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Si -0.33900000 -0.33900000 0.67800000 0.00000000 0.00000000 2.60250300 Si 0.33900000 0.33900000 -0.67800000 0.00000000 0.00000000 -2.60250300 diff --git a/tests/QS/regtest-sym/c_27_SSi2.inp b/tests/QS/regtest-sym/c_27_SSi2.inp index cf80593f68..d78c3861e1 100644 --- a/tests/QS/regtest-sym/c_27_SSi2.inp +++ b/tests/QS/regtest-sym/c_27_SSi2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #S Si_2 & Ibam & D^{26}_{2h} & #72 & C42 & oI12 - UNIT SCALED_ANGSTROM A -4.77250000 2.78200000 2.77600000 B 4.77250000 -2.78200000 2.77600000 C 4.77250000 2.78200000 -2.77600000 &END CELL &COORD + SCALED Si .25000000 .25000000 .00000000 .00000000 .00000000 1.38800000 Si -.25000000 -.25000000 .00000000 .00000000 .00000000 -1.38800000 S .20879996 .11820000 .32699996 1.12821900 1.16176300 .00000000 diff --git a/tests/QS/regtest-sym/c_27_Sb2O3.inp b/tests/QS/regtest-sym/c_27_Sb2O3.inp index 125502524b..538beab12a 100644 --- a/tests/QS/regtest-sym/c_27_Sb2O3.inp +++ b/tests/QS/regtest-sym/c_27_Sb2O3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Sb_2 O_3 & Pccn-D_{2h}^{10} #56 & oP20 & Villars and Calvert, Pearson's Handbook v. IV, p 4758 - UNIT SCALED_ANGSTROM A 4.91100000 0.00000000 0.00000000 B 0.00000000 12.46400000 0.00000000 C 0.00000000 0.00000000 5.41200000 &END CELL &COORD + SCALED O 0.25000000 0.25000000 0.02290000 1.22775000 3.11600000 0.12393480 O 0.75000000 0.75000000 0.47710000 3.68325000 9.34800000 2.58206520 O 0.75000000 0.75000000 -0.02290000 3.68325000 9.34800000 -0.12393480 diff --git a/tests/QS/regtest-sym/c_27_Sb2S3.inp b/tests/QS/regtest-sym/c_27_Sb2S3.inp index 5171a466fe..b75a888cfb 100644 --- a/tests/QS/regtest-sym/c_27_Sb2S3.inp +++ b/tests/QS/regtest-sym/c_27_Sb2S3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Sb_2 S_3 & D5_8 & oP20 & Pnma-D_{2h}^{16} #62 & Strukturbereicht III, p. 49 - UNIT SCALED_ANGSTROM A 11.28000000 0.00000000 0.00000000 B 0.00000000 3.83000000 0.00000000 C 0.00000000 0.00000000 11.20000000 &END CELL &COORD + SCALED Sb 0.03100000 0.25000000 0.32800000 0.34968000 0.95750000 3.67360000 Sb 0.53100000 0.25000000 0.17200000 5.98968000 0.95750000 1.92640000 Sb -0.03100000 -0.25000000 -0.32800000 -0.34968000 -0.95750000 -3.67360000 diff --git a/tests/QS/regtest-sym/c_27_SnS.inp b/tests/QS/regtest-sym/c_27_SnS.inp index 80e6fff879..499e68809b 100644 --- a/tests/QS/regtest-sym/c_27_SnS.inp +++ b/tests/QS/regtest-sym/c_27_SnS.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #SnS & Pnma-D_{2h}^{16} #62 & B29 & oP8 & Strukturbericht III, pp. 14-15 - UNIT SCALED_ANGSTROM A 11.18000000 0.00000000 0.00000000 B 0.00000000 3.98000000 0.00000000 C 0.00000000 0.00000000 4.33000000 &END CELL &COORD + SCALED Sn 0.11800000 0.25000000 0.11500000 1.31924000 0.99500000 0.49795000 Sn 0.38200000 0.75000000 0.61500000 4.27076000 2.98500000 2.66295000 Sn -0.11800000 0.75000000 -0.11500000 -1.31924000 2.98500000 -0.49795000 diff --git a/tests/QS/regtest-sym/c_27_TiO2.inp b/tests/QS/regtest-sym/c_27_TiO2.inp index 18c63df5ca..f41f90ea67 100644 --- a/tests/QS/regtest-sym/c_27_TiO2.inp +++ b/tests/QS/regtest-sym/c_27_TiO2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #TiO_2 (Brookite) & Pbca (#61, D^{15}_{2h}) & C21 & oP24 & Strukturbericht II, 14 - UNIT SCALED_ANGSTROM A 9.16000000 0.00000000 0.00000000 B 0.00000000 5.43000000 0.00000000 C 0.00000000 0.00000000 5.13000000 &END CELL &COORD + SCALED Ti 0.12000000 0.11000000 -0.12000000 1.09920000 0.59730000 -0.61560000 Ti 0.62000000 0.39000000 0.12000000 5.67920000 2.11770000 0.61560000 Ti -0.12000000 0.61000000 0.62000000 -1.09920000 3.31230000 3.18060000 diff --git a/tests/QS/regtest-sym/c_27_TiS2.inp b/tests/QS/regtest-sym/c_27_TiS2.inp index f5ce2466f7..cb91523db5 100644 --- a/tests/QS/regtest-sym/c_27_TiS2.inp +++ b/tests/QS/regtest-sym/c_27_TiS2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Si_2 Ti & Fddd & #70 & oF24 & C54 - UNIT SCALED_ANGSTROM A .00000000 2.40000000 4.27525000 B 4.13355000 .00000000 4.27525000 C 4.13355000 2.40000000 .00000000 &END CELL &COORD + SCALED Ti .12500000 .12499988 .12500000 1.03338700 .60000000 1.06881200 Ti -.12500000 -.12499988 -.12500000 -1.03338700 -.60000000 -1.06881200 Si -.21150010 .46149998 .46150010 3.81526700 .60000000 1.06881200 diff --git a/tests/QS/regtest-sym/c_27_TlF.inp b/tests/QS/regtest-sym/c_27_TlF.inp index fa877139ec..6cd7cb6edc 100644 --- a/tests/QS/regtest-sym/c_27_TlF.inp +++ b/tests/QS/regtest-sym/c_27_TlF.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #B24 & FTl & oF8 & Fmmm - D_{2h}^{23} (#69) - UNIT SCALED_ANGSTROM A 0.00000000 2.74750000 3.04000000 B 2.59000000 0.00000000 3.04000000 C 2.59000000 2.74750000 0.00000000 &END CELL &COORD + SCALED Tl 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F 0.50000000 0.50000000 -0.50000000 0.00000000 0.00000000 3.04000000 &END COORD diff --git a/tests/QS/regtest-sym/c_27_aIrV.inp b/tests/QS/regtest-sym/c_27_aIrV.inp index 9a6180077c..b928d8802c 100644 --- a/tests/QS/regtest-sym/c_27_aIrV.inp +++ b/tests/QS/regtest-sym/c_27_aIrV.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha IrV & Cmmm-D_{2h}^{19} #65 (jg) & oC8 & Pearson Handbook IV 4139, Alloys - UNIT SCALED_ANGSTROM A 2.89550000 -3.37800000 0.00000000 B 2.89550000 3.37800000 0.00000000 C 0.00000000 0.00000000 2.79600000 &END CELL &COORD + SCALED Ir -0.22000000 0.22000000 0.50000000 0.00000000 1.48632000 1.39800000 Ir 0.22000000 -0.22000000 0.50000000 0.00000000 -1.48632000 1.39800000 V 0.28000000 0.28000000 0.00000000 1.62148000 0.00000000 0.00000000 diff --git a/tests/QS/regtest-sym/c_27_aNp.inp b/tests/QS/regtest-sym/c_27_aNp.inp index bb1d84d201..b25e16eeb5 100644 --- a/tests/QS/regtest-sym/c_27_aNp.inp +++ b/tests/QS/regtest-sym/c_27_aNp.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha-Np & Pnma & #62 & oP8 & A_c & Donohue, p. 151 - UNIT SCALED_ANGSTROM A 6.66300000 .00000000 .00000000 B .00000000 4.72300000 .00000000 C .00000000 .00000000 4.88700000 &END CELL &COORD + SCALED #replace Np by Mn and U be Fe Mn .03600000 .25000000 .20800000 .23986800 1.18075000 1.01649600 Mn .46400000 .75000000 -.29200000 3.09163200 3.54225000 -1.42700400 diff --git a/tests/QS/regtest-sym/c_27_aS.inp b/tests/QS/regtest-sym/c_27_aS.inp index 9f9637a15c..f90ee3e14a 100644 --- a/tests/QS/regtest-sym/c_27_aS.inp +++ b/tests/QS/regtest-sym/c_27_aS.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha-S & Fddd-D_{2h}^{24} #70 & oF128 & A16 & Villars and Calvert, Pearson's Handbook IV, 5117 - UNIT SCALED_ANGSTROM A 0.00000000 6.42250000 12.18450000 B 5.21850000 0.00000000 12.18450000 C 5.21850000 6.42250000 0.00000000 &END CELL &COORD + SCALED S 1.04880000 0.85440000 0.85640000 8.92780980 12.23614700 23.18954040 S -1.04880000 -0.85440000 -0.85640000 -8.92780980-12.23614700-23.18954040 S -2.25960000 0.85640000 0.85440000 8.92780980 -9.02489700-17.09729040 diff --git a/tests/QS/regtest-sym/c_27_aU.inp b/tests/QS/regtest-sym/c_27_aU.inp index b81558d9d9..7ef5a1204d 100644 --- a/tests/QS/regtest-sym/c_27_aU.inp +++ b/tests/QS/regtest-sym/c_27_aU.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha U & Cmcm-D_{2h}^{17} #63 & oC4 & A20 & Pearson, Alloys, p. 764 - UNIT SCALED_ANGSTROM A 1.42700000 -2.93500000 0.00000000 B 1.42700000 2.93500000 0.00000000 C 0.00000000 0.00000000 4.95500000 &END CELL &COORD + SCALED #replace U by Cu Cu -0.10166283 0.10166283 0.25000000 0.00000000 0.59676081 1.23875000 Cu 0.10166283 -0.10166283 -0.25000000 0.00000000 -0.59676081 -1.23875000 diff --git a/tests/QS/regtest-sym/c_27_bP.inp b/tests/QS/regtest-sym/c_27_bP.inp index b99cf0b0ee..0a560cc2fa 100644 --- a/tests/QS/regtest-sym/c_27_bP.inp +++ b/tests/QS/regtest-sym/c_27_bP.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #P (black) & Cmca-D_{2h}^{18} #64 & oC8 & A17 & Pearson, Alloys, p 779 - UNIT SCALED_ANGSTROM A 1.65700000 -5.24000000 0.00000000 B 1.65700000 5.24000000 0.00000000 C 0.00000000 0.00000000 4.37600000 &END CELL &COORD + SCALED P -0.10135060 0.10135060 0.08119100 0.00000000 1.06215429 0.35529182 P 0.10135060 -0.10135060 -0.08119100 0.00000000 -1.06215429 -0.35529182 P 0.39864940 0.60135060 0.41880900 1.65700000 1.06215429 1.83270818 diff --git a/tests/QS/regtest-sym/c_27_gPu.inp b/tests/QS/regtest-sym/c_27_gPu.inp index 31d5b3f331..8dece0b114 100644 --- a/tests/QS/regtest-sym/c_27_gPu.inp +++ b/tests/QS/regtest-sym/c_27_gPu.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #gamma-Pu & Fddd-D_{2h}^{24} #70 & oF8 & Donohue, Elements, pp. 164-5 - UNIT SCALED_ANGSTROM A 0.00000000 2.88410000 5.08100000 B 1.57935000 0.00000000 5.08100000 C 1.57935000 2.88410000 0.00000000 &END CELL &COORD + SCALED #replace Pu by Ti Ti 0.12500000 0.12500000 0.12500000 0.39483750 0.72102500 1.27025000 Ti -0.12500000 -0.12500000 -0.12500000 -0.39483750 -0.72102500 -1.27025000 diff --git a/tests/QS/regtest-sym/c_27_sGa.inp b/tests/QS/regtest-sym/c_27_sGa.inp index 0745547339..47f0cac78f 100644 --- a/tests/QS/regtest-sym/c_27_sGa.inp +++ b/tests/QS/regtest-sym/c_27_sGa.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha Ga & Cmca-D_{2h}^{18} #64 & oC8 & A11 & Villars and Calvert, Pearson's Handbook III, 3423 - UNIT SCALED_ANGSTROM A 2.25995000 -3.83015000 .00000000 B 2.25995000 3.83015000 .00000000 C .00000000 .00000000 4.52590000 &END CELL &COORD + SCALED Ga -.15490000 .15490000 .08100000 .00000000 1.18658047 .36659790 Ga .15490000 -.15490000 -.08100000 .00000000 -1.18658047 -.36659790 Ga -.65490000 .65490000 .41900000 .00000000 5.01673047 1.89635210 diff --git a/tests/QS/regtest-sym/c_28_CO.inp b/tests/QS/regtest-sym/c_28_CO.inp index e5334ce84d..fbf84dd0be 100644 --- a/tests/QS/regtest-sym/c_28_CO.inp +++ b/tests/QS/regtest-sym/c_28_CO.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CO & P2_1 3 (#198, T^4) & B21 & cF8 - UNIT SCALED_ANGSTROM A 5.63000000 0.00000000 0.00000000 B 0.00000000 5.63000000 0.00000000 C 0.00000000 0.00000000 5.63000000 &END CELL &COORD + SCALED C 0.06000000 0.06000000 0.06000000 0.33780000 0.33780000 0.33780000 C 0.56000000 0.44000000 -0.06000000 3.15280000 2.47720000 -0.33780000 C -0.06000000 0.56000000 0.44000000 -0.33780000 3.15280000 2.47720000 diff --git a/tests/QS/regtest-sym/c_28_CoU.inp b/tests/QS/regtest-sym/c_28_CoU.inp index 1b430933fc..6b01943bad 100644 --- a/tests/QS/regtest-sym/c_28_CoU.inp +++ b/tests/QS/regtest-sym/c_28_CoU.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CoU & I2_13 & T^5 & #199 & cI16 & B_a - UNIT SCALED_ANGSTROM A -3.17785000 3.17785000 3.17785000 B 3.17785000 -3.17785000 3.17785000 C 3.17785000 3.17785000 -3.17785000 &END CELL &COORD + SCALED #replace U by Ga Co 0.58800000 0.58800000 0.58800000 1.86857580 1.86857580 1.86857580 Co 0.50000000 0.00000000 -0.08800000 -1.86857580 1.30927420 1.86857580 diff --git a/tests/QS/regtest-sym/c_28_CuPt.inp b/tests/QS/regtest-sym/c_28_CuPt.inp index 83606650e2..890897512c 100644 --- a/tests/QS/regtest-sym/c_28_CuPt.inp +++ b/tests/QS/regtest-sym/c_28_CuPt.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #CuPt & R(-3)m (#167) & hR32 & L1_1 - UNIT SCALED_ANGSTROM A 3.70000000 1.80000000 1.80000000 B 1.80000000 3.70000000 1.80000000 C 1.80000000 1.80000000 3.70000000 &END CELL &COORD + SCALED Cu .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Pt .50000000 .50000000 .50000000 3.65000000 3.65000000 3.65000000 &END COORD diff --git a/tests/QS/regtest-sym/c_28_Ga4Ni.inp b/tests/QS/regtest-sym/c_28_Ga4Ni.inp index 6a7edfe7f1..50ca5d76b7 100644 --- a/tests/QS/regtest-sym/c_28_Ga4Ni.inp +++ b/tests/QS/regtest-sym/c_28_Ga4Ni.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ga_4 Ni & I23-T^3 #197 & cI40 & Pearson's Handbook - UNIT SCALED_ANGSTROM A -4.21475000 4.21475000 4.21475000 B 4.21475000 -4.21475000 4.21475000 C 4.21475000 4.21475000 -4.21475000 &END CELL &COORD + SCALED Ga 0.33360000 0.33360000 0.33360000 1.40604060 1.40604060 1.40604060 Ga 0.00000000 0.00000000 -0.33360000 -1.40604060 -1.40604060 1.40604060 Ga 0.00000000 -0.33360000 0.00000000 -1.40604060 1.40604060 -1.40604060 diff --git a/tests/QS/regtest-sym/c_28_NH3.inp b/tests/QS/regtest-sym/c_28_NH3.inp index d5a7e2dc44..52e3711b22 100644 --- a/tests/QS/regtest-sym/c_28_NH3.inp +++ b/tests/QS/regtest-sym/c_28_NH3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #NH_3 & P 2_1 3-T^4 #198 & cP16 & ND_3 data from Wyckoff Vol II. pp. 117-9 - UNIT SCALED_ANGSTROM A 5.09100000 0.00000000 0.00000000 B 0.00000000 5.09100000 0.00000000 C 0.00000000 0.00000000 5.09100000 &END CELL &COORD + SCALED N 0.21700000 0.21700000 0.21700000 1.10474700 1.10474700 1.10474700 N 0.71700000 0.28300000 -0.21700000 3.65024700 1.44075300 -1.10474700 N -0.21700000 0.71700000 0.28300000 -1.10474700 3.65024700 1.44075300 diff --git a/tests/QS/regtest-sym/c_28_NiSSb.inp b/tests/QS/regtest-sym/c_28_NiSSb.inp index 706bbd588d..9f78db60b4 100644 --- a/tests/QS/regtest-sym/c_28_NiSSb.inp +++ b/tests/QS/regtest-sym/c_28_NiSSb.