From 61e252098177d248e22cb024ee3f98ea773ae7cc Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Thu, 21 May 2026 17:31:40 +0200 Subject: [PATCH] Motion: Remove &CELL_OPT/TYPE keyword (#5257) --- src/input_constants.F | 4 - src/motion/cg_optimizer.F | 22 +- src/motion/gopt_f77_methods.F | 223 ++++-------------- src/motion/gopt_f_methods.F | 127 ++++------ src/motion/gopt_f_types.F | 5 +- src/motion/gopt_param_types.F | 15 +- src/motion/space_groups.F | 16 +- src/start/input_cp2k_motion.F | 20 +- tests/Fist/regtest-12/Si_tersoff.inp | 1 - tests/Fist/regtest-12/TEST_FILES.toml | 7 +- tests/Fist/regtest-12/argon_opt_cell.inp | 8 - tests/Fist/regtest-12/argon_opt_cell_ks.inp | 8 - tests/Fist/regtest-12/argon_opt_cell_md.inp | 150 ------------ tests/Fist/regtest-13/Si_direct_cell_opt.inp | 1 - .../regtest-13/Si_direct_cell_opt_sym.inp | 1 - tests/Fist/regtest-13/Si_geo_opt_cell_opt.inp | 119 ---------- tests/Fist/regtest-13/Si_nosym_hexagonal.inp | 1 - .../regtest-13/Si_nosym_hexagonal_abc.inp | 1 - .../regtest-13/Si_sym_hexagonal_gamma_120.inp | 1 - tests/Fist/regtest-13/TEST_FILES.toml | 1 - .../UO2-Morelon-5x5x5-cell_opt.inp | 1 - tests/Fist/regtest-opt/TEST_FILES.toml | 12 - .../cell_opt_bfgs_geo_opt_bfgs.inp | 213 ----------------- .../cell_opt_bfgs_geo_opt_lbfgs.inp | 212 ----------------- .../cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp | 219 ----------------- .../cell_opt_cg_2pnt_geo_opt_lbfgs.inp | 215 ----------------- .../regtest-opt/cell_opt_constraint_none.inp | 1 - .../regtest-opt/cell_opt_constraint_xy.inp | 1 - .../regtest-opt/cell_opt_constraint_z.inp | 1 - .../Fist/regtest-opt/cell_opt_direct_bfgs.inp | 1 - .../regtest-opt/cell_opt_direct_cg_2pnt.inp | 1 - .../regtest-opt/cell_opt_direct_cg_gold.inp | 1 - .../regtest-opt/cell_opt_direct_lbfgs.inp | 1 - .../cell_opt_lbfgs_geo_opt_lbfgs.inp | 211 ----------------- tests/Fist/regtest-opt/cell_sym_cubic.inp | 1 - tests/Fist/regtest-opt/cell_sym_hexagonal.inp | 1 - .../cell_sym_hexagonal_gamma_120.inp | 1 - .../cell_sym_hexagonal_gamma_60.inp | 1 - .../Fist/regtest-opt/cell_sym_monoclinic.inp | 1 - .../cell_sym_monoclinic_gamma_ab.inp | 1 - tests/Fist/regtest-opt/cell_sym_none.inp | 1 - .../regtest-opt/cell_sym_orthorhombic.inp | 1 - .../regtest-opt/cell_sym_rhombohedral.inp | 1 - .../Fist/regtest-opt/cell_sym_tetragonal.inp | 1 - .../regtest-opt/cell_sym_tetragonal_ab.inp | 1 - .../regtest-opt/cell_sym_tetragonal_ac.inp | 1 - .../regtest-opt/cell_sym_tetragonal_bc.inp | 1 - tests/Fist/regtest-opt/cell_sym_triclinic.inp | 1 - .../cs_cell_opt_bfgs_geo_opt_bfgs.inp | 213 ----------------- .../cs_cell_opt_bfgs_geo_opt_lbfgs.inp | 212 ----------------- .../cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp | 219 ----------------- .../cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp | 215 ----------------- .../regtest-opt/cs_cell_opt_direct_bfgs.inp | 1 - .../cs_cell_opt_direct_cg_2pnt.inp | 1 - .../cs_cell_opt_direct_cg_gold.inp | 1 - .../regtest-opt/cs_cell_opt_direct_lbfgs.inp | 1 - .../cs_cell_opt_lbfgs_geo_opt_lbfgs.inp | 211 ----------------- tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp | 1 - tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp | 1 - tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp | 1 - tests/QS/regtest-dft-vdw-corr-3/argon07.inp | 1 - tests/QS/regtest-dft-vdw-corr-3/argon08.inp | 1 - tests/QS/regtest-dft-vdw-corr-3/argon11.inp | 1 - tests/QS/regtest-dft-vdw-corr-3/argon12.inp | 1 - .../QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp | 1 - tests/QS/regtest-gpw-4/cell-1.inp | 1 - tests/QS/regtest-gpw-4/cell-2.inp | 1 - .../c_cell_opt_kpsym_guard.inp | 1 - tests/QS/regtest-spgr-id/argon.inp | 1 - tests/QS/regtest-spgr-id/quartz.inp | 1 - 70 files changed, 115 insertions(+), 2807 deletions(-) delete mode 100644 tests/Fist/regtest-12/argon_opt_cell_md.inp delete mode 100644 tests/Fist/regtest-13/Si_geo_opt_cell_opt.inp delete mode 100644 tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp delete mode 100644 tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp delete mode 100644 tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp delete mode 100644 tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp delete mode 100644 tests/Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp delete mode 100644 tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp delete mode 100644 tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp delete mode 100644 tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp delete mode 100644 tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp delete mode 100644 tests/Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp diff --git a/src/input_constants.F b/src/input_constants.F index 12e590a177..b90bcda043 100644 --- a/src/input_constants.F +++ b/src/input_constants.F @@ -555,10 +555,6 @@ MODULE input_constants do_second_rotation_step = 1, & do_third_rotation_step = 2 - INTEGER, PARAMETER, PUBLIC :: default_cell_geo_opt_id = 0, & - default_cell_md_id = 1, & - default_cell_direct_id = 2 - INTEGER, PARAMETER, PUBLIC :: xc_funct_no_shortcut = 0, & xc_funct_blyp = 1, & xc_funct_pade = 2, & diff --git a/src/motion/cg_optimizer.F b/src/motion/cg_optimizer.F index cb9627c370..92152668a0 100644 --- a/src/motion/cg_optimizer.F +++ b/src/motion/cg_optimizer.F @@ -33,10 +33,7 @@ MODULE cg_optimizer print_geo_opt_nc USE gopt_f_types, ONLY: gopt_f_type USE gopt_param_types, ONLY: gopt_param_type - USE input_constants, ONLY: default_cell_direct_id, & - default_cell_geo_opt_id, & - default_cell_md_id, & - default_cell_method_id, & + USE input_constants, ONLY: default_cell_method_id, & default_minimization_method_id, & default_ts_method_id USE input_section_types, ONLY: section_vals_type, & @@ -116,19 +113,10 @@ CONTAINS CALL spgr_apply_rotations_coord(spgr, x0) CALL print_spgr(spgr) CASE (default_cell_method_id) - SELECT CASE (gopt_env%cell_method_id) - CASE (default_cell_direct_id) - CALL force_env_get(force_env, subsys=subsys) - CALL identify_space_group(subsys, geo_section, gopt_env, output_unit) - CALL spgr_apply_rotations_coord(spgr, x0) - CALL print_spgr(spgr) - CASE (default_cell_geo_opt_id) - spgr%keep_space_group = .FALSE. - CASE (default_cell_md_id) - CPABORT("KEEP_SPACE_GROUP not implemented for motion method MD.") - CASE DEFAULT - spgr%keep_space_group = .FALSE. - END SELECT + CALL force_env_get(force_env, subsys=subsys) + CALL identify_space_group(subsys, geo_section, gopt_env, output_unit) + CALL spgr_apply_rotations_coord(spgr, x0) + CALL print_spgr(spgr) CASE DEFAULT spgr%keep_space_group = .FALSE. END SELECT diff --git a/src/motion/gopt_f77_methods.F b/src/motion/gopt_f77_methods.F index 66401b5571..8d5b6727fd 100644 --- a/src/motion/gopt_f77_methods.F +++ b/src/motion/gopt_f77_methods.F @@ -49,23 +49,15 @@ SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, & USE gopt_f_methods, ONLY: apply_cell_change USE input_constants, ONLY: default_minimization_method_id, & default_ts_method_id, & - default_cell_direct_id, & default_cell_method_id, & - default_cell_geo_opt_id, & - default_cell_md_id, & default_shellcore_method_id, & - nvt_ensemble, & - mol_dyn_run, & - geo_opt_run, & - cell_opt_run, & fix_none USE input_section_types, ONLY: section_vals_get, & section_vals_get_subs_vals, & section_vals_type, & section_vals_val_get USE md_run, ONLY: qs_mol_dyn - USE kinds, ONLY: dp, & - default_string_length + USE kinds, ONLY: dp USE particle_list_types, ONLY: particle_list_type USE particle_methods, ONLY: write_structure_data USE virial_methods, ONLY: virial_update @@ -91,9 +83,9 @@ SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, & CHARACTER(len=*), PARAMETER :: routineN = 'cp_eval_at' - INTEGER :: ensemble, handle, idg, idir, ip, & + INTEGER :: handle, idg, idir, ip, & nparticle, nsize, shell_index - LOGICAL :: explicit, my_final_evaluation + LOGICAL :: my_final_evaluation REAL(KIND=dp) :: f_ts, potential_energy REAL(KIND=dp), DIMENSION(3, 3) :: av_ptens REAL(KIND=dp), DIMENSION(:), POINTER :: cell_gradient, gradient_ts @@ -103,9 +95,7 @@ SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, & shell_particles TYPE(virial_type), POINTER :: virial TYPE(cp_logger_type), POINTER :: new_logger - CHARACTER(LEN=default_string_length) :: project_name TYPE(average_quantities_type), POINTER :: averages - TYPE(section_vals_type), POINTER :: work, avgs_section TYPE(spgr_type), POINTER :: spgr NULLIFY (averages) @@ -189,168 +179,59 @@ SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, & "evaluation of the stress tensor, but none is found!") IF (gopt_env%cell_env%keep_volume) THEN nparticle = force_env_get_nparticle(gopt_env%force_env) - SELECT CASE (gopt_env%cell_method_id) - CASE (default_cell_direct_id) - idg = 3*nparticle - CASE (default_cell_geo_opt_id, default_cell_md_id) - idg = 0 - END SELECT + idg = 3*nparticle CALL rescale_new_cell_volume(cell%deth, x, idg) END IF - SELECT CASE (gopt_env%cell_method_id) - CASE (default_cell_direct_id) - CALL apply_cell_change(gopt_env, cell, x, update_forces=.FALSE.) - ! Possibly output the new cell used for the next calculation - CALL write_cell(cell, gopt_env%geo_section) - ! Compute the pressure tensor - BLOCK - TYPE(virial_type) :: virial_avg - CALL force_env_calc_energy_force(gopt_env%force_env, & - calc_force=PRESENT(gradient), & - require_consistent_energy_force=gopt_env%require_consistent_energy_force) - ! Possibly take the potential energy - CALL force_env_get(gopt_env%force_env, potential_energy=potential_energy) - virial_avg = virial - CALL virial_update(virial_avg, subsys, para_env) - IF (PRESENT(f)) THEN - CALL force_env_get(gopt_env%force_env, potential_energy=f) - END IF - ! Possibly take the gradients - IF (PRESENT(gradient)) THEN - CPASSERT(ANY(virial_avg%pv_total /= 0)) - ! Convert the average ptens - av_ptens(:, :) = virial_avg%pv_total(:, :)/cell%deth - IF (master == para_env%mepos) THEN ! we are on the master - CPASSERT(ASSOCIATED(gradient)) - nparticle = force_env_get_nparticle(gopt_env%force_env) - nsize = 3*nparticle - CPASSERT((SIZE(gradient) == nsize + 6)) - CALL pack_subsys_particles(subsys=subsys, f=gradient(1:nsize), fscale=-1.0_dp) - CALL apply_cell_change(gopt_env, cell, gradient, update_forces=.TRUE.) - IF (spgr%keep_space_group) THEN - CALL spgr_apply_rotations_force(spgr, gradient) - CALL spgr_apply_rotations_stress(spgr, cell, av_ptens) - CALL spgr_write_stress_tensor(av_ptens, spgr) - END IF - cell_gradient => gradient(nsize + 1:nsize + 6) - cell_gradient = 0.0_dp - CALL