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Motion: Use existing printkey for space group output

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Ole Schütt 2021-02-23 00:07:28 +01:00 • committed by Ole Schütt
parent 9e72863af2
commit 7b71083bb0
7 changed files with 94 additions and 193 deletions
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8
src/motion/gopt_f77_methods.F
View file

@ -220,9 +220,7 @@ RECURSIVE SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, &
IF (spgr%keep_space_group) THEN
CALL spgr_apply_rotations_force(spgr, gradient)
CALL spgr_apply_rotations_stress(spgr, cell, av_ptens)
IF (para_env%ionode) THEN
CALL spgr_write_stress_tensor(av_ptens, spgr)
END IF
CALL spgr_write_stress_tensor(av_ptens, spgr)
END IF
cell_gradient => gradient(nsize + 1:nsize + 6)
cell_gradient = 0.0_dp
@ -313,9 +311,7 @@ RECURSIVE SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, &
CPASSERT(ASSOCIATED(gradient))
IF (spgr%keep_space_group) THEN
CALL spgr_apply_rotations_stress(spgr, cell, av_ptens)
IF (para_env%ionode) THEN
CALL spgr_write_stress_tensor(av_ptens, spgr)
END IF
CALL spgr_write_stress_tensor(av_ptens, spgr)
END IF
! Compute the gradients on the cell
CALL get_dg_dh(gradient, av_ptens, gopt_env%cell_env%pres_ext, cell, gopt_env%cell_env%mtrx, &

5
src/motion/gopt_f_types.F
View file

@ -41,8 +41,7 @@ MODULE gopt_f_types
USE kinds, ONLY: default_string_length,&
dp
USE particle_list_types, ONLY: particle_list_type
USE space_groups_types, ONLY: init_spgr,&
release_spgr_type,&
USE space_groups_types, ONLY: release_spgr_type,&
spgr_type
#include "../base/base_uses.f90"
@ -118,7 +117,7 @@ CONTAINS
gopt_env%id_nr = last_gopt_f_id
gopt_env%dimer_rotation = .FALSE.
gopt_env%do_line_search = .FALSE.
CALL init_spgr(gopt_env%spgr)
ALLOCATE (gopt_env%spgr)
CALL force_env_retain(force_env)
gopt_env%force_env => force_env
gopt_env%motion_section => section_vals_get_subs_vals(force_env%root_section, "MOTION")