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #NiSSb & P2_1 3 #198 T^4 & cP12 & F0_1 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 5.88100000 0.00000000 0.00000000 B 0.00000000 5.88100000 0.00000000 C 0.00000000 0.00000000 5.88100000 &END CELL &COORD + SCALED Ni -0.02400000 -0.02400000 -0.02400000 -0.14114400 -0.14114400 -0.14114400 Ni -0.47600000 0.02400000 0.47600000 -2.79935600 0.14114400 2.79935600 Ni 0.02400000 0.47600000 -0.47600000 0.14114400 2.79935600 -2.79935600 diff --git a/tests/QS/regtest-sym/c_28_aHg.inp b/tests/QS/regtest-sym/c_28_aHg.inp index 6023f04ee3..0dbc0fca63 100644 --- a/tests/QS/regtest-sym/c_28_aHg.inp +++ b/tests/QS/regtest-sym/c_28_aHg.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Hg (alpha) & A10 & hR1 & R(-3)m-D_{3d}^5 #166 & Pearson (Alloys) p. 559 - UNIT SCALED_ANGSTROM A 2.92889471 0.47518459 0.47518459 B 0.47518459 2.92889471 0.47518459 C 0.47518459 0.47518459 2.92889471 &END CELL &COORD + SCALED Hg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD &PRINT diff --git a/tests/QS/regtest-sym/c_28_arsenic.inp b/tests/QS/regtest-sym/c_28_arsenic.inp index bd7dceb745..162ffeea08 100644 --- a/tests/QS/regtest-sym/c_28_arsenic.inp +++ b/tests/QS/regtest-sym/c_28_arsenic.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #As (alpha) & A7 & hR2 & R(-3)m-D_{3d}^5 #166 & Pearson (Alloys) p. 559 - UNIT SCALED_ANGSTROM A 0.25712604 2.91596103 2.91596103 B 2.91596103 0.25712604 2.91596103 C 2.91596103 2.91596103 0.25712604 &END CELL &COORD + SCALED As 0.22553300 0.22553300 0.22553300 1.37328129 1.37328129 1.37328129 As -0.22553300 -0.22553300 -0.22553300 -1.37328129 -1.37328129 -1.37328129 &END COORD diff --git a/tests/QS/regtest-sym/c_28_bPo.inp b/tests/QS/regtest-sym/c_28_bPo.inp index 226e7f5c8a..66bcee5e51 100644 --- a/tests/QS/regtest-sym/c_28_bPo.inp +++ b/tests/QS/regtest-sym/c_28_bPo.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Po (beta) & A_i & hR1 & R(-3)m-D_{3d}^5 #166 & Pearson (Alloys) p. 559 - UNIT SCALED_ANGSTROM A 2.98911671 -0.21818147 -0.21818147 B -0.21818147 2.98911671 -0.21818147 C -0.21818147 -0.21818147 2.98911671 &END CELL &COORD + SCALED #Replace Po by P P 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD diff --git a/tests/QS/regtest-sym/c_28_corundum.inp b/tests/QS/regtest-sym/c_28_corundum.inp index aca30b5ddf..70c8bafba5 100644 --- a/tests/QS/regtest-sym/c_28_corundum.inp +++ b/tests/QS/regtest-sym/c_28_corundum.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al_2 O_3 (Corundum) & R(-3)c (#167) & hR10 & D5_1 & Pearson's Handbook, v. I, pp. 970-1 - UNIT SCALED_ANGSTROM A .25698400 3.62139800 3.62139800 B 3.62139800 .25698400 3.62139800 C 3.62139800 3.62139800 .25698400 &END CELL &COORD + SCALED Al .35228000 .35228000 .35228000 2.64202250 2.64202250 2.64202250 Al -.35228000 -.35228000 -.35228000 -2.64202250 -2.64202250 -2.64202250 Al .14772000 .14772000 .14772000 1.10786750 1.10786750 1.10786750 diff --git a/tests/QS/regtest-sym/c_29_Al12W.inp b/tests/QS/regtest-sym/c_29_Al12W.inp index d99c427def..dfb4f7988c 100644 --- a/tests/QS/regtest-sym/c_29_Al12W.inp +++ b/tests/QS/regtest-sym/c_29_Al12W.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al_{12} W & Im(-3) & T_h^5 & #204 & cI26 - UNIT SCALED_ANGSTROM A -3.79015000 3.79015000 3.79015000 B 3.79015000 -3.79015000 3.79015000 C 3.79015000 3.79015000 -3.79015000 &END CELL &COORD + SCALED W 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Al 0.49300000 0.30900000 0.18400000 0.00000000 1.39477520 2.34231270 Al 0.12500000 0.30900000 -0.18400000 0.00000000 -1.39477520 2.34231270 diff --git a/tests/QS/regtest-sym/c_29_BC8.inp b/tests/QS/regtest-sym/c_29_BC8.inp index adc2bc8922..2f087be7b4 100644 --- a/tests/QS/regtest-sym/c_29_BC8.inp +++ b/tests/QS/regtest-sym/c_29_BC8.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Silicon bc8 phase & Space group Ia(-3) (#206) - UNIT SCALED_ANGSTROM A -3.32000000 3.32000000 3.32000000 B 3.32000000 -3.32000000 3.32000000 C 3.32000000 3.32000000 -3.32000000 &END CELL &COORD + SCALED Si .20059940 .20059940 .20059940 .66599000 .66599000 .66599000 Si -.20059940 -.20059940 -.20059940 -.66599000 -.66599000 -.66599000 Si .29940060 .50000000 .00000000 .66599000 -.66599000 2.65401000 diff --git a/tests/QS/regtest-sym/c_29_SC16.inp b/tests/QS/regtest-sym/c_29_SC16.inp index 050d95c9e9..d580a7e10f 100644 --- a/tests/QS/regtest-sym/c_29_SC16.inp +++ b/tests/QS/regtest-sym/c_29_SC16.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #SC16 AlSb & P2_13 - T^4 #198 & cP16 - UNIT SCALED_ANGSTROM A 7.48411000 0.00000000 0.00000000 B 0.00000000 7.48411000 0.00000000 C 0.00000000 0.00000000 7.48411000 &END CELL &COORD + SCALED Al 0.14969983 0.14969983 0.14969983 1.12037000 1.12037000 1.12037000 Al 0.64970050 0.35030084 0.85030017 4.86243000 2.62169000 6.36374000 Al 0.85030017 0.64970050 0.35030084 6.36374000 4.86243000 2.62169000 diff --git a/tests/QS/regtest-sym/c_29_aN2.inp b/tests/QS/regtest-sym/c_29_aN2.inp index 099d8c5fad..2ca35a5d48 100644 --- a/tests/QS/regtest-sym/c_29_aN2.inp +++ b/tests/QS/regtest-sym/c_29_aN2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #N_2 (alpha) & Pa(-3)-T_h^6 #205 & cP8 & Wyckoff Vol I., pp. 29-30 - UNIT SCALED_ANGSTROM A 5.64400000 0.00000000 0.00000000 B 0.00000000 5.64400000 0.00000000 C 0.00000000 0.00000000 5.64400000 &END CELL &COORD + SCALED N 0.05400000 0.05400000 0.05400000 0.30477600 0.30477600 0.30477600 N 0.44600000 -0.05400000 0.55400000 2.51722400 -0.30477600 3.12677600 N -0.05400000 0.55400000 0.44600000 -0.30477600 3.12677600 2.51722400 diff --git a/tests/QS/regtest-sym/c_29_bixbyite.inp b/tests/QS/regtest-sym/c_29_bixbyite.inp index 6c33093866..d7938c1b9c 100644 --- a/tests/QS/regtest-sym/c_29_bixbyite.inp +++ b/tests/QS/regtest-sym/c_29_bixbyite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mn_2 O_3 & Ia(-3)-T_h^7 #206 (bde) & D5_3 & cI80 & Dachs, Zf Kristall. 107, 37 - UNIT SCALED_ANGSTROM A -4.70000000 4.70000000 4.70000000 B 4.70000000 -4.70000000 4.70000000 C 4.70000000 4.70000000 -4.70000000 &END CELL &COORD + SCALED Fe 0.50000000 0.50000000 0.50000000 2.35000000 2.35000000 2.35000000 Fe 0.50000000 0.00000000 0.00000000 -2.35000000 2.35000000 2.35000000 Fe 0.00000000 0.50000000 0.00000000 2.35000000 -2.35000000 2.35000000 diff --git a/tests/QS/regtest-sym/c_29_skutterudite.inp b/tests/QS/regtest-sym/c_29_skutterudite.inp index 6f65ce9917..fb99f26ff4 100644 --- a/tests/QS/regtest-sym/c_29_skutterudite.inp +++ b/tests/QS/regtest-sym/c_29_skutterudite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #As_3 Co & Im(-3) -- T^5_h (#204) & cI32 & D0_3 & Skutterudite & Ni for Co - UNIT SCALED_ANGSTROM A -4.10275000 4.10275000 4.10275000 B 4.10275000 -4.10275000 4.10275000 C 4.10275000 4.10275000 -4.10275000 &END CELL &COORD + SCALED Ni .50000000 .50000000 .50000000 2.05137500 2.05137500 2.05137500 Ni .50000000 .00000000 .00000000 -2.05137500 2.05137500 2.05137500 Ni .00000000 .50000000 .00000000 2.05137500 -2.05137500 2.05137500 diff --git a/tests/QS/regtest-sym/c_2_Cf.inp b/tests/QS/regtest-sym/c_2_Cf.inp index 2dea0f9eea..7a140961e3 100644 --- a/tests/QS/regtest-sym/c_2_Cf.inp +++ b/tests/QS/regtest-sym/c_2_Cf.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cf & P(-1) (#2, C^1_i) & aP4 & Donohue - UNIT SCALED_ANGSTROM A 3.30700000 0.00000000 0.00000000 B 0.55574000 7.39114000 0.00000000 C 0.23614000 0.02819000 2.78286000 &END CELL &COORD + SCALED # use P instead of Cf P 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P 0.00000000 0.50000000 0.00000000 0.27787000 3.69557000 0.00000000 diff --git a/tests/QS/regtest-sym/c_2_P2I4.inp b/tests/QS/regtest-sym/c_2_P2I4.inp index 83a7b62a97..f6fa4e9642 100644 --- a/tests/QS/regtest-sym/c_2_P2I4.inp +++ b/tests/QS/regtest-sym/c_2_P2I4.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #P_2 I_4 & P(-1)-C_i^1 #2 & Wyckoff, Vol. I, p 375 - UNIT SCALED_ANGSTROM A 4.56000000 0.00000000 0.00000000 B -1.00696027 6.98782019 0.00000000 C -2.15943322 0.96138158 7.01231728 &END CELL &COORD + SCALED P 0.39700000 0.63900000 0.46300000 0.16705481 4.91033677 3.24670290 P -0.39700000 -0.63900000 -0.46300000 -0.16705481 -4.91033677 -3.24670290 I 0.55700000 0.73000000 0.16500000 1.44853252 5.25973670 1.15703235 diff --git a/tests/QS/regtest-sym/c_2_aPu.inp b/tests/QS/regtest-sym/c_2_aPu.inp index f702c4a697..1cb292a86a 100644 --- a/tests/QS/regtest-sym/c_2_aPu.inp +++ b/tests/QS/regtest-sym/c_2_aPu.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha-Pu & mP16 & P2_1/m -- C_{2h}^2 (#11) & H used to denote unit cell bounda - UNIT SCALED_ANGSTROM A 6.18300000 0.00000000 0.00000000 B 0.00000000 4.82200000 0.00000000 C -2.23814410 0.00000000 10.73210510 &END CELL &COORD + SCALED #replace Pu by Te H 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 H 1.00000000 0.00000000 0.00000000 6.18300000 0.00000000 0.00000000 diff --git a/tests/QS/regtest-sym/c_31_AsCu3S4.inp b/tests/QS/regtest-sym/c_31_AsCu3S4.inp index 4c77b9c2f2..11ca79284e 100644 --- a/tests/QS/regtest-sym/c_31_AsCu3S4.inp +++ b/tests/QS/regtest-sym/c_31_AsCu3S4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AsCu_3S_4 & Lazarevicite & P(-4)3m #215 T^1_d & cP8 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 5.28000000 0.00000000 0.00000000 B 0.00000000 5.28000000 0.00000000 C 0.00000000 0.00000000 5.28000000 &END CELL &COORD + SCALED As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Cu 0.00000000 0.50000000 0.50000000 0.00000000 2.64000000 2.64000000 Cu 0.50000000 0.00000000 0.50000000 2.64000000 0.00000000 2.64000000 diff --git a/tests/QS/regtest-sym/c_31_C3Pu2.inp b/tests/QS/regtest-sym/c_31_C3Pu2.inp index b39a3c5e8b..fc13d41f93 100644 --- a/tests/QS/regtest-sym/c_31_C3Pu2.inp +++ b/tests/QS/regtest-sym/c_31_C3Pu2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C_3 Pu_2 & D5_c & I(-4)3d-T_d^6 #220 & cI40 & Pearson's Handbook - UNIT SCALED_ANGSTROM A -4.06600000 4.06600000 4.06600000 B 4.06600000 -4.06600000 4.06600000 C 4.06600000 4.06600000 -4.06600000 &END CELL &COORD + SCALED #replace Pu by Fe Fe 0.10000000 0.10000000 0.10000000 0.40660000 0.40660000 0.40660000 Fe 0.50000000 0.00000000 0.40000000 -0.40660000 3.65940000 0.40660000 diff --git a/tests/QS/regtest-sym/c_31_Cu5Zn8.inp b/tests/QS/regtest-sym/c_31_Cu5Zn8.inp index 14d60f8a70..73216fd1d0 100644 --- a/tests/QS/regtest-sym/c_31_Cu5Zn8.inp +++ b/tests/QS/regtest-sym/c_31_Cu5Zn8.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #gamma Brass Cu_5 Zn_8 & I(-4)3m - T_d^3 #217 (c^2eg) & cF52 - UNIT SCALED_ANGSTROM A -4.43450000 4.43450000 4.43450000 B 4.43450000 -4.43450000 4.43450000 C 4.43450000 4.43450000 -4.43450000 &END CELL &COORD + SCALED Zn 0.21780000 0.21780000 0.21780000 0.96583410 0.96583410 0.96583410 Zn -0.21780000 0.00000000 0.00000000 0.96583410 -0.96583410 -0.96583410 Zn 0.00000000 -0.21780000 0.00000000 -0.96583410 0.96583410 -0.96583410 diff --git a/tests/QS/regtest-sym/c_31_Fe4C.inp b/tests/QS/regtest-sym/c_31_Fe4C.inp index 65ff9244f5..951fe3f6c7 100644 --- a/tests/QS/regtest-sym/c_31_Fe4C.inp +++ b/tests/QS/regtest-sym/c_31_Fe4C.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Fe_4 C & P(-4)3m (#215) & cP5 - UNIT SCALED_ANGSTROM A 3.87800000 .00000000 .00000000 B .00000000 3.87800000 .00000000 C .00000000 .00000000 3.87800000 &END CELL &COORD + SCALED C .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Fe .26500000 .26500000 .26500000 1.02767000 1.02767000 1.02767000 Fe .26500000 -.26500000 -.26500000 1.02767000 -1.02767000 -1.02767000 diff --git a/tests/QS/regtest-sym/c_31_MgAgAs.inp b/tests/QS/regtest-sym/c_31_MgAgAs.inp index 9e18c08101..9c0141f8eb 100644 --- a/tests/QS/regtest-sym/c_31_MgAgAs.inp +++ b/tests/QS/regtest-sym/c_31_MgAgAs.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C1_b & F(-4)3m (#216) & cF12 & MgAgAs (Half Heusler) / AlLiSi (previous version had As and Ag switched) - UNIT SCALED_ANGSTROM A .00000000 3.10500000 3.10500000 B 3.10500000 .00000000 3.10500000 C 3.10500000 3.10500000 .00000000 &END CELL &COORD + SCALED Mg .