get_dg_dh(cell_gradient, av_ptens, gopt_env%cell_env%pres_ext, cell, gopt_env%cell_env%mtrx, & - keep_angles=gopt_env%cell_env%keep_angles, & - keep_symmetry=gopt_env%cell_env%keep_symmetry, & - pres_int=gopt_env%cell_env%pres_int, & - pres_constr=gopt_env%cell_env%pres_constr, & - constraint_id=gopt_env%cell_env%constraint_id) + + CALL apply_cell_change(gopt_env, cell, x, update_forces=.FALSE.) + ! Possibly output the new cell used for the next calculation + CALL write_cell(cell, gopt_env%geo_section) + ! Compute the pressure tensor + BLOCK + TYPE(virial_type) :: virial_avg + CALL force_env_calc_energy_force(gopt_env%force_env, & + calc_force=PRESENT(gradient), & + require_consistent_energy_force=gopt_env%require_consistent_energy_force) + ! Possibly take the potential energy + CALL force_env_get(gopt_env%force_env, potential_energy=potential_energy) + virial_avg = virial + CALL virial_update(virial_avg, subsys, para_env) + IF (PRESENT(f)) THEN + CALL force_env_get(gopt_env%force_env, potential_energy=f) + END IF + ! Possibly take the gradients + IF (PRESENT(gradient)) THEN + CPASSERT(ANY(virial_avg%pv_total /= 0)) + ! Convert the average ptens + av_ptens(:, :) = virial_avg%pv_total(:, :)/cell%deth + IF (master == para_env%mepos) THEN ! we are on the master + CPASSERT(ASSOCIATED(gradient)) + nparticle = force_env_get_nparticle(gopt_env%force_env) + nsize = 3*nparticle + CPASSERT((SIZE(gradient) == nsize + 6)) + CALL pack_subsys_particles(subsys=subsys, f=gradient(1:nsize), fscale=-1.0_dp) + CALL apply_cell_change(gopt_env, cell, gradient, update_forces=.TRUE.) + IF (spgr%keep_space_group) THEN + CALL spgr_apply_rotations_force(spgr, gradient) + CALL spgr_apply_rotations_stress(spgr, cell, av_ptens) + CALL spgr_write_stress_tensor(av_ptens, spgr) END IF - ! some callers expect pres_int to be available on all ranks. Also, here master is not necessarily a single rank. - ! Assume at least master==0 - CALL para_env%bcast(gopt_env%cell_env%pres_int, 0) - IF (gopt_env%cell_env%constraint_id /= fix_none) & - CALL para_env%bcast(gopt_env%cell_env%pres_constr, 0) + cell_gradient => gradient(nsize + 1:nsize + 6) + cell_gradient = 0.0_dp + CALL get_dg_dh(cell_gradient, av_ptens, gopt_env%cell_env%pres_ext, cell, gopt_env%cell_env%mtrx, & + keep_angles=gopt_env%cell_env%keep_angles, & + keep_symmetry=gopt_env%cell_env%keep_symmetry, & + pres_int=gopt_env%cell_env%pres_int, & + pres_constr=gopt_env%cell_env%pres_constr, & + constraint_id=gopt_env%cell_env%constraint_id) END IF - END BLOCK - CASE (default_cell_geo_opt_id, default_cell_md_id) - CALL apply_cell_change(gopt_env, cell, x, update_forces=.FALSE.) - ! Possibly output the new cell used for the next calculation - CALL write_cell(cell, gopt_env%geo_section) - ! Compute the pressure tensor - BLOCK - TYPE(virial_type) :: virial_avg - IF (my_final_evaluation) THEN - CALL force_env_calc_energy_force(gopt_env%force_env, & - calc_force=PRESENT(gradient), & - require_consistent_energy_force=gopt_env%require_consistent_energy_force) - IF (PRESENT(f)) THEN - CALL force_env_get(gopt_env%force_env, potential_energy=f) - END IF - ELSE - SELECT CASE (gopt_env%cell_method_id) - CASE (default_cell_geo_opt_id) - work => section_vals_get_subs_vals(gopt_env%motion_section, "GEO_OPT") - CALL section_vals_get(work, explicit=explicit) - IF (.NOT. explicit) & - CALL cp_abort(__LOCATION__, & - "For a cell optimization task with CELL_OPT/TYPE "// & - "GEO_OPT, besides the MOTION/CELL_OPT section, the "// & - "MOTION/GEO_OPT section MUST also be provided in "// & - "the input file for the evaluation of the stress "// & - "tensor, but none is found!") - ! Perform a geometry optimization - CALL gopt_new_logger_create(new_logger, gopt_env%force_env%root_section, para_env, & - project_name, id_run=geo_opt_run) - CALL cp_add_default_logger(new_logger) - CALL cp_geo_opt(gopt_env%force_env, gopt_env%globenv, eval_opt_geo=.FALSE.) - CALL force_env_get(gopt_env%force_env, potential_energy=potential_energy) - virial_avg = virial - CASE (default_cell_md_id) - work => section_vals_get_subs_vals(gopt_env%motion_section, "MD") - avgs_section => section_vals_get_subs_vals(work, "AVERAGES") - CALL section_vals_get(work, explicit=explicit) - IF (.NOT. explicit) & - CALL cp_abort(__LOCATION__, & - "For a cell optimization task with CELL_OPT/TYPE MD, "// & - "besides the MOTION/CELL_OPT section, the MOTION/MD "// & - "section MUST also be provided in the input file for "// & - "the evaluation of the stress tensor, but none is found!") - ! Only NVT ensemble is allowed.. - CALL section_vals_val_get(gopt_env%motion_section, "MD%ENSEMBLE", i_val=ensemble) - IF (ensemble /= nvt_ensemble) & - CALL cp_abort(__LOCATION__, & - "For a cell optimization task with CELL_OPT/TYPE MD, "// & - "the MOTION/MD/ENSEMBLE keyword MUST be set to NVT "// & - "and any other choice of ensemble is not supported!") - ! Perform a molecular dynamics - CALL gopt_new_logger_create(new_logger, gopt_env%force_env%root_section, para_env, & - project_name, id_run=mol_dyn_run) - CALL cp_add_default_logger(new_logger) - CALL create_averages(averages, avgs_section, virial_avg=.TRUE., force_env=gopt_env%force_env) - CALL qs_mol_dyn(gopt_env%force_env, gopt_env%globenv, averages, rm_restart_info=.FALSE.) - ! Retrieve the average of the stress tensor and the average of the potential energy - potential_energy = averages%avepot - virial_avg = averages%virial - CALL