197
src/motion/space_groups.F
View file

@ -12,7 +12,6 @@
!> \author Pierre-André Cazade (first version)
! **************************************************************************************************
MODULE space_groups
USE atomic_kind_types, ONLY: get_atomic_kind
USE bibliography, ONLY: Togo2018,&
cite_reference
@ -22,8 +21,6 @@ MODULE space_groups
init_cell,&
real_to_scaled,&
scaled_to_real
USE cp_files, ONLY: close_file,&
open_file
USE cp_subsys_types, ONLY: cp_subsys_get,&
cp_subsys_type
USE gopt_f_types, ONLY: gopt_f_type
@ -35,9 +32,7 @@ MODULE space_groups
default_ts_method_id
USE input_section_types, ONLY: section_vals_type,&
section_vals_val_get
USE kinds, ONLY: default_path_length,&
dp
USE machine, ONLY: default_output_unit
USE kinds, ONLY: dp
USE mathlib, ONLY: det_3x3,&
inv_3x3,&
jacobi
@ -77,15 +72,14 @@ CONTAINS
!> \param n_atom ...
!> \param n_core ...
!> \param n_shell ...
!> \param iounit ...
!> \param plevel ...
!> \param filename ...
!> \param iunit ...
!> \param print_atoms ...
!> \par History
!> 01.2020 created [pcazade]
!> \author Pierre-André Cazade (first version)
! **************************************************************************************************
SUBROUTINE spgr_create(scoor, types, cell, gopt_env, eps_symmetry, pol, ranges, &
nparticle, n_atom, n_core, n_shell, iounit, plevel, filename)
nparticle, n_atom, n_core, n_shell, iunit, print_atoms)
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: scoor
INTEGER, DIMENSION(:), INTENT(IN) :: types
@ -94,10 +88,9 @@ CONTAINS
REAL(KIND=dp), INTENT(IN), OPTIONAL :: eps_symmetry
REAL(KIND=dp), DIMENSION(3), INTENT(IN), OPTIONAL :: pol
INTEGER, DIMENSION(:, :), INTENT(IN), OPTIONAL :: ranges
INTEGER, INTENT(IN), OPTIONAL :: nparticle, n_atom, n_core, n_shell, &
iounit, plevel
CHARACTER(LEN=default_path_length), INTENT(IN), &
OPTIONAL :: filename
INTEGER, INTENT(IN), OPTIONAL :: nparticle, n_atom, n_core, n_shell
INTEGER, INTENT(IN) :: iunit
LOGICAL, INTENT(IN) :: print_atoms
CHARACTER(LEN=*), PARAMETER :: routineN = 'spgr_create', routineP = moduleN//':'//routineN
@ -153,19 +146,8 @@ CONTAINS
spgr%n_core_sym = spgr%n_core
spgr%n_shell_sym = spgr%n_shell
! output unit
IF (PRESENT(filename)) THEN
spgr%filename = TRIM(filename)
ELSE IF (PRESENT(iounit)) THEN
spgr%punit = iounit
ELSE
spgr%punit = default_output_unit
END IF
! output unit
IF (PRESENT(plevel)) THEN
spgr%plevel = plevel
END IF
spgr%iunit = iunit
spgr%print_atoms = print_atoms
! accuracy for symmetry
IF (PRESENT(eps_symmetry)) THEN
@ -292,30 +274,29 @@ CONTAINS
!> \param subsys ...
!> \param geo_section ...
!> \param gopt_env ...
!> \param iounit ...
!> \param iunit ...
!> \par History
!> 01.2020 created [pcazade]