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Ag .50000000 .50000000 .50000000 3.10500000 3.10500000 3.10500000 As .25000000 .25000000 .25000000 1.55250000 1.55250000 1.55250000 diff --git a/tests/QS/regtest-sym/c_31_MgSnCu4.inp b/tests/QS/regtest-sym/c_31_MgSnCu4.inp index 2190ced846..d9ff79e680 100644 --- a/tests/QS/regtest-sym/c_31_MgSnCu4.inp +++ b/tests/QS/regtest-sym/c_31_MgSnCu4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Mg Sn Cu_4 & F(-4)3m-T_d^2 #216 & cF24 & Pearson, Alloys, p. 656 - UNIT SCALED_ANGSTROM A 0.00000000 3.52183664 3.52183664 B 3.52183664 0.00000000 3.52183664 C 3.52183664 3.52183664 0.00000000 &END CELL &COORD + SCALED Mg 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Sn 0.25000000 0.25000000 0.25000000 1.76091832 1.76091832 1.76091832 Cu -0.37500000 -0.37500000 -0.37500000 -2.64137748 -2.64137748 -2.64137748 diff --git a/tests/QS/regtest-sym/c_31_SiF4.inp b/tests/QS/regtest-sym/c_31_SiF4.inp index 15180be3c9..27c4546e1f 100644 --- a/tests/QS/regtest-sym/c_31_SiF4.inp +++ b/tests/QS/regtest-sym/c_31_SiF4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Si F_4 & I(-4)3m-T_d^3 #197 & cI10 & Wyckoff, Vol. II, p 127 - UNIT SCALED_ANGSTROM A -2.70500000 2.70500000 2.70500000 B 2.70500000 -2.70500000 2.70500000 C 2.70500000 2.70500000 -2.70500000 &END CELL &COORD + SCALED Si 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F 0.33000000 0.33000000 0.33000000 0.89265000 0.89265000 0.89265000 F -0.33000000 0.00000000 0.00000000 0.89265000 -0.89265000 -0.89265000 diff --git a/tests/QS/regtest-sym/c_31_aMn.inp b/tests/QS/regtest-sym/c_31_aMn.inp index 975225a44f..52340f5c49 100644 --- a/tests/QS/regtest-sym/c_31_aMn.inp +++ b/tests/QS/regtest-sym/c_31_aMn.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #alpha Mn & I(-4)3m-T_d^3 #217 (acg^2) & A12 & cI58 & Donohue, p 192 - UNIT SCALED_ANGSTROM A -4.45640000 4.45640000 4.45640000 B 4.45640000 -4.45640000 4.45640000 C 4.45640000 4.45640000 -4.45640000 &END CELL &COORD + SCALED Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Mn 0.63574000 0.63574000 0.63574000 2.83311174 2.83311174 2.83311174 Mn -0.63574000 0.00000000 0.00000000 2.83311174 -2.83311174 -2.83311174 diff --git a/tests/QS/regtest-sym/c_31_cl16.inp b/tests/QS/regtest-sym/c_31_cl16.inp index b45ea42f50..f7a209230d 100644 --- a/tests/QS/regtest-sym/c_31_cl16.inp +++ b/tests/QS/regtest-sym/c_31_cl16.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Li & cI16 & I(-4)3d-T_d^6 & Hanfland et al., Nature 408, 174-8 (9 November 2000) - UNIT SCALED_ANGSTROM A -2.63580000 2.63580000 2.63580000 B 2.63580000 -2.63580000 2.63580000 C 2.63580000 2.63580000 -2.63580000 &END CELL &COORD + SCALED Li 0.09800000 0.09800000 0.09800000 0.25830840 0.25830840 0.25830840 Li -0.40200000 -0.40200000 -0.40200000 -1.05959160 -1.05959160 -1.05959160 Li 0.40200000 0.50000000 0.00000000 0.25830840 -0.25830840 2.37749160 diff --git a/tests/QS/regtest-sym/c_31_sulvanite.inp b/tests/QS/regtest-sym/c_31_sulvanite.inp index 1da82995e9..f934041038 100644 --- a/tests/QS/regtest-sym/c_31_sulvanite.inp +++ b/tests/QS/regtest-sym/c_31_sulvanite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cu_3S_4V & Sulvanite & P(-4)3m #215 T^1_d & H2_4 & cP8 - UNIT SCALED_ANGSTROM A 5.39120000 .00000000 .00000000 B .00000000 5.39120000 .00000000 C .00000000 .00000000 5.39120000 &END CELL &COORD + SCALED V .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Cu .50000000 .00000000 .00000000 2.69560000 .00000000 .00000000 Cu .00000000 .50000000 .00000000 .00000000 2.69560000 .00000000 diff --git a/tests/QS/regtest-sym/c_31_zincblende.inp b/tests/QS/regtest-sym/c_31_zincblende.inp index 19ae0bf456..e7df52e8fa 100644 --- a/tests/QS/regtest-sym/c_31_zincblende.inp +++ b/tests/QS/regtest-sym/c_31_zincblende.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #ZnS (Zincblende) & Fm(-3)m-T_d^2 #216 & cF8 & B3 & Wyckoff v I p 108-110 - UNIT SCALED_ANGSTROM A 0.00000000 2.70465000 2.70465000 B 2.70465000 0.00000000 2.70465000 C 2.70465000 2.70465000 0.00000000 &END CELL &COORD + SCALED Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S 0.25000000 0.25000000 0.25000000 1.35232500 1.35232500 1.35232500 &END COORD diff --git a/tests/QS/regtest-sym/c_32_Ag2O.inp b/tests/QS/regtest-sym/c_32_Ag2O.inp index d9516944a7..28fb5f07c8 100644 --- a/tests/QS/regtest-sym/c_32_Ag2O.inp +++ b/tests/QS/regtest-sym/c_32_Ag2O.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ag_2 O (Cuprite) Pn(-3)m (#224) & cP6 & C3 - UNIT SCALED_ANGSTROM A 4.72300000 .00000000 .00000000 B .00000000 4.72300000 .00000000 C .00000000 .00000000 4.72300000 &END CELL &COORD + SCALED Ag .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Ag .00000000 .50000000 .50000000 .00000000 2.36150000 2.36150000 Ag .50000000 .00000000 .50000000 2.36150000 .00000000 2.36150000 diff --git a/tests/QS/regtest-sym/c_32_B6Cu.inp b/tests/QS/regtest-sym/c_32_B6Cu.inp index 008b96f178..eacd8ee3f4 100644 --- a/tests/QS/regtest-sym/c_32_B6Cu.inp +++ b/tests/QS/regtest-sym/c_32_B6Cu.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #B_6 Ca & Pm(-3)m & #221 & cP7 & D2_1 - UNIT SCALED_ANGSTROM A 4.14500000 .00000000 .00000000 B .00000000 4.14500000 .00000000 C .00000000 .00000000 4.14500000 &END CELL &COORD + SCALED Ca .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 B .20700000 .50000000 .50000000 .85801500 2.07250000 2.07250000 B -.20700000 .50000000 .50000000 -.85801500 2.07250000 2.07250000 diff --git a/tests/QS/regtest-sym/c_32_BaHg11.inp b/tests/QS/regtest-sym/c_32_BaHg11.inp index 888aaae948..a7163506c0 100644 --- a/tests/QS/regtest-sym/c_32_BaHg11.inp +++ b/tests/QS/regtest-sym/c_32_BaHg11.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ba Hg_{11} & Pm(-3)m-O_h^1 #221 & cP36 & D2_e & Pearon's Alloys pp. 751-3 - UNIT SCALED_ANGSTROM A 9.60000000 0.00000000 0.00000000 B 0.00000000 9.60000000 0.00000000 C 0.00000000 0.00000000 9.60000000 &END CELL &COORD + SCALED Ba 0.50000000 0.00000000 0.00000000 4.80000000 0.00000000 0.00000000 Ba 0.00000000 0.50000000 0.00000000 0.00000000 4.80000000 0.00000000 Ba 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 4.80000000 diff --git a/tests/QS/regtest-sym/c_32_Ca33Ge.inp b/tests/QS/regtest-sym/c_32_Ca33Ge.inp index e54d0c3ab5..e81a68f88e 100644 --- a/tests/QS/regtest-sym/c_32_Ca33Ge.inp +++ b/tests/QS/regtest-sym/c_32_Ca33Ge.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CTi_2 & Fd(-3)m & #227 & O_h^7 & cF48 - UNIT SCALED_ANGSTROM A 0.00000000 4.30000000 4.30000000 B 4.30000000 0.00000000 4.30000000 C 4.30000000 4.30000000 0.00000000 &END CELL &COORD + SCALED C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 C 0.00000000 1.00000000 0.50000000 6.45000000 2.15000000 4.30000000 C 1.00000000 0.50000000 0.00000000 2.15000000 4.30000000 6.45000000 diff --git a/tests/QS/regtest-sym/c_32_Ca7Ge.inp b/tests/QS/regtest-sym/c_32_Ca7Ge.inp index dfe9b1d769..a0518247c6 100644 --- a/tests/QS/regtest-sym/c_32_Ca7Ge.inp +++ b/tests/QS/regtest-sym/c_32_Ca7Ge.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ca_7 Ge & Fm(-3)m-O_h^5 #225 & cF32 & Pearson's Handbook Vol. IV, p. 2057 - UNIT SCALED_ANGSTROM A 0.00000000 4.72500000 4.72500000 B 4.72500000 0.00000000 4.72500000 C 4.72500000 4.72500000 0.00000000 &END CELL &COORD + SCALED Ge 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ca 0.50000000 0.00000000 0.00000000 0.00000000 2.36250000 2.36250000 Ca 0.00000000 0.50000000 0.00000000 2.36250000 0.00000000 2.36250000 diff --git a/tests/QS/regtest-sym/c_32_Cr23C6.inp b/tests/QS/regtest-sym/c_32_Cr23C6.inp index 52db6f78d0..ad4efa35c0 100644 --- a/tests/QS/regtest-sym/c_32_Cr23C6.inp +++ b/tests/QS/regtest-sym/c_32_Cr23C6.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Cr_{23}C_6 & Fm(-3)m-O_h^5 #225 (acefh) & cF116 & D8_4 - UNIT SCALED_ANGSTROM A 0.00000000 5.32500000 5.32500000 B 5.32500000 0.00000000 5.32500000 C 5.32500000 5.32500000 0.00000000 &END CELL &COORD + SCALED Mn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.25000000 0.25000000 0.25000000 2.66250000 2.66250000 2.66250000 Fe 0.75000000 0.75000000 0.75000000 7.98750000 7.98750000 7.98750000 diff --git a/tests/QS/regtest-sym/c_32_Cr3Si.inp b/tests/QS/regtest-sym/c_32_Cr3Si.inp index 813534ff70..eb34d97d66 100644 --- a/tests/QS/regtest-sym/c_32_Cr3Si.inp +++ b/tests/QS/regtest-sym/c_32_Cr3Si.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cr_3 Si & Pm(-3)n-O_h^3 #223 & A15 & cP8 & Nevitt, Ch. 13 in Westbrook - UNIT SCALED_ANGSTROM A 4.55000000 0.00000000 0.00000000 B 0.00000000 4.55000000 0.00000000 C 0.00000000 0.00000000 4.55000000 &END CELL &COORD + SCALED Si 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Si 0.50000000 0.50000000 0.50000000 2.27500000 2.27500000 2.27500000 Cr 0.25000000 0.50000000 0.00000000 1.13750000 2.27500000 0.00000000 diff --git a/tests/QS/regtest-sym/c_32_CsCl.inp b/tests/QS/regtest-sym/c_32_CsCl.inp index 1a30da7a1d..16992a7552 100644 --- a/tests/QS/regtest-sym/c_32_CsCl.inp +++ b/tests/QS/regtest-sym/c_32_CsCl.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CsCl & Pm(-3)m-O_h^1 #221 & cP2 & B2 & Kittel p. 17 - UNIT SCALED_ANGSTROM A 4.11000000 0.00000000 0.00000000 B 0.00000000 4.11000000 0.00000000 C 0.00000000 0.00000000 4.11000000 &END CELL &COORD + SCALED Cs 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Cl 0.50000000 0.50000000 0.50000000 2.05500000 2.05500000 2.05500000 &END COORD diff --git a/tests/QS/regtest-sym/c_32_Cu2Mg.inp b/tests/QS/regtest-sym/c_32_Cu2Mg.inp index fda085c731..63b4190fd3 100644 --- a/tests/QS/regtest-sym/c_32_Cu2Mg.inp +++ b/tests/QS/regtest-sym/c_32_Cu2Mg.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cu_2Mg (cubic Laves) & Fd(-3)m-O_h^7 (#227) & cF24 & C15 & Wyckoff Vol. I, p. 365 - UNIT SCALED_ANGSTROM A 0.00000000 3.51000000 3.51000000 B 3.51000000 0.00000000 3.51000000 C 3.51000000 3.51000000 0.00000000 &END CELL &COORD + SCALED Mg 0.12500000 0.12500000 0.12500000 0.87750000 0.87750000 0.87750000 Mg -0.12500000 -0.12500000 -0.12500000 -0.87750000 -0.87750000 -0.87750000 Cu 0.50000000 0.50000000 0.50000000 3.51000000 3.51000000 3.51000000 diff --git a/tests/QS/regtest-sym/c_32_Cu3Au.inp b/tests/QS/regtest-sym/c_32_Cu3Au.inp index 0d3b86aa5f..6d39c727d1 100644 --- a/tests/QS/regtest-sym/c_32_Cu3Au.inp +++ b/tests/QS/regtest-sym/c_32_Cu3Au.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cu_3 Au & Pm(-3)m-O_h^1 #221 & cP4 & L1_2 & Pearson's Alloys p. 322 - UNIT SCALED_ANGSTROM A 3.75000000 0.00000000 0.00000000 B 0.00000000 3.75000000 0.00000000 C 0.00000000 0.00000000 3.75000000 &END CELL &COORD + SCALED Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Cu 0.00000000 0.50000000 0.50000000 0.00000000 1.87500000 1.87500000 Cu 0.50000000 0.00000000 0.50000000 1.87500000 0.00000000 1.87500000 diff --git a/tests/QS/regtest-sym/c_32_F3W3C.inp b/tests/QS/regtest-sym/c_32_F3W3C.inp index f6586fc9b5..d5ed7acb83 100644 --- a/tests/QS/regtest-sym/c_32_F3W3C.inp +++ b/tests/QS/regtest-sym/c_32_F3W3C.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Fe_3 W_3 C & E9_3 & Fd(-3)m-O_h^7 #227 & cF112 & Strukturbericht II pp. 71-2 - UNIT SCALED_ANGSTROM A 0.00000000 5.52000000 5.52000000 B 5.52000000 0.00000000 5.52000000 C 5.52000000 5.52000000 0.00000000 &END CELL &COORD + SCALED C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 C 0.50000000 0.00000000 0.00000000 0.00000000 2.76000000 2.76000000 C 0.00000000 0.50000000 0.00000000 2.76000000 0.00000000 2.76000000 diff --git a/tests/QS/regtest-sym/c_32_Ga4Ni3.inp b/tests/QS/regtest-sym/c_32_Ga4Ni3.inp index a0d52a4cb6..93d51bb882 100644 --- a/tests/QS/regtest-sym/c_32_Ga4Ni3.inp +++ b/tests/QS/regtest-sym/c_32_Ga4Ni3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ga_4 Ni_3 & Ia(-3)d & O_h^{10} & #230 & cI112 & Pearson's Handbook - UNIT SCALED_ANGSTROM A -5.70550000 5.70550000 5.70550000 B 5.70550000 -5.70550000 5.70550000 C 5.70550000 5.70550000 -5.70550000 &END CELL &COORD + SCALED Ga 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ga 0.00000000 0.50000000 0.50000000 5.70550000 0.00000000 0.00000000 Ga 0.50000000 0.00000000 0.50000000 0.00000000 5.70550000 0.00000000 diff --git a/tests/QS/regtest-sym/c_32_Heusler.inp b/tests/QS/regtest-sym/c_32_Heusler.inp index caf5f0a319..211f22d2c6 100644 --- a/tests/QS/regtest-sym/c_32_Heusler.inp +++ b/tests/QS/regtest-sym/c_32_Heusler.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AlMnCu_2 cF16 Fm(-3)m (#225) L2_1 (Heusler) - UNIT SCALED_ANGSTROM A .00000000 2.97850000 2.97850000 B 2.97850000 .00000000 2.97850000 C 2.97850000 2.97850000 .00000000 &END CELL &COORD + SCALED Al .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Mn .50000000 .50000000 .50000000 2.97850000 2.97850000 2.97850000 Cu -.25000000 -.25000000 -.25000000 -1.48925000 -1.48925000 -1.48925000 diff --git a/tests/QS/regtest-sym/c_32_La2O3.inp b/tests/QS/regtest-sym/c_32_La2O3.inp index 535a8feadc..dfb51ed92a 100644 --- a/tests/QS/regtest-sym/c_32_La2O3.inp +++ b/tests/QS/regtest-sym/c_32_La2O3.