release_averages(averages) - CASE DEFAULT - ! Should never reach this point - CPABORT("Invalid or not yet implemented type of cell optimization") - END SELECT - CALL cp_rm_default_logger() - CALL gopt_new_logger_release(new_logger, gopt_env%force_env%root_section, para_env, project_name, & - cell_opt_run) - ! Update the virial - CALL virial_update(virial_avg, subsys, para_env) - ! Possibly take give back the potential energy - IF (PRESENT(f)) THEN - f = potential_energy - END IF - END IF - ! Possibly give back the gradients - IF (PRESENT(gradient)) THEN - CPASSERT(ANY(virial_avg%pv_total /= 0)) - ! Convert the average ptens - av_ptens(:, :) = virial_avg%pv_total(:, :)/cell%deth - IF (master == para_env%mepos) THEN ! we are on the master - CPASSERT(ASSOCIATED(gradient)) - IF (spgr%keep_space_group) THEN - CALL spgr_apply_rotations_stress(spgr, cell, av_ptens) - 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, & - keep_angles=gopt_env%cell_env%keep_angles, & - keep_symmetry=gopt_env%cell_env%keep_symmetry, & - pres_int=gopt_env%cell_env%pres_int, & - pres_constr=gopt_env%cell_env%pres_constr, & - constraint_id=gopt_env%cell_env%constraint_id) - END IF - ! some callers expect pres_int to be available on all ranks. Also, here master is not necessarily a single rank. - ! Assume at least master==0 - CALL para_env%bcast(gopt_env%cell_env%pres_int, 0) - IF (gopt_env%cell_env%constraint_id /= fix_none) & - CALL para_env%bcast(gopt_env%cell_env%pres_constr, 0) - END IF - END BLOCK - CASE DEFAULT - CPABORT("Invalid or not yet implemented type of cell optimization") - END SELECT + ! some callers expect pres_int to be available on all ranks. Also, here master is not necessarily a single rank. + ! Assume at least master==0 + CALL para_env%bcast(gopt_env%cell_env%pres_int, 0) + IF (gopt_env%cell_env%constraint_id /= fix_none) & + CALL para_env%bcast(gopt_env%cell_env%pres_constr, 0) + END IF + END BLOCK CASE (default_shellcore_method_id) idg = 0 DO ip = 1, particles%n_els diff --git a/src/motion/gopt_f_methods.F b/src/motion/gopt_f_methods.F index 25a8c9643d..65682a68ca 100644 --- a/src/motion/gopt_f_methods.F +++ b/src/motion/gopt_f_methods.F @@ -40,10 +40,7 @@ MODULE gopt_f_methods use_qmmmx USE gopt_f_types, ONLY: gopt_f_type USE gopt_param_types, ONLY: gopt_param_type - USE input_constants, ONLY: default_cell_direct_id, & - default_cell_geo_opt_id, & - default_cell_md_id, & - default_cell_method_id, & + USE input_constants, ONLY: default_cell_method_id, & default_minimization_method_id, & default_shellcore_method_id, & default_ts_method_id, & @@ -123,39 +120,24 @@ CONTAINS ALLOCATE (x0(3*nparticle)) CALL pack_subsys_particles(subsys=subsys, r=x0) CASE (default_cell_method_id) - SELECT CASE (gopt_env%cell_method_id) - CASE (default_cell_direct_id) - CALL force_env_get(gopt_env%force_env, subsys=subsys, cell=cell) - ! Store reference cell - gopt_env%h_ref = cell%hmat - ! before starting we handle the case of translating coordinates (QM/MM) - IF (gopt_env%force_env%in_use == use_qmmm) & - CALL apply_qmmm_translate(gopt_env%force_env%qmmm_env) - IF (gopt_env%force_env%in_use == use_qmmmx) & - CALL apply_qmmmx_translate(gopt_env%force_env%qmmmx_env) - nparticle = force_env_get_nparticle(gopt_env%force_env) - ALLOCATE (x0(3*nparticle + 6)) - CALL pack_subsys_particles(subsys=subsys, r=x0) - idg = 3*nparticle - DO i = 1, 3 - DO j = 1, i - idg = idg + 1 - x0(idg) = cell%hmat(j, i) - END DO + CALL force_env_get(gopt_env%force_env, subsys=subsys, cell=cell) + ! Store reference cell + gopt_env%h_ref = cell%hmat + ! before starting we handle the case of translating coordinates (QM/MM) + IF (gopt_env%force_env%in_use == use_qmmm) & + CALL apply_qmmm_translate(gopt_env%force_env%qmmm_env) + IF (gopt_env%force_env%in_use == use_qmmmx) & + CALL apply_qmmmx_translate(gopt_env%force_env%qmmmx_env) + nparticle = force_env_get_nparticle(gopt_env%force_env) + ALLOCATE (x0(3*nparticle + 6)) + CALL pack_subsys_particles(subsys=subsys, r=x0) + idg = 3*nparticle + DO i = 1, 3 + DO j = 1, i + idg = idg + 1 + x0(idg) = cell%hmat(j, i) END DO - CASE (default_cell_geo_opt_id, default_cell_md_id) - CALL force_env_get(gopt_env%force_env, cell=cell) - ALLOCATE (x0(6)) - idg = 0 - DO i = 1, 3 - DO j = 1, i - idg = idg + 1 - x0(idg) = cell%hmat(j, i) - END DO - END DO - CASE DEFAULT - CPABORT("Invalid or not yet implemented type of cell optimization") - END SELECT + END DO CASE DEFAULT CPABORT("Invalid or not yet implemented type of optimization") END SELECT @@ -1151,13 +1133,8 @@ CONTAINS CALL cell_copy(cell, cell_ref, tag="CELL_OPT_REF") ! Load the updated cell information - SELECT CASE (gopt_env%cell_method_id) - CASE (default_cell_direct_id) - idg = 3*nparticle - CALL init_cell(cell_ref, hmat=gopt_env%h_ref) - CASE (default_cell_geo_opt_id, default_cell_md_id) - idg = 0 - END SELECT + idg = 3*nparticle + CALL init_cell(cell_ref, hmat=gopt_env%h_ref) CPASSERT((SIZE(x) == idg + 6)) IF (update_forces) THEN @@ -1183,50 +1160,26 @@ CONTAINS CALL cp_subsys_set(subsys, cell=cell) ! Retrieve particle coordinates for the current cell - SELECT CASE (gopt_env%cell_method_id) - CASE (default_cell_direct_id) - idg = 1 - DO iatom = 1, natom - CALL real_to_scaled(s, x(idg:idg + 2), cell_ref) - shell_index = particles%els(iatom)%shell_index - IF (shell_index == 0) THEN - CALL scaled_to_real(particles%els(iatom)%r, s, cell) - ELSE - CALL scaled_to_real(core_particles%els(shell_index)%r, s, cell) - i = 3*(natom + shell_index - 1) + 1 - CALL real_to_scaled(s, x(i:i + 2), cell_ref) - CALL scaled_to_real(shell_particles%els(shell_index)%r, s, cell) - ! Update atomic position due to core and shell motion - mass = particles%els(iatom)%atomic_kind%mass - fc = core_particles%els(shell_index)%atomic_kind%shell%mass_core/mass - fs = shell_particles%els(shell_index)%atomic_kind%shell%mass_shell/mass - particles%els(iatom)%r(1:3) = fc*core_particles%els(shell_index)%r(1:3) + & - fs*shell_particles%els(shell_index)%r(1:3) - END IF - idg = idg + 3 - END DO - CASE (default_cell_geo_opt_id, default_cell_md_id) - DO iatom = 1, natom - shell_index = particles%els(iatom)%shell_index - IF (shell_index == 0) THEN - CALL real_to_scaled(s, particles%els(iatom)%r, cell_ref) - CALL scaled_to_real(particles%els(iatom)%r, s, cell) - ELSE - CALL real_to_scaled(s, core_particles%els(shell_index)%r, cell_ref) - CALL scaled_to_real(core_particles%els(shell_index)%r, s, cell) - i = 3*(natom + shell_index - 1) + 1 - CALL real_to_scaled(s, shell_particles%els(shell_index)%r, cell_ref) - CALL scaled_to_real(shell_particles%els(shell_index)%r, s, cell) - ! Update atomic position due to core and shell motion - mass = particles%els(iatom)%atomic_kind%mass - fc = core_particles%els(shell_index)%atomic_kind%shell%mass_core/mass - fs = shell_particles%els(shell_index)%atomic_kind%shell%mass_shell/mass - particles%els(iatom)%r(1:3) = fc*core_particles%els(shell_index)%r(1:3) + & - fs*shell_particles%els(shell_index)%r(1:3) - END IF - END DO - END SELECT - + idg = 1 + DO iatom = 1, natom + CALL real_to_scaled(s, x(idg:idg + 2), cell_ref) + shell_index = particles%els(iatom)%shell_index + IF (shell_index == 0) THEN + CALL scaled_to_real(particles%els(iatom)%r, s, cell) + ELSE + CALL scaled_to_real(core_particles%els(shell_index)%r, s, cell) + i = 3*(natom + shell_index - 1) + 1 + CALL real_to_scaled(s, x(i:i + 2), cell_ref) + CALL scaled_to_real(shell_particles%els(shell_index)%r, s, cell) + ! Update atomic position due to core and shell motion + mass = particles%els(iatom)%atomic_kind%mass + fc = core_particles%els(shell_index)%atomic_kind%shell%mass_core/mass + fs = shell_particles%els(shell_index)%atomic_kind%shell%mass_shell/mass + particles%els(iatom)%r(1:3) = fc*core_particles%els(shell_index)%r(1:3) + & + fs*shell_particles%els(shell_index)%r(1:3) + END IF + idg = idg + 3 + END DO END IF CALL cell_release(cell_ref) diff --git a/src/motion/gopt_f_types.F b/src/motion/gopt_f_types.F index 5b88f608d2..05134b396d 100644 --- a/src/motion/gopt_f_types.F +++ b/src/motion/gopt_f_types.F @@ -60,7 +60,9 @@ MODULE gopt_f_types TYPE gopt_f_type INTEGER :: ref_count = 0 INTEGER :: nfree = 0 - INTEGER :: type_id=default_cell_method_id, ts_method_id=0, cell_method_id=0, shellcore_method_id=0 + INTEGER :: type_id = default_cell_method_id + INTEGER :: ts_method_id = 0 + INTEGER :: shellcore_method_id = 0 LOGICAL :: dimer_rotation = .FALSE., do_line_search = .FALSE., eval_opt_geo = .FALSE. CHARACTER(LEN=default_string_length) :: label = "", tag = "" TYPE(force_env_type), POINTER :: force_env => NULL() @@ -165,7 +167,6 @@ CONTAINS gopt_env%nfree = 6 gopt_env%label = "CELL_OPT" gopt_env%tag = " CELL " - gopt_env%cell_method_id = gopt_param%cell_method_id ALLOCATE (gopt_env%cell_env) CALL cell_opt_env_create(gopt_env%cell_env, force_env, gopt_env%geo_section) CASE (default_shellcore_method_id) diff --git a/src/motion/gopt_param_types.F b/src/motion/gopt_param_types.F index 40f2162474..8170db6546 100644 --- a/src/motion/gopt_param_types.F +++ b/src/motion/gopt_param_types.F @@ -17,7 +17,6 @@ MODULE gopt_param_types default_cell_method_id,& default_cg_method_id,& default_lbfgs_method_id,& - default_minimization_method_id,& default_ts_method_id,& none_ts_method_id USE input_section_types, ONLY: section_vals_type,& @@ -56,7 +55,7 @@ MODULE gopt_param_types TYPE gopt_param_type LOGICAL :: Fletcher_Reeves = .FALSE. INTEGER :: method_id = default_cell_method_id, type_id = default_cell_method_id - INTEGER :: ts_method_id = 0, cell_method_id = 0, shellcore_method_id = 0 + INTEGER :: ts_method_id = 0, shellcore_method_id = 0 INTEGER :: max_f_per_iter = 0, max_iter = 0, max_h_rank = 0 INTEGER :: max_steep_steps = 0 REAL(KIND=dp) :: restart_limit = 0.0_dp @@ -124,15 +123,11 @@ CONTAINS l_val=gopt_param%cg_ls%grad_only) END SELECT - SELECT CASE (gopt_param%type_id) - CASE (default_minimization_method_id) - ! Do Nothing - gopt_param%ts_method_id = none_ts_method_id - CASE (default_ts_method_id) + IF (gopt_param%type_id == default_ts_method_id) THEN CALL section_vals_val_get(gopt_section, "TRANSITION_STATE%METHOD", i_val=gopt_param%ts_method_id) - CASE (default_cell_method_id) - CALL section_vals_val_get(gopt_section, "TYPE", i_val=gopt_param%cell_method_id) - END SELECT + ELSE + gopt_param%ts_method_id = none_ts_method_id + END IF END SUBROUTINE gopt_param_read diff --git a/src/motion/space_groups.F b/src/motion/space_groups.F index 9a6e20500f..5196d63da1 100644 --- a/src/motion/space_groups.F +++ b/src/motion/space_groups.F @@ -24,10 +24,7 @@ MODULE space_groups USE cp_subsys_types, ONLY: cp_subsys_get,& cp_subsys_type USE gopt_f_types, ONLY: gopt_f_type - USE input_constants, ONLY: default_cell_direct_id,& - default_cell_geo_opt_id,& - default_cell_md_id,& - default_cell_method_id,& + USE input_constants, ONLY: default_cell_method_id,& default_minimization_method_id,& default_ts_method_id USE input_section_types, ONLY: section_vals_type,& @@ -205,16 +202,7 @@ CONTAINS CASE (default_minimization_method_id, default_ts_method_id) CALL init_cell(spgr%cell_ref, hmat=cell%hmat) CASE (default_cell_method_id) - SELECT CASE (gopt_env%cell_method_id) - CASE (default_cell_direct_id) - CALL init_cell(spgr%cell_ref, hmat=gopt_env%h_ref) - CASE (default_cell_geo_opt_id) - CPABORT("SPACE_GROUP_SYMMETRY should not be invoked during the cell step.") - CASE (default_cell_md_id) - CPABORT("SPACE_GROUP_SYMMETRY is not compatible with md.") - CASE DEFAULT - CPABORT("SPACE_GROUP_SYMMETRY invoked with an unknown optimization method.") - END SELECT + CALL init_cell(spgr%cell_ref, hmat=gopt_env%h_ref) CASE DEFAULT CPABORT("SPACE_GROUP_SYMMETRY is not compatible with md.") END SELECT diff --git a/src/start/input_cp2k_motion.F b/src/start/input_cp2k_motion.F index 13fea8a074..2c4d3de062 100644 --- a/src/start/input_cp2k_motion.F +++ b/src/start/input_cp2k_motion.F @@ -28,8 +28,7 @@ MODULE input_cp2k_motion medium_print_level USE cp_units, ONLY: cp_unit_to_cp2k USE input_constants, ONLY: & - default_bfgs_method_id, default_cell_direct_id, default_cell_geo_opt_id, & - default_cell_md_id, default_cg_method_id, default_dimer_method_id, & + default_bfgs_method_id, default_cg_method_id, default_dimer_method_id, & default_lbfgs_method_id, default_minimization_method_id, default_ts_method_id, & do_mc_gemc_npt, do_mc_gemc_nvt, do_mc_traditional, do_mc_virial, fix_none, fix_x, fix_xy, & fix_xz, fix_y, fix_yz, fix_z, fmt_id_pdb, fmt_id_xyz, gaussian, helium_cell_shape_cube, & @@ -1027,20 +1026,11 @@ CONTAINS NULLIFY (keyword, print_key, subsection) CALL keyword_create( & - keyword, __LOCATION__, name="TYPE", & - description="Specify which kind of method to use for the optimization of the simulation cell", & - usage="TYPE (DIRECT_CELL_OPT|GEO_OPT|MD)", & + keyword, __LOCATION__, name="TYPE", removed=.TRUE., description="", & + deprecation_notice="The keyword MOTION/CELL_OPT/TYPE has been removed because "// & + "cell optimizations now always use DIRECT_CELL_OPT.", & enum_c_vals=s2a("DIRECT_CELL_OPT", "GEO_OPT", "MD"), & - enum_desc=s2a( & - "Performs a geometry and cell optimization at the same time. "// & - "The stress tensor is computed at every step", & - "Performs a geometry optimization between cell optimization steps. "// & - "The MOTION/GEO_OPT section must be defined. "// & - "The stress tensor is computed at the optimized geometry.", & - "Performs a molecular dynamics run for computing the stress tensor "// & - "used for the cell optimization. The MOTION/MD section must be defined."), & - enum_i_vals=[default_cell_direct_id, default_cell_geo_opt_id, default_cell_md_id], & - default_i_val=default_cell_direct_id) + enum_i_vals=[1, 2, 3], default_i_val=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/tests/Fist/regtest-12/Si_tersoff.inp b/tests/Fist/regtest-12/Si_tersoff.inp index 1afe0db734..28618707b4 100644 --- a/tests/Fist/regtest-12/Si_tersoff.inp +++ b/tests/Fist/regtest-12/Si_tersoff.inp @@ -12,7 +12,6 @@ OPTIMIZER CG RMS_DR 0.01 RMS_FORCE 0.001 - TYPE GEO_OPT &CG &LINE_SEARCH TYPE 2PNT diff --git a/tests/Fist/regtest-12/TEST_FILES.toml b/tests/Fist/regtest-12/TEST_FILES.toml index 483f2e864a..1d12a7c3d9 100644 --- a/tests/Fist/regtest-12/TEST_FILES.toml +++ b/tests/Fist/regtest-12/TEST_FILES.toml @@ -59,10 +59,9 @@ "nh3_fixd_y.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.546765909699E+00}] "nh3_fixd_z.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.558873806830E+00}] #Cell opt -"argon_opt_cell.inp" = [{matcher="M007", tol=2e-04, ref=-0.1961397953}] -"argon_opt_cell_ks.inp" = [{matcher="M007", tol=8e-05, ref=-0.19517552769999999}] -"argon_opt_cell_md.inp" = [{matcher="M007", tol=1.0E-14, ref=0.1617110873}] -"Si_tersoff.inp" = [{matcher="M007", tol=1.0E-14, ref=-4.9278652447}] +"argon_opt_cell.inp" = [{matcher="M007", tol=2e-04, ref=-0.1916266492}] +"argon_opt_cell_ks.inp" = [{matcher="M007", tol=8e-05, ref=-0.1707331928}] +"Si_tersoff.inp" = [{matcher="M007", tol=1.0E-14, ref=-4.9280645107}] #initial orthorombic cells under npt_f dynamics "nptf_ortho.inp" = [{matcher="M002", tol=4e-09, ref=-1.68009364663}] "nptf_ortho_screen.inp" = [{matcher="M002", tol=8e-09, ref=-1.68087079556}] diff --git a/tests/Fist/regtest-12/argon_opt_cell.inp b/tests/Fist/regtest-12/argon_opt_cell.inp index 58f2f98ece..503546678d 100644 --- a/tests/Fist/regtest-12/argon_opt_cell.inp +++ b/tests/Fist/regtest-12/argon_opt_cell.inp @@ -13,14 +13,6 @@ OPTIMIZER CG RMS_DR 0.01 RMS_FORCE 0.001 - TYPE GEO_OPT - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG &END CELL_OPT &GEO_OPT MAX_ITER 100 diff --git a/tests/Fist/regtest-12/argon_opt_cell_ks.inp b/tests/Fist/regtest-12/argon_opt_cell_ks.inp index 16f0605123..942093ade7 100644 --- a/tests/Fist/regtest-12/argon_opt_cell_ks.inp +++ b/tests/Fist/regtest-12/argon_opt_cell_ks.inp @@ -13,14 +13,6 @@ OPTIMIZER CG RMS_DR 0.01 RMS_FORCE 0.001 - TYPE GEO_OPT - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG &END CELL_OPT &GEO_OPT MAX_ITER 100 