!> \author Pierre-André Cazade (first version)
!> \note rotation matrices innclude translations and translation symmetry:
!> it works with supercells as well.
! **************************************************************************************************
SUBROUTINE identify_space_group(subsys, geo_section, gopt_env, iounit)
SUBROUTINE identify_space_group(subsys, geo_section, gopt_env, iunit)
TYPE(cp_subsys_type), INTENT(IN), POINTER :: subsys
TYPE(section_vals_type), INTENT(IN), POINTER :: geo_section
TYPE(gopt_f_type), INTENT(IN), POINTER :: gopt_env
INTEGER :: iounit
INTEGER, INTENT(IN) :: iunit
CHARACTER(LEN=*), PARAMETER :: routineN = 'identify_space_group', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=default_path_length) :: filename
INTEGER :: handle, i, k, n_atom, n_core, n_shell, &
n_sr_rep, nparticle, plevel, &
shell_index
n_sr_rep, nparticle, shell_index
INTEGER, ALLOCATABLE, DIMENSION(:) :: atype
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: ranges
INTEGER, DIMENSION(:), POINTER :: tmp
LOGICAL :: print_atoms
REAL(KIND=dp) :: eps_symmetry
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: scoord
REAL(KIND=dp), DIMENSION(:), POINTER :: pol
@ -375,8 +356,7 @@ CONTAINS
END IF
END DO
CALL section_vals_val_get(geo_section, "SPGR_PRINT_LEVEL", i_val=plevel)
CALL section_vals_val_get(geo_section, "SPGR_FILE_NAME", c_val=filename)
CALL section_vals_val_get(geo_section, "SPGR_PRINT_ATOMS", l_val=print_atoms)
CALL section_vals_val_get(geo_section, "EPS_SYMMETRY", r_val=eps_symmetry)
CALL section_vals_val_get(geo_section, "SYMM_REDUCTION", r_vals=pol)
CALL section_vals_val_get(geo_section, "SYMM_EXCLUDE_RANGE", n_rep_val=n_sr_rep)
@ -387,13 +367,13 @@ CONTAINS
ranges(:, i) = tmp(:)
END DO
CALL spgr_create(scoord, atype, cell, gopt_env, eps_symmetry=eps_symmetry, pol=pol(1:3), &
ranges=ranges, nparticle=nparticle, n_atom=n_atom, n_core=n_core, n_shell=n_shell, iounit=iounit, &
filename=filename, plevel=plevel)
ranges=ranges, nparticle=nparticle, n_atom=n_atom, &
n_core=n_core, n_shell=n_shell, iunit=iunit, print_atoms=print_atoms)
DEALLOCATE (ranges)
ELSE
CALL spgr_create(scoord, atype, cell, gopt_env, eps_symmetry=eps_symmetry, pol=pol(1:3), &
nparticle=nparticle, n_atom=n_atom, n_core=n_core, n_shell=n_shell, iounit=iounit, &
filename=filename, plevel=plevel)
nparticle=nparticle, n_atom=n_atom, &
n_core=n_core, n_shell=n_shell, iunit=iunit, print_atoms=print_atoms)
ENDIF
NULLIFY (spgr)
@ -859,77 +839,63 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'print_spgr', routineP = moduleN//':'//routineN
INTEGER :: handle, i, iunit, j
INTEGER :: i, j
CALL timeset(routineN, handle)
IF (LEN_TRIM(spgr%filename) > 0) THEN