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #cubic La_2 O_3 & Im(-3)m-O_h^9 #229 & cI5 & O 1/2 filled & Villars and Calvert, Pearson's Handbook IV, 4189 - UNIT SCALED_ANGSTROM A -2.25500000 2.25500000 2.25500000 B 2.25500000 -2.25500000 2.25500000 C 2.25500000 2.25500000 -2.25500000 &END CELL &COORD + SCALED La 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 O 0.00000000 0.50000000 0.50000000 2.25500000 0.00000000 0.00000000 O 0.50000000 0.00000000 0.50000000 0.00000000 2.25500000 0.00000000 diff --git a/tests/QS/regtest-sym/c_32_NaCl.inp b/tests/QS/regtest-sym/c_32_NaCl.inp index 6ba77a5c0f..d7e513bee6 100644 --- a/tests/QS/regtest-sym/c_32_NaCl.inp +++ b/tests/QS/regtest-sym/c_32_NaCl.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #NaCl & Fm(-3)m-O_h^5 #225 & cF8 & B1 & Kittel p. 17 - UNIT SCALED_ANGSTROM A 0.00000000 2.81500000 2.81500000 B 2.81500000 0.00000000 2.81500000 C 2.81500000 2.81500000 0.00000000 &END CELL &COORD + SCALED Na 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Cl 0.50000000 0.50000000 0.50000000 2.81500000 2.81500000 2.81500000 &END COORD diff --git a/tests/QS/regtest-sym/c_32_NbO.inp b/tests/QS/regtest-sym/c_32_NbO.inp index 67200dcbb7..95fc006474 100644 --- a/tests/QS/regtest-sym/c_32_NbO.inp +++ b/tests/QS/regtest-sym/c_32_NbO.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #NbO Pm(-3)m (O^1_{h}, #221) & cP6 - UNIT SCALED_ANGSTROM A 4.21200000 .00000000 .00000000 B .00000000 4.21200000 .00000000 C .00000000 .00000000 4.21200000 &END CELL &COORD + SCALED Nb .00000000 .50000000 .50000000 .00000000 2.10600000 2.10600000 Nb .50000000 .00000000 .50000000 2.10600000 .00000000 2.10600000 Nb .50000000 .50000000 .00000000 2.10600000 2.10600000 .00000000 diff --git a/tests/QS/regtest-sym/c_32_NiTi2.inp b/tests/QS/regtest-sym/c_32_NiTi2.inp index 112211fd9e..e7f26e92e5 100644 --- a/tests/QS/regtest-sym/c_32_NiTi2.inp +++ b/tests/QS/regtest-sym/c_32_NiTi2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #NiTi_2 & Fd(-3)m-O_h^7 #227 & cF96 & Pearson's Handbook Vol. IV, p. 4715 - UNIT SCALED_ANGSTROM A 0.00000000 5.65965000 5.65965000 B 5.65965000 0.00000000 5.65965000 C 5.65965000 5.65965000 0.00000000 &END CELL &COORD + SCALED Ti 0.00000000 0.50000000 0.50000000 5.65965000 2.82982500 2.82982500 Ti 0.50000000 0.00000000 0.50000000 2.82982500 5.65965000 2.82982500 Ti 0.50000000 0.50000000 0.00000000 2.82982500 2.82982500 5.65965000 diff --git a/tests/QS/regtest-sym/c_32_Pt3O4.inp b/tests/QS/regtest-sym/c_32_Pt3O4.inp index 7e95c1de97..93db2aee39 100644 --- a/tests/QS/regtest-sym/c_32_Pt3O4.inp +++ b/tests/QS/regtest-sym/c_32_Pt3O4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Pt_3 O_4 & Im(-3)m & O_h^9 & # 229 & cI14 - UNIT SCALED_ANGSTROM A -3.11300000 3.11300000 3.11300000 B 3.11300000 -3.11300000 3.11300000 C 3.11300000 3.11300000 -3.11300000 &END CELL &COORD + SCALED Pt .00000000 .50000000 .50000000 3.11300000 .00000000 -.00000000 Pt .50000000 .00000000 .50000000 .00000000 3.11300000 -.00000000 Pt .50000000 .50000000 .00000000 .00000000 -.00000000 3.11300000 diff --git a/tests/QS/regtest-sym/c_32_Sb2Tl7.inp b/tests/QS/regtest-sym/c_32_Sb2Tl7.inp index 131dcc126f..fa6a37a799 100644 --- a/tests/QS/regtest-sym/c_32_Sb2Tl7.inp +++ b/tests/QS/regtest-sym/c_32_Sb2Tl7.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Sb_2 Tl_7 & Im(-3)m & O_h^9 & #229 & cI54 - UNIT SCALED_ANGSTROM A -5.80900000 5.80900000 5.80900000 B 5.80900000 -5.80900000 5.80900000 C 5.80900000 5.80900000 -5.80900000 &END CELL &COORD + SCALED Tl 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Tl 0.34080000 0.34080000 0.34080000 1.97970720 1.97970720 1.97970720 Tl 0.34080000 0.00000000 0.00000000 -1.97970720 1.97970720 1.97970720 diff --git a/tests/QS/regtest-sym/c_32_Si34.inp b/tests/QS/regtest-sym/c_32_Si34.inp index ee9a175e6a..2fe3475912 100644 --- a/tests/QS/regtest-sym/c_32_Si34.inp +++ b/tests/QS/regtest-sym/c_32_Si34.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Si(34) Clathrate & Fd(-3)m-O_h^7 #227 & cF136 & Adams et al. PRB 49, 8048 (1994) - UNIT SCALED_ANGSTROM A .00000000 7.43200000 7.43200000 B 7.43200000 .00000000 7.43200000 C 7.43200000 7.43200000 .00000000 &END CELL &COORD + SCALED Si .12500000 .12500000 .12500000 1.85800000 1.85800000 1.85800000 Si -.12500000 -.12500000 -.12500000 -1.85800000 -1.85800000 -1.85800000 Si .21740000 .21740000 .21740000 3.23143360 3.23143360 3.23143360 diff --git a/tests/QS/regtest-sym/c_32_Si46.inp b/tests/QS/regtest-sym/c_32_Si46.inp index fb3557d50d..c5f53f559d 100644 --- a/tests/QS/regtest-sym/c_32_Si46.inp +++ b/tests/QS/regtest-sym/c_32_Si46.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Si(46) Clathrate & Pm(-3)n-O_h^3 #223 & cP46 & Adams et al. PRB 49, 8048 (1994) - UNIT SCALED_ANGSTROM A 10.35500000 .00000000 .00000000 B .00000000 10.35500000 .00000000 C .00000000 .00000000 10.35500000 &END CELL &COORD + SCALED Si .25000000 .50000000 .00000000 2.58875000 5.17750000 .00000000 Si .00000000 .25000000 .50000000 .00000000 2.58875000 5.17750000 Si .50000000 .00000000 .25000000 5.17750000 .00000000 2.58875000 diff --git a/tests/QS/regtest-sym/c_32_UB12.inp b/tests/QS/regtest-sym/c_32_UB12.inp index 0a1699a547..80de7326aa 100644 --- a/tests/QS/regtest-sym/c_32_UB12.inp +++ b/tests/QS/regtest-sym/c_32_UB12.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #U B_{12} & Fm(-3)m-O_h^5 #225 & cF52 & D2_f & Pearon's Alloys pp. 757-8 - UNIT SCALED_ANGSTROM A 0.00000000 3.73850000 3.73850000 B 3.73850000 0.00000000 3.73850000 C 3.73850000 3.73850000 0.00000000 &END CELL &COORD + SCALED #replace U by Ti Ti 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B -0.16666667 0.50000000 0.50000000 3.73850000 1.24616667 1.24616667 diff --git a/tests/QS/regtest-sym/c_32_aPo.inp b/tests/QS/regtest-sym/c_32_aPo.inp index c270925783..4ea82c0e91 100644 --- a/tests/QS/regtest-sym/c_32_aPo.inp +++ b/tests/QS/regtest-sym/c_32_aPo.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Po & Pm(-3)m-O_h^1 #221 & cP1 & A_h & Kittel, 23 - UNIT SCALED_ANGSTROM A 3.34000000 0.00000000 0.00000000 B 0.00000000 3.34000000 0.00000000 C 0.00000000 0.00000000 3.34000000 &END CELL &COORD + SCALED #replace Po by Ni Ni 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 &END COORD diff --git a/tests/QS/regtest-sym/c_32_aReO3.inp b/tests/QS/regtest-sym/c_32_aReO3.inp index 4a7b063af2..00ab1bdd1a 100644 --- a/tests/QS/regtest-sym/c_32_aReO3.inp +++ b/tests/QS/regtest-sym/c_32_aReO3.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #alpha Re O_3 & Pm(-3)m (#221) & cP4 & D0_9 - UNIT SCALED_ANGSTROM A 3.74774000 .00000000 .00000000 B .00000000 3.74774000 .00000000 C .00000000 .00000000 3.74774000 &END CELL &COORD + SCALED Re .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 O .50000000 .00000000 .00000000 1.87387000 .00000000 .00000000 O .00000000 .50000000 .00000000 .00000000 1.87387000 .00000000 diff --git a/tests/QS/regtest-sym/c_32_austerite.inp b/tests/QS/regtest-sym/c_32_austerite.inp index 34435fbd69..16974676b8 100644 --- a/tests/QS/regtest-sym/c_32_austerite.inp +++ b/tests/QS/regtest-sym/c_32_austerite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #32 atom simple supercell of fcc with full symmetry & Pm(-3)m & O_h^1 & #221 & c - UNIT SCALED_ANGSTROM A 7.04000000 0.00000000 0.00000000 B 0.00000000 7.04000000 0.00000000 C 0.00000000 0.00000000 7.04000000 &END CELL &COORD + SCALED Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.00000000 0.24500000 0.24500000 0.00000000 1.72480000 1.72480000 Fe 0.24500000 0.00000000 0.24500000 1.72480000 0.00000000 1.72480000 diff --git a/tests/QS/regtest-sym/c_32_bcc.inp b/tests/QS/regtest-sym/c_32_bcc.inp index 9da2631924..d6c89d887c 100644 --- a/tests/QS/regtest-sym/c_32_bcc.inp +++ b/tests/QS/regtest-sym/c_32_bcc.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Nb (for W) & Im(-3)m & #229 & cI2 & A2 & Ashcroft and Mermin, 70 - UNIT SCALED_ANGSTROM A -1.65000000 1.65000000 1.65000000 B 1.65000000 -1.65000000 1.65000000 C 1.65000000 1.65000000 -1.65000000 &END CELL &COORD + SCALED Nb .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 &END COORD &PRINT diff --git a/tests/QS/regtest-sym/c_32_bcristobalite.inp b/tests/QS/regtest-sym/c_32_bcristobalite.inp index db1220eed9..c8593475ed 100644 --- a/tests/QS/regtest-sym/c_32_bcristobalite.inp +++ b/tests/QS/regtest-sym/c_32_bcristobalite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ideal beta-Cristobalite (SiO_2) & Fd(-3)m (#227, O^7_h) & cF24 & C9 & Wyckoff, Vol. I, pp. 318-19, Pearson's Handbook Vol. IV, p. 4759 - UNIT SCALED_ANGSTROM A .00000000 3.58300000 3.58300000 B 3.58300000 .00000000 3.58300000 C 3.58300000 3.58300000 .00000000 &END CELL &COORD + SCALED Si .12500000 .12500000 .12500000 .89575000 .89575000 .89575000 Si -.12500000 -.12500000 -.12500000 -.89575000 -.89575000 -.89575000 O .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 diff --git a/tests/QS/regtest-sym/c_32_causterite.inp b/tests/QS/regtest-sym/c_32_causterite.inp index e5d3ace547..4467210641 100644 --- a/tests/QS/regtest-sym/c_32_causterite.inp +++ b/tests/QS/regtest-sym/c_32_causterite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #27 atom fcc supercell of fcc with full symmetry & Fm(-3)m & O_h^5 & #225 & cF10 - UNIT SCALED_ANGSTROM A 0.00000000 5.28000000 5.28000000 B 5.28000000 0.00000000 5.28000000 C 5.28000000 5.28000000 0.00000000 &END CELL &COORD + SCALED Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.32000000 0.00000000 0.00000000 0.00000000 1.68960000 1.68960000 Fe 0.00000000 0.32000000 0.00000000 1.68960000 0.00000000 1.68960000 diff --git a/tests/QS/regtest-sym/c_32_cferrite.inp b/tests/QS/regtest-sym/c_32_cferrite.inp index c97a656991..ee9a74a83e 100644 --- a/tests/QS/regtest-sym/c_32_cferrite.inp +++ b/tests/QS/regtest-sym/c_32_cferrite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #32 atom bcc supercell of bcc with full symmetry & Fm(-3)m & O_h^5 & #225 & cF12 - UNIT SCALED_ANGSTROM A 0.00000000 5.74000000 5.74000000 B 5.74000000 0.00000000 5.74000000 C 5.74000000 5.74000000 0.00000000 &END CELL &COORD + SCALED Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.12000000 0.12000000 0.12000000 1.37760000 1.37760000 1.37760000 Fe 0.36000000 -0.12000000 -0.12000000 -1.37760000 1.37760000 1.37760000 diff --git a/tests/QS/regtest-sym/c_32_diamond.inp b/tests/QS/regtest-sym/c_32_diamond.inp index 27739829db..a772e1bf2d 100644 --- a/tests/QS/regtest-sym/c_32_diamond.inp +++ b/tests/QS/regtest-sym/c_32_diamond.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C (Diamond) & Fd(-3)m & #227 & O_h^7 & cF8 & A4 & Ashcroft and Mermin, 76 - UNIT SCALED_ANGSTROM A 0.00000000 1.78500000 1.78500000 B 1.78500000 0.00000000 1.78500000 C 1.78500000 1.78500000 0.00000000 &END CELL &COORD + SCALED C 0.12500000 0.12500000 0.12500000 0.44625000 0.44625000 0.44625000 C -0.12500000 -0.12500000 -0.12500000 -0.44625000 -0.44625000 -0.44625000 &END COORD diff --git a/tests/QS/regtest-sym/c_32_fcc.inp b/tests/QS/regtest-sym/c_32_fcc.inp index 9ced39efbc..0dee683914 100644 --- a/tests/QS/regtest-sym/c_32_fcc.inp +++ b/tests/QS/regtest-sym/c_32_fcc.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Au (standing in for Cu) & Fm(-3)m & #225 & cF4 & A1 & Ashcroft and Mermin, 70 - UNIT SCALED_ANGSTROM A .00000000 2.04000000 2.04000000 B 2.04000000 .00000000 2.04000000 C 2.04000000 2.04000000 .00000000 &END CELL &COORD + SCALED Au .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 &END COORD &PRINT diff --git a/tests/QS/regtest-sym/c_32_ferrite.inp b/tests/QS/regtest-sym/c_32_ferrite.inp index 681edf2ae0..7f6516ae17 100644 --- a/tests/QS/regtest-sym/c_32_ferrite.inp +++ b/tests/QS/regtest-sym/c_32_ferrite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #16 atom simple cubic supercell of bcc with full symmetry & Pm(-3)m & O_h^1 & #2 - UNIT SCALED_ANGSTROM A 5.74000000 0.00000000 0.00000000 B 0.00000000 5.74000000 0.00000000 C 0.00000000 0.00000000 5.74000000 &END CELL &COORD + SCALED Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.24500000 0.24500000 0.24500000 1.40630000 1.40630000 1.40630000 Fe -0.24500000 0.24500000 0.24500000 -1.40630000 1.40630000 1.40630000 diff --git a/tests/QS/regtest-sym/c_32_fluorite.inp b/tests/QS/regtest-sym/c_32_fluorite.inp index b4a794ef45..c36be65e92 100644 --- a/tests/QS/regtest-sym/c_32_fluorite.inp +++ b/tests/QS/regtest-sym/c_32_fluorite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CaF_2 & Fm(-3)m-O_h^5 #225 & Fluorite & cF12 & C1 & Wyckoff v. I pp. 239-242 - UNIT SCALED_ANGSTROM A 0.00000000 2.73147500 2.73147500 B 2.73147500 0.00000000 2.73147500 C 2.73147500 2.73147500 0.00000000 &END CELL &COORD + SCALED Ca 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F 0.25000000 0.25000000 0.25000000 1.36573750 1.36573750 1.36573750 F 0.75000000 0.75000000 0.75000000 4.09721250 4.09721250 4.09721250 diff --git a/tests/QS/regtest-sym/c_32_hausterite.inp b/tests/QS/regtest-sym/c_32_hausterite.inp index 2defafca01..6b2d75a224 100644 --- a/tests/QS/regtest-sym/c_32_hausterite.inp +++ b/tests/QS/regtest-sym/c_32_hausterite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #16 atom bcc supercell of fcc with full symmetry & Im(-3)m & O_h^9 & #229 & cI32 - UNIT SCALED_ANGSTROM A -3.52000000 3.52000000 3.52000000 B 3.52000000 -3.52000000 3.52000000 C 3.52000000 3.52000000 -3.52000000 &END CELL &COORD + SCALED Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.47500000 0.23750000 0.23750000 0.00000000 1.67200000 1.67200000 Fe 0.23750000 0.47500000 0.23750000 1.67200000 0.00000000 1.67200000 diff --git a/tests/QS/regtest-sym/c_32_hferrite16.inp b/tests/QS/regtest-sym/c_32_hferrite16.inp index d6744f9ed8..91cfee8224 100644 --- a/tests/QS/regtest-sym/c_32_hferrite16.inp +++ b/tests/QS/regtest-sym/c_32_hferrite16.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #8 atom bcc supercell of bcc with full symmetry & Im(-3)m & O_h^9 & #229 & cI16 - UNIT SCALED_ANGSTROM A -2.87000000 2.87000000 2.87000000 B 2.87000000 -2.87000000 2.87000000 C 2.87000000 2.87000000 -2.87000000 &END CELL &COORD + SCALED Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.50000000 0.50000000 0.50000000 1.43500000 1.43500000 1.43500000 Fe 0.50000000 0.00000000 0.00000000 -1.43500000 1.43500000 1.43500000 diff --git a/tests/QS/regtest-sym/c_32_hferrite54.inp b/tests/QS/regtest-sym/c_32_hferrite54.inp index c83d6c885a..754c55b878 100644 --- a/tests/QS/regtest-sym/c_32_hferrite54.inp +++ b/tests/QS/regtest-sym/c_32_hferrite54.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #27 atom bcc supercell of bcc with full symmetry & Im(-3)m & O_h^9 & #229 & cI27 - UNIT SCALED_ANGSTROM A -4.30500000 4.30500000 4.30500000 B 4.30500000 -4.30500000 4.30500000 C 4.30500000 4.30500000 -4.30500000 &END CELL &COORD + SCALED Cr 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Fe 0.30000000 0.30000000 0.30000000 1.29150000 1.29150000 1.29150000 Fe 0.30000000 0.00000000 0.00000000 -1.29150000 1.29150000 1.29150000 diff --git a/tests/QS/regtest-sym/c_32_spinel.inp b/tests/QS/regtest-sym/c_32_spinel.inp index c18909f41c..e5df7cec6c 100644 --- a/tests/QS/regtest-sym/c_32_spinel.inp +++ b/tests/QS/regtest-sym/c_32_spinel.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al Mg_2 O_4 & Fd(-3m) (#227) & cF56 & H1_1 & Spinel & Pearson's Handbook v. I, p. 906 - UNIT SCALED_ANGSTROM A .00000000 4.03750000 4.03750000 B 4.03750000 .00000000 4.03750000 C 4.03750000 4.03750000 .00000000 &END CELL &COORD + SCALED Mg .12500000 .12500000 .12500000 1.00937500 1.00937500 1.00937500 Mg -.12500000 -.12500000 -.12500000 -1.00937500 -1.00937500 -1.00937500 Al .50000000 .50000000 .50000000 4.03750000 4.03750000 4.03750000 diff --git a/tests/QS/regtest-sym/c_3_Te.inp b/tests/QS/regtest-sym/c_3_Te.inp index d34b18511d..1397c8df7c 100644 --- a/tests/QS/regtest-sym/c_3_Te.inp +++ b/tests/QS/regtest-sym/c_3_Te.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #High-pressure Te & mP4 & P2_1-C_2^2 #4 - UNIT SCALED_ANGSTROM A 3.10400000 0.00000000 0.00000000 B 0.00000000 7.51300000 0.00000000 C -0.22505656 0.00000000 4.75467660 &END CELL &COORD + SCALED Te 0.25000000 0.23000000 0.48000000 0.66797285 1.72799000 2.28224477 Te -0.25000000 0.73000000 -0.48000000 -0.66797285 5.48449000 -2.28224477 Te 0.48000000 0.00000000 0.02000000 1.48541887 0.00000000 0.09509353 diff --git a/tests/QS/regtest-sym/c_4_PbZrO3.inp b/tests/QS/regtest-sym/c_4_PbZrO3.inp index eaa5dc742c..4d5408abcd 100644 --- a/tests/QS/regtest-sym/c_4_PbZrO3.inp +++ b/tests/QS/regtest-sym/c_4_PbZrO3.inp @@ -13,12 +13,12 @@ &SUBSYS #Pb Zr_{.52} Ti_{.48} O_3 & Cm-C_s^3 #8 & mC10 & Noheda et al., PRB 61, 8687 (20 &CELL - UNIT SCALED_ANGSTROM A 2.86102000 -2.85478500 0.00000000 B 2.86102000 2.85478500 0.00000000 C -0.03595300 0.00000000 4.13635380 &END CELL &COORD + SCALED Pb 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Zr 0.52300000 0.52300000 0.44920000 2.97647683 0.00000000 1.85805013 O 0.55150000 0.55150000 -0.09940000 3.15927879 0.00000000 -0.41115357 diff --git a/tests/QS/regtest-sym/c_5_AgAuTe4.inp b/tests/QS/regtest-sym/c_5_AgAuTe4.inp index e641f2dff0..1e3df3f40a 100644 --- a/tests/QS/regtest-sym/c_5_AgAuTe4.inp +++ b/tests/QS/regtest-sym/c_5_AgAuTe4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ag Au Te_4 & P2/c-C_{2h}^4 #13 & mP12 & E1_b & Pearson's Handbook v. I, p. 501 - UNIT SCALED_ANGSTROM A 8.96000000 0.00000000 0.00000000 B 0.00000000 4.49000000 0.00000000 C -12.03859891 0.00000000 8.29557329 &END CELL &COORD + SCALED Ag 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ag 0.00000000 0.00000000 0.50000000 -6.01929945 0.00000000 4.14778665 Au 0.00000000 0.43300000 0.25000000 -3.00964973 1.94417000 2.07389332 diff --git a/tests/QS/regtest-sym/c_5_AlCl3.inp b/tests/QS/regtest-sym/c_5_AlCl3.inp index 06147a3a59..dab47f3a21 100644 --- a/tests/QS/regtest-sym/c_5_AlCl3.inp +++ b/tests/QS/regtest-sym/c_5_AlCl3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al Cl_3 & C2/m-C_{2h}^3 #12 & mC8 & D0_{15} & Wyckoff, Vol. II, pp. 55-57 - UNIT SCALED_ANGSTROM A 2.96000000 -5.11000000 0.00000000 B 2.96000000 5.11000000 0.00000000 C -1.90354468 0.00000000 5.85850814 &END CELL &COORD + SCALED Al -0.16700000 0.16700000 0.00000000 0.00000000 1.70674000 0.00000000 Al 0.16700000 -0.16700000 0.00000000 0.00000000 -1.70674000 0.00000000 Cl 0.22600000 0.22600000 0.21900000 0.92104371 0.00000000 1.28301328 diff --git a/tests/QS/regtest-sym/c_5_AsCu3S4.inp b/tests/QS/regtest-sym/c_5_AsCu3S4.inp index 1615a14c12..41a85bf496 100644 --- a/tests/QS/regtest-sym/c_5_AsCu3S4.inp +++ b/tests/QS/regtest-sym/c_5_AsCu3S4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AsCu_3S_4 & Enargite & Pm2_1-C_{2v}^7 & H2_5 & oP16 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 7.43000000 0.00000000 0.00000000 B 0.00000000 6.46000000 0.00000000 C 0.00000000 0.00000000 6.18000000 &END CELL &COORD + SCALED As 0.00000000 0.82000000 0.00000000 0.00000000 5.29720000 0.00000000 As 0.50000000 -0.82000000 0.50000000 3.71500000 -5.29720000 3.09000000 Cu 0.00000000 0.16500000 -0.50000000 0.00000000 1.06590000 -3.09000000 diff --git a/tests/QS/regtest-sym/c_5_AsGa.inp b/tests/QS/regtest-sym/c_5_AsGa.inp index 9eb7437d72..314f2597df 100644 --- a/tests/QS/regtest-sym/c_5_AsGa.inp +++ b/tests/QS/regtest-sym/c_5_AsGa.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AsGa (> 24 GPa) & Imm2-C_{2v}^20 #44 & oI4 & Pearson's Handbook Vol. I 1135 - UNIT SCALED_ANGSTROM A 4.92000000 0.00000000 0.00000000 B 0.00000000 4.79000000 0.00000000 C 2.46000000 2.39500000 1.31750000 &END CELL &COORD + SCALED As 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ga -0.42500000 0.07500000 -0.15000000 -2.46000000 0.00000000 -0.19762500 &END COORD diff --git a/tests/QS/regtest-sym/c_5_AsK3S4.inp b/tests/QS/regtest-sym/c_5_AsK3S4.inp index 07e1799d0b..aec359b2cf 100644 --- a/tests/QS/regtest-sym/c_5_AsK3S4.inp +++ b/tests/QS/regtest-sym/c_5_AsK3S4.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #As K_3 S_4 & oP32 & Pna2_1-C_{2v}^9 #33 & Pearson's Handbook I, 1164 - UNIT SCALED_ANGSTROM A 9.11000000 0.00000000 0.00000000 B 0.00000000 9.28000000 0.00000000 C 0.00000000 0.00000000 10.58000000 &END CELL &COORD + SCALED As 0.21870000 0.51930000 0.20310000 1.99235700 4.81910400 2.14879800 As -0.21870000 -0.51930000 0.70310000 -1.99235700 -4.81910400 7.43879800 As 0.71870000 -0.01930000 0.20310000 6.54735700 -0.17910400 2.14879800 diff --git a/tests/QS/regtest-sym/c_5_Au5Mn2.inp b/tests/QS/regtest-sym/c_5_Au5Mn2.inp index 7a0e0c83ea..ac8ec21aa9 100644 --- a/tests/QS/regtest-sym/c_5_Au5Mn2.inp +++ b/tests/QS/regtest-sym/c_5_Au5Mn2.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Au_5 Mn_2 & C2/m-C_{2h}^3 #12 (ai^3) & mC14 & Pearson Handbook I, Alloys 346-7 - UNIT SCALED_ANGSTROM A 4.59400000 -1.97700000 0.00000000 B 4.59400000 1.97700000 0.00000000 C -0.85240550 0.00000000 6.42268210 &END CELL &COORD + SCALED Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Au 0.14300000 0.14300000 0.42900000 0.94820204 0.00000000 2.75533062 Au -0.14300000 -0.14300000 -0.42900000 -0.94820204 0.00000000 -2.75533062 diff --git a/tests/QS/regtest-sym/c_5_AuTe2.inp b/tests/QS/regtest-sym/c_5_AuTe2.inp index 22b20b0341..16d2b9d711 100644 --- a/tests/QS/regtest-sym/c_5_AuTe2.inp +++ b/tests/QS/regtest-sym/c_5_AuTe2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #AuTe_2 & Pma2-C_{2v}^4 #28 & oP24 & C46 & Krennerite & (Au_0.8,Ag_0.2)Te_2 & Tunnell and Murata, Am. Min. 35, 359 (1950) - UNIT SCALED_ANGSTROM A 16.54000000 0.00000000 0.00000000 B 0.00000000 8.82000000 0.00000000 C 0.00000000 0.00000000 4.46000000 &END CELL &COORD + SCALED Au 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Au 0.50000000 0.00000000 0.00000000 8.27000000 0.00000000 0.00000000 Au 0.25000000 0.31900000 0.01400000 4.13500000 2.81358000 0.06244000 diff --git a/tests/QS/regtest-sym/c_5_B2Pd5.inp b/tests/QS/regtest-sym/c_5_B2Pd5.inp index 8af5c0ffb3..b18de98bb3 100644 --- a/tests/QS/regtest-sym/c_5_B2Pd5.inp +++ b/tests/QS/regtest-sym/c_5_B2Pd5.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #B_2 Pd_5 & B2/b & #15 & C_{2h}^6 & mC28 & base-centered monoclinic primitive ce - UNIT SCALED_ANGSTROM A 6.39000000 -2.47750000 0.00000000 B 6.39000000 2.47750000 0.00000000 C -0.66971270 0.00000000 5.43086260 &END CELL &COORD + SCALED Pd -0.57270000 0.57270000 0.25000000 -0.16742818 2.83772850 1.35771565 Pd 0.57270000 -0.57270000 0.75000000 -0.50228453 -2.83772850 4.07314695 B -0.20500000 0.41700000 0.07700000 1.30311212 1.54100500 0.41817642 diff --git a/tests/QS/regtest-sym/c_5_CdTe.inp b/tests/QS/regtest-sym/c_5_CdTe.inp index fc897c1995..a21d1c1f3a 100644 --- a/tests/QS/regtest-sym/c_5_CdTe.inp +++ b/tests/QS/regtest-sym/c_5_CdTe.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CdTe & Pmm2-C_{2v}^1 #25 & oP2 & Pearson's Handbook Vol. II 2186 - UNIT SCALED_ANGSTROM A 2.81020000 0.00000000 0.00000000 B 0.00000000 5.25800000 0.00000000 C 0.00000000 0.00000000 3.02650000 &END CELL &COORD + SCALED Te 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Cd 0.00000000 0.50000000 0.25000000 0.00000000 2.62900000 0.75662500 &END COORD diff --git a/tests/QS/regtest-sym/c_5_CeNiC2.inp b/tests/QS/regtest-sym/c_5_CeNiC2.inp index 53b2ccabb5..c9821d1c9d 100644 --- a/tests/QS/regtest-sym/c_5_CeNiC2.inp +++ b/tests/QS/regtest-sym/c_5_CeNiC2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C_2 Ce Ni & Amm2 & C_{2v}^{14} & #38 & oC8 & Pearson's Handbook - UNIT SCALED_ANGSTROM A 3.87500000 0.00000000 0.00000000 B 0.00000000 2.27600000 -3.08100000 C 0.00000000 2.27600000 3.08100000 &END CELL &COORD + SCALED #replace Ce by Fe Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ni 0.50000000 0.38560000 -0.38560000 1.93750000 0.00000000 -2.37606720 diff --git a/tests/QS/regtest-sym/c_5_CuO.inp b/tests/QS/regtest-sym/c_5_CuO.inp index 038bd05d87..cbc4e09320 100644 --- a/tests/QS/regtest-sym/c_5_CuO.inp +++ b/tests/QS/regtest-sym/c_5_CuO.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CuO (Cr for Cu) & C2/c (#15) C^6_{2h} & mC8 & B26 - UNIT SCALED_ANGSTROM A 2.32650000 -1.70500000 .00000000 B 2.32650000 1.70500000 .00000000 C -.84160000 .00000000 5.03819000 &END CELL &COORD + SCALED Cr 0.00000000 .50000000 .00000000 1.16325000 .85250000 .00000000 Cr .50000018 .00000018 .50000099 .74245000 -.85250000 2.51910000 O -.58399991 .58400009 .25000050 -.21040000 1.99144000 1.25955000 diff --git a/tests/QS/regtest-sym/c_5_FeCaSi2O6.inp b/tests/QS/regtest-sym/c_5_FeCaSi2O6.inp index d6b6ec2a54..1db15ac13d 100644 --- a/tests/QS/regtest-sym/c_5_FeCaSi2O6.inp +++ b/tests/QS/regtest-sym/c_5_FeCaSi2O6.