CALL open_file(file_name=spgr%filename, unit_number=iunit, file_status="UNKNOWN", file_action="WRITE")
ELSE
iunit = spgr%punit
END IF
IF (iunit >= 0) THEN
WRITE (iunit, '(/,T2,A,A)') "----------------------------------------", &
IF (spgr%iunit > 0) THEN
WRITE (spgr%iunit, '(/,T2,A,A)') "----------------------------------------", &
"---------------------------------------"
WRITE (iunit, "(T2,A,T25,A,T77,A)") "----", "SPACE GROUP SYMMETRY INFORMATION", "----"
WRITE (iunit, '(T2,A,A)') "----------------------------------------", &
WRITE (spgr%iunit, "(T2,A,T25,A,T77,A)") "----", "SPACE GROUP SYMMETRY INFORMATION", "----"
WRITE (spgr%iunit, '(T2,A,A)') "----------------------------------------", &
"---------------------------------------"
IF (spgr%symlib) THEN
WRITE (iunit, '(T2,A,T73,I8)') "SPGR| SPACE GROUP NUMBER:", &
WRITE (spgr%iunit, '(T2,A,T73,I8)') "SPGR| SPACE GROUP NUMBER:", &
spgr%space_group_number
WRITE (iunit, '(T2,A,T70,A11)') "SPGR| INTERNATIONAL SYMBOL:", &
WRITE (spgr%iunit, '(T2,A,T70,A11)') "SPGR| INTERNATIONAL SYMBOL:", &
TRIM(ADJUSTR(spgr%international_symbol))
WRITE (iunit, '(T2,A,T75,A6)') "SPGR| POINT GROUP SYMBOL:", &
WRITE (spgr%iunit, '(T2,A,T75,A6)') "SPGR| POINT GROUP SYMBOL:", &
TRIM(ADJUSTR(spgr%pointgroup_symbol))
WRITE (iunit, '(T2,A,T74,A7)') "SPGR| SCHOENFLIES SYMBOL:", &
WRITE (spgr%iunit, '(T2,A,T74,A7)') "SPGR| SCHOENFLIES SYMBOL:", &
TRIM(ADJUSTR(spgr%schoenflies))
WRITE (iunit, '(T2,A,T73,I8)') "SPGR| NUMBER OF SYMMETRY OPERATIONS:", &
WRITE (spgr%iunit, '(T2,A,T73,I8)') "SPGR| NUMBER OF SYMMETRY OPERATIONS:", &
spgr%n_operations
WRITE (iunit, '(T2,A,T73,I8)') "SPGR| NUMBER OF UNIQUE ROTATIONS:", &
WRITE (spgr%iunit, '(T2,A,T73,I8)') "SPGR| NUMBER OF UNIQUE ROTATIONS:", &
spgr%n_operations_subset
WRITE (iunit, '(T2,A,T73,I8)') "SPGR| NUMBER OF REDUCED SYMMETRY OPERATIONS:", &
WRITE (spgr%iunit, '(T2,A,T73,I8)') "SPGR| NUMBER OF REDUCED SYMMETRY OPERATIONS:", &
spgr%n_reduced_operations
WRITE (iunit, '(T2,A,T65,I8,I8)') "SPGR| NUMBER OF PARTICLES AND SYMMETRIZED PARTICLES:", &
WRITE (spgr%iunit, '(T2,A,T65,I8,I8)') "SPGR| NUMBER OF PARTICLES AND SYMMETRIZED PARTICLES:", &
spgr%nparticle, spgr%nparticle_sym
WRITE (iunit, '(T2,A,T65,I8,I8)') "SPGR| NUMBER OF ATOMS AND SYMMETRIZED ATOMS:", &
WRITE (spgr%iunit, '(T2,A,T65,I8,I8)') "SPGR| NUMBER OF ATOMS AND SYMMETRIZED ATOMS:", &
spgr%n_atom, spgr%n_atom_sym
WRITE (iunit, '(T2,A,T65,I8,I8)') "SPGR| NUMBER OF CORES AND SYMMETRIZED CORES:", &
WRITE (spgr%iunit, '(T2,A,T65,I8,I8)') "SPGR| NUMBER OF CORES AND SYMMETRIZED CORES:", &
spgr%n_core, spgr%n_core_sym
WRITE (iunit, '(T2,A,T65,I8,I8)') "SPGR| NUMBER OF SHELLS AND SYMMETRIZED SHELLS:", &