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #(Ca_.58 Fe_.42)(Ca_.97 Fe_.03)(Si_.54 Al_.46) O_3 & C2/c & #15 & mC40 & Esseneite - UNIT SCALED_ANGSTROM A 4.89500000 -4.41000000 0.00000000 B 4.89500000 4.41000000 0.00000000 C -1.56016582 0.00000000 5.51350910 &END CELL &COORD + SCALED Fe -0.09420000 0.09420000 0.75000000 -1.17012436 0.83084400 4.13513183 Fe 0.09420000 -0.09420000 0.25000000 -0.39004145 -0.83084400 1.37837728 Ca -0.69180000 0.69180000 0.75000000 -1.17012436 6.10167600 4.13513183 diff --git a/tests/QS/regtest-sym/c_5_GeS2.inp b/tests/QS/regtest-sym/c_5_GeS2.inp index b28483e0ac..0783e974a1 100644 --- a/tests/QS/regtest-sym/c_5_GeS2.inp +++ b/tests/QS/regtest-sym/c_5_GeS2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #GeS_2 & cF72 & Fdd2-C_{2v}^{17} (#43) & Wyckoff, Vol. I, pp. 324-6 - UNIT SCALED_ANGSTROM A 0.00000000 11.17000000 3.43000000 B 5.83000000 0.00000000 3.43000000 C 5.83000000 11.17000000 0.00000000 &END CELL &COORD + SCALED Ge 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ge 0.25000000 0.25000000 0.25000000 2.91500000 5.58500000 1.71500000 Ge 0.01300000 -0.01300000 0.26300000 1.45750000 3.08292000 0.00000000 diff --git a/tests/QS/regtest-sym/c_5_HgBr2.inp b/tests/QS/regtest-sym/c_5_HgBr2.inp index 482543dbfe..69ae1aaf24 100644 --- a/tests/QS/regtest-sym/c_5_HgBr2.inp +++ b/tests/QS/regtest-sym/c_5_HgBr2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #HgBr_2 & C24 & oC12 & Cmc2_1-C_{2v}^{12} #36 & Strukturbericht II, p. 18 - UNIT SCALED_ANGSTROM A 2.31000000 -3.39500000 0.00000000 B 2.31000000 3.39500000 0.00000000 C 0.00000000 0.00000000 12.44000000 &END CELL &COORD + SCALED Hg -0.33000000 0.33000000 0.00000000 0.00000000 2.24070000 0.00000000 Hg 0.33000000 -0.33000000 0.50000000 0.00000000 -2.24070000 6.22000000 Br -0.06000000 0.06000000 0.13000000 0.00000000 0.40740000 1.61720000 diff --git a/tests/QS/regtest-sym/c_5_KClO3.inp b/tests/QS/regtest-sym/c_5_KClO3.inp index 9f0c427b42..8ce393158d 100644 --- a/tests/QS/regtest-sym/c_5_KClO3.inp +++ b/tests/QS/regtest-sym/c_5_KClO3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #KClO_3 & mP10 & P2_1/m-C_{2h}^2 (#11) & G0_6 & Strukturbericht II, 64 - UNIT SCALED_ANGSTROM A 4.64000000 0.00000000 0.00000000 B 0.00000000 5.58000000 0.00000000 C -2.31086350 0.00000000 6.69225750 &END CELL &COORD + SCALED K 0.36600000 0.25000000 -0.29800000 2.38687732 1.39500000 -1.99429273 K -0.36600000 -0.25000000 0.29800000 -2.38687732 -1.39500000 1.99429273 Cl 0.10600000 0.25000000 0.17500000 0.08743889 1.39500000 1.17114506 diff --git a/tests/QS/regtest-sym/c_5_NiTi.inp b/tests/QS/regtest-sym/c_5_NiTi.inp index aa6df15dc7..a637d70c57 100644 --- a/tests/QS/regtest-sym/c_5_NiTi.inp +++ b/tests/QS/regtest-sym/c_5_NiTi.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #NiTi & P2_1/m-C_{2h}^2 & mP4 & Pearson's Handbook Vol. IV, p. 4715 - UNIT SCALED_ANGSTROM A 2.88400000 0.00000000 0.00000000 B 0.00000000 4.11000000 0.00000000 C -0.65730425 0.00000000 4.61846036 &END CELL &COORD + SCALED Ni 0.96600000 0.25000000 0.83000000 2.24038147 1.02750000 3.83332210 Ni -0.96600000 0.75000000 -0.83000000 -2.24038147 3.08250000 -3.83332210 Ti 0.56100000 0.25000000 0.26700000 1.44242377 1.02750000 1.23312892 diff --git a/tests/QS/regtest-sym/c_5_O2.inp b/tests/QS/regtest-sym/c_5_O2.inp index a9d9b77e88..734c8e4389 100644 --- a/tests/QS/regtest-sym/c_5_O2.inp +++ b/tests/QS/regtest-sym/c_5_O2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha O_2 & C2/m-C_{2h}^3 #12 & mC4 & Meier and Helmholdt, PRB 29, 1387 (1984) - UNIT SCALED_ANGSTROM A 2.69450000 -1.71650000 0.00000000 B 2.69450000 1.71650000 0.00000000 C -3.41088214 0.00000000 3.75245573 &END CELL &COORD + SCALED O 0.10500000 0.10500000 0.17100000 -0.01741585 0.00000000 0.64166993 O -0.10500000 -0.10500000 -0.17100000 0.01741585 0.00000000 -0.64166993 &END COORD diff --git a/tests/QS/regtest-sym/c_5_P84.inp b/tests/QS/regtest-sym/c_5_P84.inp index e4a7cb74ee..23b5797f87 100644 --- a/tests/QS/regtest-sym/c_5_P84.inp +++ b/tests/QS/regtest-sym/c_5_P84.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #mono P & P2/c-C_{2h}^4 #13 & mP84 & Donohue, pp. 292-5 - UNIT SCALED_ANGSTROM A 9.21000000 0.00000000 0.00000000 B 0.00000000 9.15000000 0.00000000 C -6.26731116 0.00000000 21.71360888 &END CELL &COORD + SCALED P 0.30089000 0.20127000 0.18147000 1.63386794 1.84162050 3.94036860 P 0.30089000 -0.20127000 0.68147000 -1.49978764 -1.84162050 14.79717304 P -0.30089000 -0.20127000 -0.18147000 -1.63386794 -1.84162050 -3.94036860 diff --git a/tests/QS/regtest-sym/c_5_PdSn2.inp b/tests/QS/regtest-sym/c_5_PdSn2.inp index 2cfa3856f8..73016d12d8 100644 --- a/tests/QS/regtest-sym/c_5_PdSn2.inp +++ b/tests/QS/regtest-sym/c_5_PdSn2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Pd Sn_2 & Aba2 & C_{2v}^{17} & #41 & oC24 & C_e & Pearson's Handbook - UNIT SCALED_ANGSTROM A 6.47800000 0.00000000 0.00000000 B 0.00000000 3.23900000 -6.07750000 C 0.00000000 3.23900000 6.07750000 &END CELL &COORD + SCALED Pd 0.00000000 -0.01000000 0.01000000 0.00000000 0.00000000 0.12155000 Pd 0.50000000 0.49000000 0.51000000 3.23900000 3.23900000 0.12155000 Pd 0.00000000 -0.23800000 0.23800000 0.00000000 0.00000000 2.89289000 diff --git a/tests/QS/regtest-sym/c_5_Pu.inp b/tests/QS/regtest-sym/c_5_Pu.inp index 934d3da9fd..8eac4856c2 100644 --- a/tests/QS/regtest-sym/c_5_Pu.inp +++ b/tests/QS/regtest-sym/c_5_Pu.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #beta-Pu & mI34 & B2/m -- C_{2h}^3 (#12) - UNIT SCALED_ANGSTROM A 5.91500000 -5.22450000 0.00000000 B 5.91500000 5.22450000 0.00000000 C -6.92659710 0.00000000 6.09588230 &END CELL &COORD + SCALED #replace Pu by Te Te 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Te -0.22000000 0.22000000 0.50000000 -3.46329855 2.29878000 3.04794115 diff --git a/tests/QS/regtest-sym/c_5_ZrO2.inp b/tests/QS/regtest-sym/c_5_ZrO2.inp index be6bbb9187..619c3464db 100644 --- a/tests/QS/regtest-sym/c_5_ZrO2.inp +++ b/tests/QS/regtest-sym/c_5_ZrO2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #ZrO_2 & P2_1/c-C_{2h}^5 #14 & Baddeleyite & mP12 & Wyckoff v I p 244 - UNIT SCALED_ANGSTROM A 5.14540000 0.00000000 0.00000000 B 0.00000000 5.20750000 0.00000000 C -0.85213078 0.00000000 5.24188970 &END CELL &COORD + SCALED Zr 0.27580000 0.04040000 0.20890000 1.24109120 0.21038300 1.09503076 Zr -0.27580000 0.54040000 0.29110000 -1.66715659 2.81413300 1.52591409 Zr -0.27580000 -0.04040000 -0.20890000 -1.24109120 -0.21038300 -1.09503076 diff --git a/tests/QS/regtest-sym/c_5_aSe.inp b/tests/QS/regtest-sym/c_5_aSe.inp index 514d45dc8f..54d9d6e4fc 100644 --- a/tests/QS/regtest-sym/c_5_aSe.inp +++ b/tests/QS/regtest-sym/c_5_aSe.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha-Se & P2_1/c-C_{2h}^5 #14 & mP64 & A_k & Villars and Calvert, Pearson's Handbook IV, 5216 - UNIT SCALED_ANGSTROM A 15.01800000 0.00000000 0.00000000 B 0.00000000 14.71300000 0.00000000 C -0.55340000 0.00000000 8.77156000 &END CELL &COORD + SCALED Se 0.18310000 0.14060000 0.03450000 2.73070350 2.06864780 0.30261882 Se -0.18310000 0.64060000 0.46550000 -3.00740350 9.42514780 4.08316118 Se -0.18310000 -0.14060000 -0.03450000 -2.73070350 -2.06864780 -0.30261882 diff --git a/tests/QS/regtest-sym/c_5_bSe.inp b/tests/QS/regtest-sym/c_5_bSe.inp index f59da4ea18..bf0d267cce 100644 --- a/tests/QS/regtest-sym/c_5_bSe.inp +++ b/tests/QS/regtest-sym/c_5_bSe.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #beta-Se & P2_1/c-C_{2h}^5 #14 & mP32 & A_l & Donohue, pp. 379-84 - UNIT SCALED_ANGSTROM A 9.31000000 0.00000000 0.00000000 B 0.00000000 8.07000000 0.00000000 C -0.70163000 0.00000000 12.83083000 &END CELL &COORD + SCALED Se 0.43700000 0.31500000 0.58400000 3.65871808 2.54205000 7.49320472 Se -0.43700000 0.81500000 -0.08400000 -4.00953308 6.57705000 -1.07778972 Se -0.43700000 -0.31500000 -0.58400000 -3.65871808 -2.54205000 -7.49320472 diff --git a/tests/QS/regtest-sym/c_7_AgZn.inp b/tests/QS/regtest-sym/c_7_AgZn.inp index b75804108d..af61e08d97 100644 --- a/tests/QS/regtest-sym/c_7_AgZn.inp +++ b/tests/QS/regtest-sym/c_7_AgZn.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #eta AgZn & P(-3) & C_{3i}^1 & #147 & hP9 & B_b - UNIT SCALED_ANGSTROM A 3.81800000 -6.61297000 0.00000000 B 3.81800000 6.61297000 0.00000000 C 0.00000000 0.00000000 2.81970000 &END CELL &COORD + SCALED Zn 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Zn 0.33333330 0.66666670 0.75000000 3.81800000 2.20432377 2.11477500 Zn 0.66666670 0.33333330 -0.75000000 3.81800000 -2.20432377 -2.11477500 diff --git a/tests/QS/regtest-sym/c_7_BiI3.inp b/tests/QS/regtest-sym/c_7_BiI3.inp index 9a88551947..90408ee955 100644 --- a/tests/QS/regtest-sym/c_7_BiI3.inp +++ b/tests/QS/regtest-sym/c_7_BiI3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Bi I_3 & R(-3)-C_{2i}^3 (#148) & D0_5 & hR8 & Strukturbericht Vol. II 25 - UNIT SCALED_ANGSTROM A 0.00000000 4.32796575 6.89407807 B -3.74812829 -2.16398287 6.89407807 C 3.74812829 -2.16398287 6.89407807 &END CELL &COORD + SCALED Bi 0.33333333 0.33333333 0.33333333 0.00000000 0.00000000 6.89407800 Bi -0.33333333 -0.33333333 -0.33333333 0.00000000 0.00000000 -6.89407800 I -0.24500000 0.42100000 0.08800000 -1.24812672 -2.16181889 1.82003661 diff --git a/tests/QS/regtest-sym/c_7_FeTiO3.inp b/tests/QS/regtest-sym/c_7_FeTiO3.inp index 53fc8656c2..93c403a46d 100644 --- a/tests/QS/regtest-sym/c_7_FeTiO3.inp +++ b/tests/QS/regtest-sym/c_7_FeTiO3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #FeTiO_3 & R(-3)-C_{3i}^2 (#148) & hR10 & Wyckoff II, 420-422 - UNIT SCALED_ANGSTROM A 0.00000000 2.93707240 4.69500260 B -2.54357930 -1.46853620 4.69500260 C 2.54357930 -1.46853620 4.69500260 &END CELL &COORD + SCALED Fe 0.35800000 0.35800000 0.35800000 0.00000000 0.00000000 5.04243279 Fe -0.35800000 -0.35800000 -0.35800000 0.00000000 0.00000000 -5.04243279 Ti 0.14200000 0.14200000 0.14200000 0.00000000 0.00000000 2.00007111 diff --git a/tests/QS/regtest-sym/c_7_PdAl.inp b/tests/QS/regtest-sym/c_7_PdAl.inp index 141e974301..777d5f5a20 100644 --- a/tests/QS/regtest-sym/c_7_PdAl.inp +++ b/tests/QS/regtest-sym/c_7_PdAl.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #PdAl & R(-3) [C^2_{3i}] (#148) & hR26 & Rhombohedral Lattice - UNIT SCALED_ANGSTROM A .00000000 9.04072786 1.75033333 B -7.82950000 -4.52036393 1.75033333 C 7.82950000 -4.52036393 1.75033333 &END CELL &COORD + SCALED Al .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 Pd .50000000 .50000000 .50000000 -.00000000 -.00000000 2.62550000 Al .09750000 .05400000 .34560000 2.28308220 -.92486646 .87009070 diff --git a/tests/QS/regtest-sym/c_7_cubane.inp b/tests/QS/regtest-sym/c_7_cubane.inp index bbd4bfb1d1..65dc5696be 100644 --- a/tests/QS/regtest-sym/c_7_cubane.inp +++ b/tests/QS/regtest-sym/c_7_cubane.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #C_8 H_8 & R(-3)-C_{2i}^3 (#148) & cubane & hR16 & Fleischer, J. Am. Chem. Soc. 86, 3889 (1964) - UNIT SCALED_ANGSTROM A 0.00000000 3.63565232 3.91121876 B -3.14856727 -1.81782616 3.91121876 C 3.14856727 -1.81782616 3.91121876 &END CELL &COORD + SCALED C 0.11546000 0.11546000 0.11546000 0.00000000 0.00000000 1.35476795 C -0.11546000 -0.11546000 -0.11546000 0.00000000 0.00000000 -1.35476795 H 0.21000000 0.21000000 0.21000000 0.00000000 0.00000000 2.46406782 diff --git a/tests/QS/regtest-sym/c_8_AlF3.inp b/tests/QS/regtest-sym/c_8_AlF3.inp index 911defc24c..bd8bffc15b 100644 --- a/tests/QS/regtest-sym/c_8_AlF3.inp +++ b/tests/QS/regtest-sym/c_8_AlF3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Al F_3 & R32-D_3^7 #155 & hR8 & D0_{14} & Strukturbericht III, pp. 40-1 - UNIT SCALED_ANGSTROM A 2.45791437 -1.41907753 4.15159209 B 0.00000000 2.83815505 4.15159209 C -2.45791437 -1.41907753 4.15159209 &END CELL &COORD + SCALED Al 0.23700000 0.23700000 0.23700000 0.00000000 0.00000000 2.95178198 Al -0.23700000 -0.23700000 -0.23700000 0.00000000 0.00000000 -2.95178198 F 0.00000000 0.43000000 -0.43000000 1.05690318 1.83061001 0.00000000 diff --git a/tests/QS/regtest-sym/c_8_Fe2P.inp b/tests/QS/regtest-sym/c_8_Fe2P.inp index 2f03b058be..b27e69b010 100644 --- a/tests/QS/regtest-sym/c_8_Fe2P.inp +++ b/tests/QS/regtest-sym/c_8_Fe2P.inp @@ -14,12 +14,12 @@ &SUBSYS &CELL #Fe_2P & C22 & hP9 & P321-D_3^2 #150 & Strukturbereicht II, p. 15 & Original - UNIT SCALED_ANGSTROM A 2.92500000 -5.06624861 0.00000000 B 2.92500000 5.06624861 0.00000000 C 0.00000000 0.00000000 3.45000000 &END CELL &COORD + SCALED P 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 1.72500000 P 0.33333333 0.66666667 -0.12500000 2.92500000 1.68874954 -0.43125000 P 0.66666667 0.33333333 0.12500000 2.92500000 -1.68874954 0.43125000 diff --git a/tests/QS/regtest-sym/c_8_Ni3S2.inp b/tests/QS/regtest-sym/c_8_Ni3S2.inp index 390d6568c2..dae26e0e2c 100644 --- a/tests/QS/regtest-sym/c_8_Ni3S2.inp +++ b/tests/QS/regtest-sym/c_8_Ni3S2.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ni_3 S_2 & R32 & D_3^7 & #155 & hP5 - UNIT SCALED_ANGSTROM A 2.86550000 -1.65439720 2.37300000 B 0.00000000 3.30879439 2.37300000 C -2.86550000 -1.65439720 2.37300000 &END CELL &COORD + SCALED S 0.25210000 0.25210000 0.25210000 0.00000000 0.00000000 1.79469990 S -0.25210000 -0.25210000 -0.25210000 0.00000000 0.00000000 -1.79469990 Ni 0.24490000 -0.24490000 0.50000000 -0.73098905 -2.04268422 1.18650000 diff --git a/tests/QS/regtest-sym/c_8_aquartz.inp b/tests/QS/regtest-sym/c_8_aquartz.inp index 7c16e7214a..8fa07e8bae 100644 --- a/tests/QS/regtest-sym/c_8_aquartz.inp +++ b/tests/QS/regtest-sym/c_8_aquartz.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #alpha-SiO_2 (low quartz) & P3_221 (#154, D^6_3) & hP9 - UNIT SCALED_ANGSTROM A 2.45670000 -4.25512922 .00000000 B 2.45670000 4.25512922 .00000000 C .00000000 .00000000 5.40520000 &END CELL &COORD + SCALED Si .46990000 0.00000000 .66666667 1.15440333 -1.99948522 3.60346667 Si 0.00000000 .46990000 .33333333 1.15440333 1.99948522 1.80173333 Si -.46990000 -.46990000 .00000000 -2.30880666 -.00000000 .00000000 diff --git a/tests/QS/regtest-sym/c_8_gSe.inp b/tests/QS/regtest-sym/c_8_gSe.inp index b76f1d1875..60f9298145 100644 --- a/tests/QS/regtest-sym/c_8_gSe.inp +++ b/tests/QS/regtest-sym/c_8_gSe.