WRITE (spgr%iunit, '(T2,A,T65,I8,I8)') "SPGR| NUMBER OF SHELLS AND SYMMETRIZED SHELLS:", &
spgr%n_shell, spgr%n_shell_sym
IF (spgr%plevel > 0) THEN
WRITE (iunit, *) "SPGR| ACTIVE REDUCED SYMMETRY OPERATIONS:", spgr%lop
WRITE (iunit, '(/,T2,A,A)') "----------------------------------------", &
IF (spgr%print_atoms) THEN
WRITE (spgr%iunit, *) "SPGR| ACTIVE REDUCED SYMMETRY OPERATIONS:", spgr%lop
WRITE (spgr%iunit, '(/,T2,A,A)') "----------------------------------------", &
"---------------------------------------"
WRITE (iunit, '(T2,A,T34,A,T77,A)') "----", "EQUIVALENT ATOMS", "----"
WRITE (iunit, '(T2,A,A)') "----------------------------------------", &
WRITE (spgr%iunit, '(T2,A,T34,A,T77,A)') "----", "EQUIVALENT ATOMS", "----"
WRITE (spgr%iunit, '(T2,A,A)') "----------------------------------------", &
"---------------------------------------"
DO i = 1, spgr%nparticle
DO j = 1, spgr%n_operations
WRITE (iunit, '(T2,A,T52,I8,I8,I8)') "SPGR| ATOM | SYMMETRY OPERATION | EQUIVALENT ATOM", &
WRITE (spgr%iunit, '(T2,A,T52,I8,I8,I8)') "SPGR| ATOM | SYMMETRY OPERATION | EQUIVALENT ATOM", &
i, j, spgr%eqatom(j, i)
END DO
END DO
WRITE (iunit, '(T2,A,A)') "----------------------------------------", &
WRITE (spgr%iunit, '(T2,A,A)') "----------------------------------------", &
"---------------------------------------"
DO i = 1, spgr%n_operations
WRITE (iunit, '(T2,A,T46,i4,T51,3I10,/,T51,3I10,/,T51,3I10)') &
WRITE (spgr%iunit, '(T2,A,T46,i4,T51,3I10,/,T51,3I10,/,T51,3I10)') &
"SPGR| SYMMETRY OPERATION #:", i, (spgr%rotations(j, :, i), j=1, 3)
WRITE (iunit, '(T51,3F10.5)') spgr%translations(:, i)
WRITE (spgr%iunit, '(T51,3F10.5)') spgr%translations(:, i)
END DO
END IF
ELSE
WRITE (iunit, "(T2,A)") "SPGLIB for Crystal Symmetry Information determination is not availale"
WRITE (spgr%iunit, "(T2,A)") "SPGLIB for Crystal Symmetry Information determination is not availale"
END IF
END IF
IF (LEN_TRIM(spgr%filename) > 0) THEN
CALL close_file(iunit)
END IF
CALL timestop(handle)
END SUBROUTINE print_spgr
! **************************************************************************************************
@ -949,49 +915,46 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'spgr_write_stress_tensor', &
routineP = moduleN//':'//routineN
INTEGER :: handle
REAL(KIND=dp), DIMENSION(3) :: eigval
REAL(KIND=dp), DIMENSION(3, 3) :: eigvec, stress_tensor
CALL timeset(routineN, handle)
stress_tensor(:, :) = stress(:, :)*pascal*1.0E-9_dp
WRITE (UNIT=spgr%punit, FMT='(/,T2,A)') &
'SPGR STRESS| Symmetrized stress tensor [GPa]'
WRITE (UNIT=spgr%punit, FMT='(T2,A,T19,3(19X,A1))') &
'SPGR STRESS|', 'x', 'y', 'z'
WRITE (UNIT=spgr%punit, FMT='(T2,A,T26,3(1X,ES19.11))') &
'SPGR STRESS| x', stress_tensor(1, 1:3)