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #gamma Se & P3_21-D_3^6 #152 & hP3 & A8 & Villars and Calvert, Pearson's Handbook IV, 5215 - UNIT SCALED_ANGSTROM A 1.90500000 -3.29955679 .00000000 B 1.90500000 3.29955679 .00000000 C .00000000 .00000000 5.11000000 &END CELL &COORD + SCALED Se .24860000 .00000000 .33333333 .47358300 -.82026982 1.70333333 Se .00000000 .24860000 .66666667 .47358300 .82026982 3.40666667 Se -.24860000 -.24860000 .00000000 -.94716600 .00000000 .00000000 diff --git a/tests/QS/regtest-sym/c_9_LiNbO3.inp b/tests/QS/regtest-sym/c_9_LiNbO3.inp index c7afcd5c91..03b2397c4a 100644 --- a/tests/QS/regtest-sym/c_9_LiNbO3.inp +++ b/tests/QS/regtest-sym/c_9_LiNbO3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Ferro-electric LiNbO3 & R3c (#161, C^6_{3v}) & hR10 & Acta Cryst. B50, 405 (1994) - UNIT SCALED_ANGSTROM A 2.57565000 -1.48705222 4.62180000 B 0.00000000 2.97410444 4.62180000 C -2.57565000 -1.48705222 4.62180000 &END CELL &COORD + SCALED Li 0.30210000 0.30210000 0.30210000 0.00000000 0.00000000 4.18873734 Li 0.80210000 0.80210000 0.80210000 0.00000000 0.00000000 11.12143734 Nb 0.01920000 0.01920000 0.01920000 0.00000000 0.00000000 0.26621568 diff --git a/tests/QS/regtest-sym/c_9_NiS.inp b/tests/QS/regtest-sym/c_9_NiS.inp index 052cd0c935..9f2fc851c5 100644 --- a/tests/QS/regtest-sym/c_9_NiS.inp +++ b/tests/QS/regtest-sym/c_9_NiS.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #NiS & B13 & hR6 & R3m - C_{3v}^5 #160 - UNIT SCALED_ANGSTROM A 4.80350000 -2.77330202 1.04766667 B 0.00000000 5.54660404 1.04766667 C -4.80350000 -2.77330202 1.04766667 &END CELL &COORD + SCALED Ni 0.38771000 0.65096000 -0.61229000 4.80350000 4.23344553 0.44670411 Ni 0.38771000 0.38771000 -0.34904000 3.53897862 2.04323026 0.44670411 Ni 0.65096000 0.38771000 -0.61229000 6.06802137 2.04323026 0.44670411 diff --git a/tests/QS/regtest-sym/c_9_moissanite.inp b/tests/QS/regtest-sym/c_9_moissanite.inp index c608dfa982..49564d03a8 100644 --- a/tests/QS/regtest-sym/c_9_moissanite.inp +++ b/tests/QS/regtest-sym/c_9_moissanite.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #CSi (Moissanite-9R) R3m (C^5_{3v}, #160) & hR18 - UNIT SCALED_ANGSTROM A 1.50895620 0.87119627 7.39234548 B -1.50895620 0.87119627 7.39234548 C 0.00000000 -1.74239254 7.39234548 &END CELL &COORD + SCALED C 0.22222222 0.22222222 0.22222222 0.00000000 0.00000000 4.92823032 C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 C -0.22222222 -0.22222222 -0.22222222 0.00000000 0.00000000 -4.92823032 diff --git a/tests/QS/regtest-sym/c_s24_CrCl3.inp b/tests/QS/regtest-sym/c_s24_CrCl3.inp index f8399a33ee..c7982bc265 100644 --- a/tests/QS/regtest-sym/c_s24_CrCl3.inp +++ b/tests/QS/regtest-sym/c_s24_CrCl3.inp @@ -13,12 +13,12 @@ &SUBSYS &CELL #Cr Cl_3 & P3_112 & D_3^3 & #51 & D0_4 & hP24 & Struk II 24 => findsym - UNIT SCALED_ANGSTROM A 3.00000000 -5.19615242 0.00000000 B 3.00000000 5.19615242 0.00000000 C 0.00000000 0.00000000 17.30000000 &END CELL &COORD + SCALED Cr -0.22222222 0.22222222 0.33333333 0.00000000 2.30940105 5.76666661 Cr -0.22222222 -0.44444444 0.66666667 -1.99999998 -1.15470053 11.53333339 Cr 0.44444444 0.22222222 0.00000000 1.99999998 -1.15470053 0.00000000 diff --git a/tests/SCP/regtest-scp/monomer-r2.inp b/tests/SCP/regtest-scp/monomer-r2.inp index c0da4add38..fec621eb8e 100644 --- a/tests/SCP/regtest-scp/monomer-r2.inp +++ b/tests/SCP/regtest-scp/monomer-r2.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SCP/regtest-scp/monomer-r3.inp b/tests/SCP/regtest-scp/monomer-r3.inp index 3ef2f4821b..35652ce0f8 100644 --- a/tests/SCP/regtest-scp/monomer-r3.inp +++ b/tests/SCP/regtest-scp/monomer-r3.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SCP/regtest-scp/monomer-r4.inp b/tests/SCP/regtest-scp/monomer-r4.inp index d25c477d2b..e8159577e9 100644 --- a/tests/SCP/regtest-scp/monomer-r4.inp +++ b/tests/SCP/regtest-scp/monomer-r4.inp @@ -43,7 +43,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SCP/regtest-scp/monomer.inp b/tests/SCP/regtest-scp/monomer.inp index e0080646b1..9830f4be64 100644 --- a/tests/SCP/regtest-scp/monomer.inp +++ b/tests/SCP/regtest-scp/monomer.inp @@ -40,7 +40,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SCP/regtest-scp/w2-r1.inp b/tests/SCP/regtest-scp/w2-r1.inp index 4ea8c4410f..a0640c10c3 100644 --- a/tests/SCP/regtest-scp/w2-r1.inp +++ b/tests/SCP/regtest-scp/w2-r1.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SCP/regtest-scp/w2-r2.inp b/tests/SCP/regtest-scp/w2-r2.inp index dcb17ced8d..fd71c0029d 100644 --- a/tests/SCP/regtest-scp/w2-r2.inp +++ b/tests/SCP/regtest-scp/w2-r2.inp @@ -38,7 +38,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SCP/regtest-scp/w2.inp b/tests/SCP/regtest-scp/w2.inp index e7a696337f..07b5f70845 100644 --- a/tests/SCP/regtest-scp/w2.inp +++ b/tests/SCP/regtest-scp/w2.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 6.0 6.0 6.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SCP/w3.inp b/tests/SCP/w3.inp index 9e8ae9fb90..186c5b7faf 100644 --- a/tests/SCP/w3.inp +++ b/tests/SCP/w3.inp @@ -42,7 +42,6 @@ &SUBSYS &CELL ABC 12.0 12.0 12.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/CH3Cl2.inp b/tests/SE/regtest-2/CH3Cl2.inp index 4112f864cf..8cb60a85a9 100644 --- a/tests/SE/regtest-2/CH3Cl2.inp +++ b/tests/SE/regtest-2/CH3Cl2.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/Fe2.inp b/tests/SE/regtest-2/Fe2.inp index 00bcd7a82a..aabfe703b1 100644 --- a/tests/SE/regtest-2/Fe2.inp +++ b/tests/SE/regtest-2/Fe2.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/FeC.inp b/tests/SE/regtest-2/FeC.inp index 061f017521..383a35aada 100644 --- a/tests/SE/regtest-2/FeC.inp +++ b/tests/SE/regtest-2/FeC.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/FeH_1cat.inp b/tests/SE/regtest-2/FeH_1cat.inp index 77f2725b20..6458942510 100644 --- a/tests/SE/regtest-2/FeH_1cat.inp +++ b/tests/SE/regtest-2/FeH_1cat.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/FeH_7cat.inp b/tests/SE/regtest-2/FeH_7cat.inp index 9131cc3b51..9d65bec5f5 100644 --- a/tests/SE/regtest-2/FeH_7cat.inp +++ b/tests/SE/regtest-2/FeH_7cat.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/FeH_8cat.inp b/tests/SE/regtest-2/FeH_8cat.inp index 32c0d809ab..057d7077e9 100644 --- a/tests/SE/regtest-2/FeH_8cat.inp +++ b/tests/SE/regtest-2/FeH_8cat.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/FeH_9cat.inp b/tests/SE/regtest-2/FeH_9cat.inp index eb0cc1c176..ae157049c8 100644 --- a/tests/SE/regtest-2/FeH_9cat.inp +++ b/tests/SE/regtest-2/FeH_9cat.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/H2O-MNDO.inp b/tests/SE/regtest-2/H2O-MNDO.inp index cb7a77fda0..4195b81822 100644 --- a/tests/SE/regtest-2/H2O-MNDO.inp +++ b/tests/SE/regtest-2/H2O-MNDO.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/H2O-PDDG.inp b/tests/SE/regtest-2/H2O-PDDG.inp index b3e03ac7be..44551b7182 100644 --- a/tests/SE/regtest-2/H2O-PDDG.inp +++ b/tests/SE/regtest-2/H2O-PDDG.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/Hg_cat.inp b/tests/SE/regtest-2/Hg_cat.inp index 6459b1cdb8..ce17793a25 100644 --- a/tests/SE/regtest-2/Hg_cat.inp +++ b/tests/SE/regtest-2/Hg_cat.inp @@ -46,7 +46,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/Hg_dicat.inp b/tests/SE/regtest-2/Hg_dicat.inp index c43d8754d8..bc96dcefe6 100644 --- a/tests/SE/regtest-2/Hg_dicat.inp +++ b/tests/SE/regtest-2/Hg_dicat.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/Hg_dicat2.inp b/tests/SE/regtest-2/Hg_dicat2.inp index 1a3c09fbdd..9335fe3c94 100644 --- a/tests/SE/regtest-2/Hg_dicat2.inp +++ b/tests/SE/regtest-2/Hg_dicat2.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/Hg_dicat3.inp b/tests/SE/regtest-2/Hg_dicat3.inp index b255761088..ceacfa0658 100644 --- a/tests/SE/regtest-2/Hg_dicat3.inp +++ b/tests/SE/regtest-2/Hg_dicat3.inp @@ -31,7 +31,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/NO2-ROKS.inp b/tests/SE/regtest-2/NO2-ROKS.inp index d4021dccd1..012dfb9e69 100644 --- a/tests/SE/regtest-2/NO2-ROKS.inp +++ b/tests/SE/regtest-2/NO2-ROKS.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/O-ROKS.inp b/tests/SE/regtest-2/O-ROKS.inp index e1262f5c60..59f5f4602e 100644 --- a/tests/SE/regtest-2/O-ROKS.inp +++ b/tests/SE/regtest-2/O-ROKS.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/O2-ROKS-PM6.inp b/tests/SE/regtest-2/O2-ROKS-PM6.inp index 3eb18d00da..3acb7683d5 100644 --- a/tests/SE/regtest-2/O2-ROKS-PM6.inp +++ b/tests/SE/regtest-2/O2-ROKS-PM6.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/O2-ROKS.inp b/tests/SE/regtest-2/O2-ROKS.inp index 11eaaecef4..1c1ade3928 100644 --- a/tests/SE/regtest-2/O2-ROKS.inp +++ b/tests/SE/regtest-2/O2-ROKS.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/Pt-cis-2xpet3Cl2-si-noc.inp b/tests/SE/regtest-2/Pt-cis-2xpet3Cl2-si-noc.inp index 43192811fe..dfe71f2b13 100644 --- a/tests/SE/regtest-2/Pt-cis-2xpet3Cl2-si-noc.inp +++ b/tests/SE/regtest-2/Pt-cis-2xpet3Cl2-si-noc.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/Pt-cis-2xpet3Cl2-si.inp b/tests/SE/regtest-2/Pt-cis-2xpet3Cl2-si.inp index 9544496932..6b58291a1d 100644 --- a/tests/SE/regtest-2/Pt-cis-2xpet3Cl2-si.inp +++ b/tests/SE/regtest-2/Pt-cis-2xpet3Cl2-si.inp @@ -45,7 +45,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/Pt-cis-2xpet3Cl2.inp b/tests/SE/regtest-2/Pt-cis-2xpet3Cl2.inp index b6e2d3bf6d..92d0f0cd57 100644 --- a/tests/SE/regtest-2/Pt-cis-2xpet3Cl2.inp +++ b/tests/SE/regtest-2/Pt-cis-2xpet3Cl2.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/ZrF2-PM6.inp b/tests/SE/regtest-2/ZrF2-PM6.inp index 9be87107d4..c1dbb78980 100644 --- a/tests/SE/regtest-2/ZrF2-PM6.inp +++ b/tests/SE/regtest-2/ZrF2-PM6.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/b2h6_pm6.inp b/tests/SE/regtest-2/b2h6_pm6.inp index 78a1daf4f3..25bde9a4de 100644 --- a/tests/SE/regtest-2/b2h6_pm6.inp +++ b/tests/SE/regtest-2/b2h6_pm6.inp @@ -15,7 +15,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/c2h4.inp b/tests/SE/regtest-2/c2h4.inp index dcb0e3fab0..dc8b02ce60 100644 --- a/tests/SE/regtest-2/c2h4.inp +++ b/tests/SE/regtest-2/c2h4.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/c2h5cl.inp b/tests/SE/regtest-2/c2h5cl.inp index 55ad40f093..8fa052e734 100644 --- a/tests/SE/regtest-2/c2h5cl.inp +++ b/tests/SE/regtest-2/c2h5cl.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/ch2o.inp b/tests/SE/regtest-2/ch2o.inp index 59602d5237..aca95d7b36 100644 --- a/tests/SE/regtest-2/ch2o.inp +++ b/tests/SE/regtest-2/ch2o.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/ch2o_pm6.inp b/tests/SE/regtest-2/ch2o_pm6.inp index 703da23cc2..5dabf247cd 100644 --- a/tests/SE/regtest-2/ch2o_pm6.inp +++ b/tests/SE/regtest-2/ch2o_pm6.inp @@ -15,7 +15,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/ch4-ot.inp b/tests/SE/regtest-2/ch4-ot.inp index ff961f04bd..9c81b89079 100644 --- a/tests/SE/regtest-2/ch4-ot.inp +++ b/tests/SE/regtest-2/ch4-ot.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/ch4-restart.inp b/tests/SE/regtest-2/ch4-restart.inp index 453bee2c0f..09684f4dff 100644 --- a/tests/SE/regtest-2/ch4-restart.inp +++ b/tests/SE/regtest-2/ch4-restart.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/ch4.inp b/tests/SE/regtest-2/ch4.inp index 2090336c97..c16aca3af5 100644 --- a/tests/SE/regtest-2/ch4.inp +++ b/tests/SE/regtest-2/ch4.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/h2o.inp b/tests/SE/regtest-2/h2o.inp index 429787b328..1533e5af2f 100644 --- a/tests/SE/regtest-2/h2o.inp +++ b/tests/SE/regtest-2/h2o.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/h2o_lsd-ot.inp b/tests/SE/regtest-2/h2o_lsd-ot.inp index 1e571a9fa3..e4a7c3f7f4 100644 --- a/tests/SE/regtest-2/h2o_lsd-ot.inp +++ b/tests/SE/regtest-2/h2o_lsd-ot.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/h2o_lsd.inp b/tests/SE/regtest-2/h2o_lsd.inp index 3e3d423242..f1a908483f 100644 --- a/tests/SE/regtest-2/h2o_lsd.inp +++ b/tests/SE/regtest-2/h2o_lsd.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/h2o_meta.inp b/tests/SE/regtest-2/h2o_meta.inp index 112176c57b..64ae4ac13c 100644 --- a/tests/SE/regtest-2/h2o_meta.inp +++ b/tests/SE/regtest-2/h2o_meta.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/h2op.inp b/tests/SE/regtest-2/h2op.inp index b300fae9d4..69a074fd7b 100644 --- a/tests/SE/regtest-2/h2op.inp +++ b/tests/SE/regtest-2/h2op.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/hcl.inp b/tests/SE/regtest-2/hcl.inp index 1b460d70e0..2ac6998faa 100644 --- a/tests/SE/regtest-2/hcl.inp +++ b/tests/SE/regtest-2/hcl.