WRITE (UNIT=spgr%punit, FMT='(T2,A,T26,3(1X,ES19.11))') &
'SPGR STRESS| y', stress_tensor(2, 1:3)
WRITE (UNIT=spgr%punit, FMT='(T2,A,T26,3(1X,ES19.11))') &
'SPGR STRESS| z', stress_tensor(3, 1:3)
WRITE (UNIT=spgr%punit, FMT='(T2,A,T66,ES20.11)') &
'SPGR STRESS| 1/3 Trace', (stress_tensor(1, 1) + &
stress_tensor(2, 2) + &
stress_tensor(3, 3))/3.0_dp
WRITE (UNIT=spgr%punit, FMT='(T2,A,T66,ES20.11)') &
'SPGR STRESS| Determinant', det_3x3(stress_tensor(1:3, 1), &
stress_tensor(1:3, 2), &
stress_tensor(1:3, 3))
eigval(:) = 0.0_dp
eigvec(:, :) = 0.0_dp
CALL jacobi(stress_tensor, eigval, eigvec)
WRITE (UNIT=spgr%punit, FMT='(/,T2,A)') &
'SPGR STRESS| Eigenvectors and eigenvalues of the symmetrized stress tensor [GPa]'
WRITE (UNIT=spgr%punit, FMT='(T2,A,T19,3(1X,I19))') &
'SPGR STRESS|', 1, 2, 3
WRITE (UNIT=spgr%punit, FMT='(T2,A,T26,3(1X,ES19.11))') &
'SPGR STRESS| Eigenvalues', eigval(1:3)
WRITE (UNIT=spgr%punit, FMT='(T2,A,T26,3(1X,F19.12))') &
'SPGR STRESS| x', eigvec(1, 1:3)
WRITE (UNIT=spgr%punit, FMT='(T2,A,T26,3(1X,F19.12))') &
'SPGR STRESS| y', eigvec(2, 1:3)
WRITE (UNIT=spgr%punit, FMT='(T2,A,T26,3(1X,F19.12))') &
'SPGR STRESS| z', eigvec(3, 1:3)
CALL timestop(handle)
IF (spgr%iunit > 0) THEN
WRITE (UNIT=spgr%iunit, FMT='(/,T2,A)') &
'SPGR STRESS| Symmetrized stress tensor [GPa]'
WRITE (UNIT=spgr%iunit, FMT='(T2,A,T19,3(19X,A1))') &
'SPGR STRESS|', 'x', 'y', 'z'
WRITE (UNIT=spgr%iunit, FMT='(T2,A,T26,3(1X,ES19.11))') &
'SPGR STRESS| x', stress_tensor(1, 1:3)
WRITE (UNIT=spgr%iunit, FMT='(T2,A,T26,3(1X,ES19.11))') &
'SPGR STRESS| y', stress_tensor(2, 1:3)
WRITE (UNIT=spgr%iunit, FMT='(T2,A,T26,3(1X,ES19.11))') &
'SPGR STRESS| z', stress_tensor(3, 1:3)
WRITE (UNIT=spgr%iunit, FMT='(T2,A,T66,ES20.11)') &
'SPGR STRESS| 1/3 Trace', (stress_tensor(1, 1) + &
stress_tensor(2, 2) + &
stress_tensor(3, 3))/3.0_dp
WRITE (UNIT=spgr%iunit, FMT='(T2,A,T66,ES20.11)') &
'SPGR STRESS| Determinant', det_3x3(stress_tensor(1:3, 1), &
stress_tensor(1:3, 2), &
stress_tensor(1:3, 3))
eigval(:) = 0.0_dp
eigvec(:, :) = 0.0_dp
CALL jacobi(stress_tensor, eigval, eigvec)
WRITE (UNIT=spgr%iunit, FMT='(/,T2,A)') &
'SPGR STRESS| Eigenvectors and eigenvalues of the symmetrized stress tensor [GPa]'
WRITE (UNIT=spgr%iunit, FMT='(T2,A,T19,3(1X,I19))') &
'SPGR STRESS|', 1, 2, 3
WRITE (UNIT=spgr%iunit, FMT='(T2,A,T26,3(1X,ES19.11))') &
'SPGR STRESS| Eigenvalues', eigval(1:3)
WRITE (UNIT=spgr%iunit, FMT='(T2,A,T26,3(1X,F19.12))') &
'SPGR STRESS| x', eigvec(1, 1:3)
WRITE (UNIT=spgr%iunit, FMT='(T2,A,T26,3(1X,F19.12))') &
'SPGR STRESS| y', eigvec(2, 1:3)
WRITE (UNIT=spgr%iunit, FMT='(T2,A,T26,3(1X,F19.12))') &
'SPGR STRESS| z', eigvec(3, 1:3)
ENDIF
END SUBROUTINE spgr_write_stress_tensor