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &COORD H .00000000 .00000000 .00000000 diff --git a/tests/SE/regtest-2/hcl_ot.inp b/tests/SE/regtest-2/hcl_ot.inp index 26af8f6eed..17c8d885ce 100644 --- a/tests/SE/regtest-2/hcl_ot.inp +++ b/tests/SE/regtest-2/hcl_ot.inp @@ -29,7 +29,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &COORD H .00000000 .00000000 .00000000 diff --git a/tests/SE/regtest-2/hcl_z.inp b/tests/SE/regtest-2/hcl_z.inp index 4a901da2b6..cd2f06e9e0 100644 --- a/tests/SE/regtest-2/hcl_z.inp +++ b/tests/SE/regtest-2/hcl_z.inp @@ -27,7 +27,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM &END CELL &COORD H .00000000 .00000000 .00000000 diff --git a/tests/SE/regtest-2/hcn.inp b/tests/SE/regtest-2/hcn.inp index 522b2505fa..3bd689e004 100644 --- a/tests/SE/regtest-2/hcn.inp +++ b/tests/SE/regtest-2/hcn.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/hcn_pm6.inp b/tests/SE/regtest-2/hcn_pm6.inp index fd2bcab34e..29156380e9 100644 --- a/tests/SE/regtest-2/hcn_pm6.inp +++ b/tests/SE/regtest-2/hcn_pm6.inp @@ -15,7 +15,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/hf.inp b/tests/SE/regtest-2/hf.inp index 13abac9175..e7bab0e31c 100644 --- a/tests/SE/regtest-2/hf.inp +++ b/tests/SE/regtest-2/hf.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/hf_z.inp b/tests/SE/regtest-2/hf_z.inp index 8ceb91f0fd..42d9ff674d 100644 --- a/tests/SE/regtest-2/hf_z.inp +++ b/tests/SE/regtest-2/hf_z.inp @@ -15,7 +15,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/md.inp b/tests/SE/regtest-2/md.inp index f188eea57c..8461265767 100644 --- a/tests/SE/regtest-2/md.inp +++ b/tests/SE/regtest-2/md.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 25. 25. 25. - UNIT ANGSTROM &END CELL &COORD N -9.3078882111847094E-01 1.1919076628311382E+00 4.3063937319341292E+00 diff --git a/tests/SE/regtest-2/nh4.inp b/tests/SE/regtest-2/nh4.inp index 440c41fff4..6f6bb93038 100644 --- a/tests/SE/regtest-2/nh4.inp +++ b/tests/SE/regtest-2/nh4.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/scan_zn_1w_cp2k.inp b/tests/SE/regtest-2/scan_zn_1w_cp2k.inp index 319164dac8..0dfe123c06 100644 --- a/tests/SE/regtest-2/scan_zn_1w_cp2k.inp +++ b/tests/SE/regtest-2/scan_zn_1w_cp2k.inp @@ -48,7 +48,6 @@ &END TOPOLOGY &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H diff --git a/tests/SE/regtest-2/sio2.inp b/tests/SE/regtest-2/sio2.inp index dd73d691c7..361e94ef7c 100644 --- a/tests/SE/regtest-2/sio2.inp +++ b/tests/SE/regtest-2/sio2.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/st.inp b/tests/SE/regtest-2/st.inp index 157fdcabd4..9b73e1c28f 100644 --- a/tests/SE/regtest-2/st.inp +++ b/tests/SE/regtest-2/st.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/stp1.inp b/tests/SE/regtest-2/stp1.inp index ad0e9ebabc..acf3e8aacb 100644 --- a/tests/SE/regtest-2/stp1.inp +++ b/tests/SE/regtest-2/stp1.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/stp2.inp b/tests/SE/regtest-2/stp2.inp index 2187b57d76..34bfeec305 100644 --- a/tests/SE/regtest-2/stp2.inp +++ b/tests/SE/regtest-2/stp2.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/stp3.inp b/tests/SE/regtest-2/stp3.inp index 24e0f19f15..0be0c569d1 100644 --- a/tests/SE/regtest-2/stp3.inp +++ b/tests/SE/regtest-2/stp3.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/stp4.inp b/tests/SE/regtest-2/stp4.inp index 07d3617f97..be4c5451bd 100644 --- a/tests/SE/regtest-2/stp4.inp +++ b/tests/SE/regtest-2/stp4.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/stp5.inp b/tests/SE/regtest-2/stp5.inp index 593710e6df..4b0fcedb08 100644 --- a/tests/SE/regtest-2/stp5.inp +++ b/tests/SE/regtest-2/stp5.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/stp6.inp b/tests/SE/regtest-2/stp6.inp index b31d88acab..87aa399ab8 100644 --- a/tests/SE/regtest-2/stp6.inp +++ b/tests/SE/regtest-2/stp6.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-2/zn_1w_debug.inp b/tests/SE/regtest-2/zn_1w_debug.inp index aed28006d2..e728bee3a0 100644 --- a/tests/SE/regtest-2/zn_1w_debug.inp +++ b/tests/SE/regtest-2/zn_1w_debug.inp @@ -44,7 +44,6 @@ &END TOPOLOGY &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &KIND H diff --git a/tests/SE/regtest-3/H-0.inp b/tests/SE/regtest-3/H-0.inp index 3b3145a0b3..df0be5766d 100644 --- a/tests/SE/regtest-3/H-0.inp +++ b/tests/SE/regtest-3/H-0.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.000000 0.000000 diff --git a/tests/SE/regtest-3/H2-0.inp b/tests/SE/regtest-3/H2-0.inp index 602b941757..73db600f08 100644 --- a/tests/SE/regtest-3/H2-0.inp +++ b/tests/SE/regtest-3/H2-0.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM &END CELL &COORD H 0.000000 0.000000 0.000000 diff --git a/tests/SE/regtest-3/H2.inp b/tests/SE/regtest-3/H2.inp index 802fd04586..2aa5627c2f 100644 --- a/tests/SE/regtest-3/H2.inp +++ b/tests/SE/regtest-3/H2.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-3/H2O-3.inp b/tests/SE/regtest-3/H2O-3.inp index 1bef2acd4a..9aba3ef3ed 100644 --- a/tests/SE/regtest-3/H2O-3.inp +++ b/tests/SE/regtest-3/H2O-3.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 9.865 9.865 9.865 - UNIT ANGSTROM &END CELL &COORD O -0.083 4.218 0.070 H2O diff --git a/tests/SE/regtest-3/H2O-MNDO-2.inp b/tests/SE/regtest-3/H2O-MNDO-2.inp index fc4b720713..a43653f955 100644 --- a/tests/SE/regtest-3/H2O-MNDO-2.inp +++ b/tests/SE/regtest-3/H2O-MNDO-2.inp @@ -28,7 +28,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-3/H2O-MNDO.inp b/tests/SE/regtest-3/H2O-MNDO.inp index 072b05290c..ea6bc0894d 100644 --- a/tests/SE/regtest-3/H2O-MNDO.inp +++ b/tests/SE/regtest-3/H2O-MNDO.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-3/H2_check.inp b/tests/SE/regtest-3/H2_check.inp index 67d2346246..37e986b035 100644 --- a/tests/SE/regtest-3/H2_check.inp +++ b/tests/SE/regtest-3/H2_check.inp @@ -35,7 +35,6 @@ &SUBSYS &CELL ABC 50.0 50.0 50.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest-3/O2.inp b/tests/SE/regtest-3/O2.inp index f88f9aa79c..7dd4006c3f 100644 --- a/tests/SE/regtest-3/O2.inp +++ b/tests/SE/regtest-3/O2.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM &END CELL &COORD O 0.000000 0.000000 0.0 diff --git a/tests/SE/regtest/H2O-MNDO-si-nc.inp b/tests/SE/regtest/H2O-MNDO-si-nc.inp index 2b5767cf70..3cb9cb5c8f 100644 --- a/tests/SE/regtest/H2O-MNDO-si-nc.inp +++ b/tests/SE/regtest/H2O-MNDO-si-nc.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/H2O-MNDO-si.inp b/tests/SE/regtest/H2O-MNDO-si.inp index bc4769747a..36e7b9ae24 100644 --- a/tests/SE/regtest/H2O-MNDO-si.inp +++ b/tests/SE/regtest/H2O-MNDO-si.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/H2O-MNDO.inp b/tests/SE/regtest/H2O-MNDO.inp index 20b6e6e5e5..79f6480fb0 100644 --- a/tests/SE/regtest/H2O-MNDO.inp +++ b/tests/SE/regtest/H2O-MNDO.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/H2O-MNDOD.inp b/tests/SE/regtest/H2O-MNDOD.inp index 0bb84c7d26..f9b2e2562e 100644 --- a/tests/SE/regtest/H2O-MNDOD.inp +++ b/tests/SE/regtest/H2O-MNDOD.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/NO2-ROKS.inp b/tests/SE/regtest/NO2-ROKS.inp index 873b52dda4..52f8a6acbf 100644 --- a/tests/SE/regtest/NO2-ROKS.inp +++ b/tests/SE/regtest/NO2-ROKS.inp @@ -44,7 +44,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/O-ROKS.inp b/tests/SE/regtest/O-ROKS.inp index d1317a62c5..f97d148708 100644 --- a/tests/SE/regtest/O-ROKS.inp +++ b/tests/SE/regtest/O-ROKS.inp @@ -32,7 +32,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/O2-ROKS.inp b/tests/SE/regtest/O2-ROKS.inp index b6f0358c2b..ea36ef0656 100644 --- a/tests/SE/regtest/O2-ROKS.inp +++ b/tests/SE/regtest/O2-ROKS.inp @@ -41,7 +41,6 @@ &SUBSYS &CELL ABC 10.0 10.0 10.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/b2h6_pm6.inp b/tests/SE/regtest/b2h6_pm6.inp index 970ac3d74d..1fa86910a4 100644 --- a/tests/SE/regtest/b2h6_pm6.inp +++ b/tests/SE/regtest/b2h6_pm6.inp @@ -15,7 +15,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/brcl.inp b/tests/SE/regtest/brcl.inp index 853ad049f1..ebfb839480 100644 --- a/tests/SE/regtest/brcl.inp +++ b/tests/SE/regtest/brcl.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/c2h4.inp b/tests/SE/regtest/c2h4.inp index 70dd72371f..cfc335715e 100644 --- a/tests/SE/regtest/c2h4.inp +++ b/tests/SE/regtest/c2h4.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/c2h4_rm1.inp b/tests/SE/regtest/c2h4_rm1.inp index eb0c528b8f..db393ff54d 100644 --- a/tests/SE/regtest/c2h4_rm1.inp +++ b/tests/SE/regtest/c2h4_rm1.inp @@ -15,7 +15,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/ch2o.inp b/tests/SE/regtest/ch2o.inp index 7f9b63bcd4..3586b28697 100644 --- a/tests/SE/regtest/ch2o.inp +++ b/tests/SE/regtest/ch2o.inp @@ -19,7 +19,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/ch2o_pm6.inp b/tests/SE/regtest/ch2o_pm6.inp index d883f0a4b2..400550ec6d 100644 --- a/tests/SE/regtest/ch2o_pm6.inp +++ b/tests/SE/regtest/ch2o_pm6.inp @@ -15,7 +15,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/ch4-ot.inp b/tests/SE/regtest/ch4-ot.inp index 9bd1c4912a..16fd92da55 100644 --- a/tests/SE/regtest/ch4-ot.inp +++ b/tests/SE/regtest/ch4-ot.inp @@ -20,7 +20,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/ch4-restart.inp b/tests/SE/regtest/ch4-restart.inp index c94f99363e..32af593a57 100644 --- a/tests/SE/regtest/ch4-restart.inp +++ b/tests/SE/regtest/ch4-restart.inp @@ -22,7 +22,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/ch4.inp b/tests/SE/regtest/ch4.inp index fd4e301695..71f0ba96a9 100644 --- a/tests/SE/regtest/ch4.inp +++ b/tests/SE/regtest/ch4.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/geom.inp b/tests/SE/regtest/geom.inp index e19f94db27..be84a7da1b 100644 --- a/tests/SE/regtest/geom.inp +++ b/tests/SE/regtest/geom.inp @@ -76,7 +76,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/h2o.inp b/tests/SE/regtest/h2o.inp index 47560af772..ff2aa3e65f 100644 --- a/tests/SE/regtest/h2o.inp +++ b/tests/SE/regtest/h2o.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/h2o_lsd-ot.inp b/tests/SE/regtest/h2o_lsd-ot.inp index aa84b5eb1f..3f7811ad3e 100644 --- a/tests/SE/regtest/h2o_lsd-ot.inp +++ b/tests/SE/regtest/h2o_lsd-ot.inp @@ -21,7 +21,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/h2o_lsd.inp b/tests/SE/regtest/h2o_lsd.inp index d0860a051f..fb1aef7c59 100644 --- a/tests/SE/regtest/h2o_lsd.inp +++ b/tests/SE/regtest/h2o_lsd.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/h2op.inp b/tests/SE/regtest/h2op.inp index 63bf62f199..76368dbcf2 100644 --- a/tests/SE/regtest/h2op.inp +++ b/tests/SE/regtest/h2op.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/h2op_2.inp b/tests/SE/regtest/h2op_2.inp index cba9230d4c..c67e2aac71 100644 --- a/tests/SE/regtest/h2op_2.inp +++ b/tests/SE/regtest/h2op_2.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/h2po4.inp b/tests/SE/regtest/h2po4.inp index 7ef1707c04..c54b832617 100644 --- a/tests/SE/regtest/h2po4.inp +++ b/tests/SE/regtest/h2po4.inp @@ -36,7 +36,6 @@ &SUBSYS &CELL ABC 15.0 15.0 15.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/hcl.inp b/tests/SE/regtest/hcl.inp index 1e69ca8650..72d2bcc5ed 100644 --- a/tests/SE/regtest/hcl.inp +++ b/tests/SE/regtest/hcl.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/hcn.inp b/tests/SE/regtest/hcn.inp index 54da72a8c4..80b0ac3b7b 100644 --- a/tests/SE/regtest/hcn.inp +++ b/tests/SE/regtest/hcn.inp @@ -17,7 +17,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/hcn_pm6.inp b/tests/SE/regtest/hcn_pm6.inp index 0bcf0adde6..09afcdadff 100644 --- a/tests/SE/regtest/hcn_pm6.inp +++ b/tests/SE/regtest/hcn_pm6.inp @@ -15,7 +15,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/hf.inp b/tests/SE/regtest/hf.inp index 5b8cbb8496..9ea5c857e6 100644 --- a/tests/SE/regtest/hf.inp +++ b/tests/SE/regtest/hf.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/nh4.inp b/tests/SE/regtest/nh4.inp index 7c14e48f77..74fd7160c4 100644 --- a/tests/SE/regtest/nh4.inp +++ b/tests/SE/regtest/nh4.inp @@ -18,7 +18,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/sih_x.inp b/tests/SE/regtest/sih_x.inp index 70520668fc..0b5c108fbc 100644 --- a/tests/SE/regtest/sih_x.inp +++ b/tests/SE/regtest/sih_x.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/sih_y.inp b/tests/SE/regtest/sih_y.inp index 57548a821e..f9cda8a597 100644 --- a/tests/SE/regtest/sih_y.inp +++ b/tests/SE/regtest/sih_y.inp @@ -34,7 +34,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/st.inp b/tests/SE/regtest/st.inp index b6b399c4ef..8fea3b9a7c 100644 --- a/tests/SE/regtest/st.inp +++ b/tests/SE/regtest/st.inp @@ -16,7 +16,6 @@ &SUBSYS &CELL ABC 30.0 30.0 30.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD diff --git a/tests/SE/regtest/tio.inp b/tests/SE/regtest/tio.inp index bd5c90222a..70a3ce0fc8 100644 --- a/tests/SE/regtest/tio.inp +++ b/tests/SE/regtest/tio.inp @@ -37,7 +37,6 @@ &SUBSYS &CELL ABC 20.0 20.0 20.0 - UNIT ANGSTROM PERIODIC NONE &END CELL &COORD