55
src/motion/space_groups_types.F
View file

@ -15,9 +15,7 @@ MODULE space_groups_types
USE cell_types, ONLY: cell_release,&
cell_type
USE kinds, ONLY: default_path_length,&
dp
USE machine, ONLY: default_output_unit
USE kinds, ONLY: dp
#include "../base/base_uses.f90"
IMPLICIT NONE
@ -29,8 +27,8 @@ MODULE space_groups_types
TYPE spgr_type
LOGICAL :: keep_space_group = .FALSE.
LOGICAL :: symlib = .FALSE.
INTEGER :: plevel = -1
INTEGER :: punit = default_output_unit
LOGICAL :: print_atoms = .FALSE.
INTEGER :: iunit = -1
INTEGER :: istriz = -1
REAL(KIND=dp) :: eps_symmetry = 1.0e-4_dp
INTEGER :: nparticle = 0
@ -50,17 +48,16 @@ MODULE space_groups_types
CHARACTER(len=11) :: international_symbol = ""
CHARACTER(len=6) :: pointgroup_symbol = ""
CHARACTER(len=7) :: schoenflies = ""
CHARACTER(LEN=default_path_length) :: filename = ""
INTEGER :: n_operations = 0
INTEGER :: n_reduced_operations = 0
INTEGER :: n_operations_subset = 0
INTEGER, DIMENSION(:, :, :), ALLOCATABLE :: rotations
INTEGER, DIMENSION(:, :, :), ALLOCATABLE :: rotations_subset
REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: translations
TYPE(cell_type), POINTER :: cell_ref
TYPE(cell_type), POINTER :: cell_ref => NULL()
END TYPE spgr_type
PUBLIC :: spgr_type, init_spgr, release_spgr_type
PUBLIC :: spgr_type, release_spgr_type
CONTAINS
@ -109,46 +106,4 @@ CONTAINS
END SUBROUTINE release_spgr_type
! **************************************************************************************************
!> \brief Initialize variables in the SPGR type but does not initializa or allocate the arrays.
!> \param spgr The SPGR type
!> \par History
!> 02.2021 created [pcazade]
!> \author Pierre-André Cazade (first version)
! **************************************************************************************************
SUBROUTINE init_spgr(spgr)
TYPE(spgr_type), POINTER :: spgr
CHARACTER(LEN=*), PARAMETER :: routineN = 'init_spgr', routineP = moduleN//':'//routineN
CPASSERT(.NOT. ASSOCIATED(spgr))
ALLOCATE (spgr)
spgr%keep_space_group = .FALSE.
spgr%symlib = .FALSE.
spgr%plevel = -1
spgr%punit = default_output_unit
spgr%istriz = -1
spgr%eps_symmetry = 1.0e-4_dp
spgr%nparticle = 0
spgr%nparticle_sym = 0
spgr%n_atom = 0
spgr%n_core = 0
spgr%n_shell = 0
spgr%n_atom_sym = 0
spgr%n_core_sym = 0
spgr%n_shell_sym = 0
spgr%space_group_number = 0
spgr%international_symbol = ""
spgr%pointgroup_symbol = ""
spgr%schoenflies = ""
spgr%filename = ""
spgr%n_operations = 0
spgr%n_reduced_operations = 0
spgr%n_operations_subset = 0
NULLIFY (spgr%cell_ref)
END SUBROUTINE init_spgr
END MODULE space_groups_types

15
src/start/input_cp2k_motion.F
View file

@ -60,7 +60,6 @@ MODULE input_cp2k_motion
section_release,&
section_type
USE input_val_types, ONLY: integer_t,&
lchar_t,&
logical_t,&
real_t
USE kinds, ONLY: dp
@ -910,20 +909,10 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! collects keywords related to print SPGR info
CALL keyword_create( &
keyword, __LOCATION__, name="SPGR_FILE_NAME", &
description="Name of output file for detailed space group symmetry information.", &
repeats=.FALSE., usage="SPGR_FILE_NAME {Filename}", default_lc_val="", &
type_of_var=lchar_t, n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="SPGR_PRINT_LEVEL", &
keyword, __LOCATION__, name="SPGR_PRINT_ATOMS", &
description="Print equivalent atoms list for each space group symmetry operation.", &
repeats=.FALSE., usage="SPGR_PRINT_LEVEL {Level}", default_i_val=-1, &
type_of_var=integer_t, n_var=1)
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

2
tests/Fist/regtest-spgr/TEST_FILES
View file

@ -4,5 +4,5 @@
# 1 compares with the space group name and number of operations provied in the SPGR section of the output file
# for details see cp2k/tools/do_regtest
zro.inp 93 0 14
zro-filename.inp 0
zro_print_atoms.inp 0
#EOF

5
tests/Fist/regtest-spgr/zro-filename.inp → tests/Fist/regtest-spgr/zro_print_atoms.inp
View file

@ -1,5 +1,5 @@
&GLOBAL
PROJECT_NAME zro-filename
PROJECT_NAME zro_print_atoms
PRINT_LEVEL medium
RUN_TYPE CELL_OPT
&END GLOBAL
@ -11,8 +11,7 @@
KEEP_SYMMETRY T
KEEP_SPACE_GROUP T
EPS_SYMMETRY 1.e-4
SPGR_FILE_NAME zro-sg.dat
SPGR_PRINT_LEVEL 1
SPGR_PRINT_ATOMS
&END CELL_OPT
&END MOTION
&FORCE_EVAL