diff --git a/tests/Fist/regtest-12/argon_opt_cell_md.inp b/tests/Fist/regtest-12/argon_opt_cell_md.inp deleted file mode 100644 index 99a0b5a269..0000000000 --- a/tests/Fist/regtest-12/argon_opt_cell_md.inp +++ /dev/null @@ -1,150 +0,0 @@ -&GLOBAL - PROJECT argon_opt_cell_md - RUN_TYPE CELL_OPT -&END GLOBAL - -&MOTION - &CELL_OPT - EXTERNAL_PRESSURE [GPa] 1.0 - MAX_DR 0.02 - MAX_FORCE 0.002 - MAX_ITER 5 - OPTIMIZER CG - RMS_DR 0.01 - RMS_FORCE 0.001 - TYPE MD - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END CELL_OPT - &MD - ENSEMBLE NVT - STEPS 10 - TEMPERATURE 20.0 - TIMESTEP 1 - &THERMOSTAT - TYPE NOSE - &NOSE - &END NOSE - &END THERMOSTAT - &END MD -&END MOTION - -&FORCE_EVAL - METHOD FIST - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Ar - CHARGE 0.0 - &END CHARGE - &NONBONDED - &LENNARD-JONES - ATOMS Ar Ar - EPSILON 119.8 - RCUT 11.66 - SIGMA 3.405 - &END LENNARD-JONES - &END NONBONDED - &SPLINE - EMAX_ACCURACY 500.0 - EMAX_SPLINE 1000.0 - EPS_SPLINE 1.0E-9 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &PRINT - &FF_INFO - &END FF_INFO - &END PRINT - &END MM - &SUBSYS - &CELL - ABC 13.9057 12.9595 13.9676 - &END CELL - &COORD - Ar 0.0 0.0 0.0 - Ar 6.56554 0.0 0.0 - Ar 0.0 3.79061 0.0 - Ar 6.56554 3.79061 0.0 - Ar 0.0 7.58124 0.0 - Ar 6.56554 7.58124 0.0 - Ar 0.0 11.3719 0.0 - Ar 6.56554 11.3719 0.0 - Ar 0.0 0.0 9.28508 - Ar 6.56554 0.0 9.28508 - Ar 0.0 3.79061 9.28508 - Ar 6.56554 3.79061 9.28508 - Ar 0.0 7.58124 9.28508 - Ar 6.56554 7.58124 9.28508 - Ar 0.0 11.3719 9.28508 - Ar 6.56554 11.3719 9.28508 - Ar 3.28277 1.89531 0.0 - Ar 9.84831 1.89531 0.0 - Ar 3.28277 5.68592 0.0 - Ar 9.84831 5.68592 0.0 - Ar 3.28277 9.47654 0.0 - Ar 9.84831 9.47654 0.0 - Ar 3.28277 1.89531 9.28508 - Ar 9.84831 1.89531 9.28508 - Ar 3.28277 5.68592 9.28508 - Ar 9.84831 5.68592 9.28508 - Ar 3.28277 9.47654 9.28508 - Ar 9.84831 9.47654 9.28508 - Ar 2.18851 0.0 3.09502 - Ar 8.75404 0.0 3.09502 - Ar 2.18851 3.79061 3.09502 - Ar 8.75404 3.79061 3.09502 - Ar 2.18851 7.58124 3.09502 - Ar 8.75404 7.58124 3.09502 - Ar 2.18851 11.3719 3.09502 - Ar 8.75404 11.3719 3.09502 - Ar 2.18851 0.0 12.3801 - Ar 8.75404 0.0 12.3801 - Ar 2.18851 3.79061 12.3801 - Ar 8.75404 3.79061 12.3801 - Ar 2.18851 7.58124 12.3801 - Ar 8.75404 7.58124 12.3801 - Ar 2.18851 11.3719 12.3801 - Ar 8.75404 11.3719 12.3801 - Ar 5.47128 1.89531 3.09502 - Ar 12.0368 1.89531 3.09502 - Ar 5.47128 5.68592 3.09502 - Ar 12.0368 5.68592 3.09502 - Ar 5.47128 9.47654 3.09502 - Ar 12.0368 9.47654 3.09502 - Ar 5.47128 1.89531 12.3801 - Ar 12.0368 1.89531 12.3801 - Ar 5.47128 5.68592 12.3801 - Ar 12.0368 5.68592 12.3801 - Ar 5.47128 9.47654 12.3801 - Ar 12.0368 9.47654 12.3801 - Ar 1.09426 1.89531 6.19005 - Ar 7.65982 1.89531 6.19005 - Ar 1.09426 5.68592 6.19005 - Ar 7.65982 5.68592 6.19005 - Ar 1.09426 9.47654 6.19005 - Ar 7.65982 9.47654 6.19005 - Ar 4.37703 0.0 6.19005 - Ar 10.9426 0.0 6.19005 - Ar 4.37703 3.79061 6.19005 - Ar 10.9426 3.79061 6.19005 - Ar 4.37703 7.58124 6.19005 - Ar 10.9426 7.58124 6.19005 - Ar 4.37703 11.3719 6.19005 - Ar 10.9426 11.3719 6.19005 - &END COORD - &TOPOLOGY - CONNECTIVITY OFF - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL diff --git a/tests/Fist/regtest-13/Si_direct_cell_opt.inp b/tests/Fist/regtest-13/Si_direct_cell_opt.inp index c3fe2e73ee..358a39ab04 100644 --- a/tests/Fist/regtest-13/Si_direct_cell_opt.inp +++ b/tests/Fist/regtest-13/Si_direct_cell_opt.inp @@ -18,7 +18,6 @@ PRESSURE_TOLERANCE [bar] 10.0 RMS_DR 0.000003 RMS_FORCE 0.0000003 - TYPE direct_cell_opt &BFGS TRUST_RADIUS 0.1 USE_MODEL_HESSIAN no diff --git a/tests/Fist/regtest-13/Si_direct_cell_opt_sym.inp b/tests/Fist/regtest-13/Si_direct_cell_opt_sym.inp index 8255be9589..f4fce6ef99 100644 --- a/tests/Fist/regtest-13/Si_direct_cell_opt_sym.inp +++ b/tests/Fist/regtest-13/Si_direct_cell_opt_sym.inp @@ -18,7 +18,6 @@ PRESSURE_TOLERANCE [bar] 10.0 RMS_DR 0.000003 RMS_FORCE 0.0000003 - TYPE direct_cell_opt &BFGS TRUST_RADIUS 0.1 USE_MODEL_HESSIAN no diff --git a/tests/Fist/regtest-13/Si_geo_opt_cell_opt.inp b/tests/Fist/regtest-13/Si_geo_opt_cell_opt.inp deleted file mode 100644 index ad7ea356a1..0000000000 --- a/tests/Fist/regtest-13/Si_geo_opt_cell_opt.inp +++ /dev/null @@ -1,119 +0,0 @@ -&GLOBAL - PREFERRED_DIAG_LIBRARY ScaLAPACK - PRINT_LEVEL medium - PROJECT Si_direct_cell_opt - RUN_TYPE CELL_OPT -&END GLOBAL - -&MOTION - &CELL_OPT - CONSTRAINT none - EXTERNAL_PRESSURE [bar] 1.0 - KEEP_ANGLES no - KEEP_SYMMETRY no - MAX_DR 0.00001 - MAX_FORCE 0.000001 - MAX_ITER 400 - OPTIMIZER BFGS - PRESSURE_TOLERANCE [bar] 10.0 - RMS_DR 0.000003 - RMS_FORCE 0.0000003 - TYPE geo_opt - &BFGS - TRUST_RADIUS 0.1 - USE_MODEL_HESSIAN no - USE_RAT_FUN_OPT on - &RESTART on - &END RESTART - &END BFGS - &END CELL_OPT - &GEO_OPT - MAX_DR 0.00001 - MAX_FORCE 0.000001 - MAX_ITER 400 - OPTIMIZER BFGS - RMS_DR 0.000003 - RMS_FORCE 0.0000003 - &BFGS - TRUST_RADIUS 0.1 - USE_MODEL_HESSIAN no - USE_RAT_FUN_OPT on - &RESTART off - &END RESTART - &END BFGS - &END GEO_OPT - &PRINT - &CELL on - &END CELL - &RESTART on - BACKUP_COPIES 0 - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &END PRINT -&END MOTION - -&FORCE_EVAL - METHOD FIST - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &NONBONDED - &TERSOFF - A 1.8308E3 - ALPHA 0.00 - ATOMS Si Si - B 4.7118E2 - BETA 1.0999E-6 - BIGD 0.15 - BIGR 2.85 - C 1.0039E5 - D 1.6218E1 - H -5.9826E-1 - LAMBDA1 2.4799 - LAMBDA2 1.7322 - LAMBDA3 1.7322 - N 7.8734E-1 - RCUT 10.0 - &END TERSOFF - &END NONBONDED - &SPLINE - EPS_SPLINE 1.0E-8 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE none - &END EWALD - &END POISSON - &END MM - &PRINT - &STRESS_TENSOR - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 2.56 0.00 2.56 - B 0.00 2.55 2.55 - C 2.54 2.54 0.00 - MULTIPLE_UNIT_CELL 4 4 4 - PERIODIC XYZ - # SYMMETRY rhombohedral - &END CELL - &COORD - SCALED - Si 0 0 0 - Si 1/2 1/2 1/2 - &END COORD - &PRINT - &ATOMIC_COORDINATES - &END ATOMIC_COORDINATES - &CELL - &END CELL - &END PRINT - &TOPOLOGY - CONNECTIVITY OFF - MULTIPLE_UNIT_CELL 4 4 4 - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL diff --git a/tests/Fist/regtest-13/Si_nosym_hexagonal.inp b/tests/Fist/regtest-13/Si_nosym_hexagonal.inp index 5e495dd022..1f6da82bbc 100644 --- a/tests/Fist/regtest-13/Si_nosym_hexagonal.inp +++ b/tests/Fist/regtest-13/Si_nosym_hexagonal.inp @@ -94,7 +94,6 @@ PRESSURE_TOLERANCE [bar] 10.0 RMS_DR 0.000003 RMS_FORCE 0.0000003 - TYPE direct_cell_opt &BFGS TRUST_RADIUS 0.1 USE_MODEL_HESSIAN no diff --git a/tests/Fist/regtest-13/Si_nosym_hexagonal_abc.inp b/tests/Fist/regtest-13/Si_nosym_hexagonal_abc.inp index a3c3c3bfa7..cafb189050 100644 --- a/tests/Fist/regtest-13/Si_nosym_hexagonal_abc.inp +++ b/tests/Fist/regtest-13/Si_nosym_hexagonal_abc.inp @@ -18,7 +18,6 @@ PRESSURE_TOLERANCE [bar] 10.0 RMS_DR 0.000003 RMS_FORCE 0.0000003 - TYPE direct_cell_opt &BFGS TRUST_RADIUS 0.1 USE_MODEL_HESSIAN no diff --git a/tests/Fist/regtest-13/Si_sym_hexagonal_gamma_120.inp b/tests/Fist/regtest-13/Si_sym_hexagonal_gamma_120.inp index e1e5cce97e..6bc6f7c37f 100644 --- a/tests/Fist/regtest-13/Si_sym_hexagonal_gamma_120.inp +++ b/tests/Fist/regtest-13/Si_sym_hexagonal_gamma_120.inp @@ -86,7 +86,6 @@ PRESSURE_TOLERANCE [bar] 10.0 RMS_DR 0.000003 RMS_FORCE 0.0000003 - TYPE direct_cell_opt &BFGS TRUST_RADIUS 0.1 USE_MODEL_HESSIAN no diff --git a/tests/Fist/regtest-13/TEST_FILES.toml b/tests/Fist/regtest-13/TEST_FILES.toml index 68451a6f98..3a92c9c911 100644 --- a/tests/Fist/regtest-13/TEST_FILES.toml +++ b/tests/Fist/regtest-13/TEST_FILES.toml @@ -10,7 +10,6 @@ "Pt_1H2O_eam_tersoff.inp" = [{matcher="M011", tol=1.0E-14, ref=-0.323317211983553}] "Si_direct_cell_opt.inp" = [{matcher="M011", tol=1.0E-13, ref=-20.281318879181363}] "Si_direct_cell_opt_sym.inp" = [{matcher="M011", tol=1.0E-13, ref=-20.281318879182081}] -"Si_geo_opt_cell_opt.inp" = [{matcher="M011", tol=1.0E-13, ref=-20.281318879181441}] "Si_nosym_hexagonal_abc.inp" = [{matcher="M011", tol=1.0E-13, ref=-18.375043216682144}] "Si_nosym_hexagonal.inp" = [{matcher="M011", tol=1.0E-13, ref=-18.375043216690411}] "Si_sym_hexagonal_gamma_120.inp" = [{matcher="M011", tol=1.0E-13, ref=-18.375043216681973}] diff --git a/tests/Fist/regtest-7-2/UO2-Morelon-5x5x5-cell_opt.inp b/tests/Fist/regtest-7-2/UO2-Morelon-5x5x5-cell_opt.inp index 6f6db7b9f6..e75e1000a6 100644 --- a/tests/Fist/regtest-7-2/UO2-Morelon-5x5x5-cell_opt.inp +++ b/tests/Fist/regtest-7-2/UO2-Morelon-5x5x5-cell_opt.inp @@ -43,7 +43,6 @@ PRESSURE_TOLERANCE [bar] 2.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &CG &LINE_SEARCH TYPE 2PNT diff --git a/tests/Fist/regtest-opt/TEST_FILES.toml b/tests/Fist/regtest-opt/TEST_FILES.toml index e48e5f292e..ab67c96b8f 100644 --- a/tests/Fist/regtest-opt/TEST_FILES.toml +++ b/tests/Fist/regtest-opt/TEST_FILES.toml @@ -14,12 +14,6 @@ "cell_opt_direct_cg_2pnt.inp" = [{matcher="M011", tol=1.0E-14, ref=-35.644084205340675}] "cell_opt_direct_cg_gold.inp" = [{matcher="M011", tol=4e-10, ref=-35.644084195146633}] "cell_opt_direct_lbfgs.inp" = [{matcher="M011", tol=3.0E-11, ref=-35.644084204213243}] -# Cell optimisation -"cell_opt_bfgs_geo_opt_bfgs.inp" = [{matcher="M011", tol=1.0E-14, ref=-35.644084174653557}] -"cell_opt_bfgs_geo_opt_lbfgs.inp" = [{matcher="M011", tol=8e-10, ref=-35.644084152053679}] -"cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp" = [{matcher="M011", tol=1e-11, ref=-35.644084203937524}] -"cell_opt_cg_2pnt_geo_opt_lbfgs.inp" = [{matcher="M011", tol=2e-09, ref=-35.644084203808582}] -"cell_opt_lbfgs_geo_opt_lbfgs.inp" = [{matcher="M011", tol=4e-09, ref=-35.644084195558335}] # Geometry optimisation using core-shell models "cs_geo_opt_bfgs.inp" = [{matcher="M011", tol=1.0E-14, ref=-34.165775691654950}] "cs_geo_opt_cg_2pnt.inp" = [{matcher="M011", tol=2e-14, ref=-34.165775860241943}] @@ -31,12 +25,6 @@ "cs_cell_opt_direct_cg_2pnt.inp" = [{matcher="M011", tol=1.0E-14, ref=-34.187395869049013}] "cs_cell_opt_direct_cg_gold.inp" = [{matcher="M011", tol=5e-11, ref=-34.187395868578747}] "cs_cell_opt_direct_lbfgs.inp" = [{matcher="M011", tol=1.0E-14, ref=-34.18739586621215}] -# Cell optimisation using core-shell models -"cs_cell_opt_bfgs_geo_opt_bfgs.inp" = [{matcher="M011", tol=1.0E-14, ref=-34.187394923767854}] -"cs_cell_opt_bfgs_geo_opt_lbfgs.inp" = [{matcher="M011", tol=2e-08, ref=-34.187395701823966}] -"cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp" = [{matcher="M011", tol=2e-12, ref=-34.187395859433593}] -"cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp" = [{matcher="M011", tol=2e-09, ref=-34.187395863249009}] -"cs_cell_opt_lbfgs_geo_opt_lbfgs.inp" = [{matcher="M011", tol=4e-09, ref=-34.187395819688689}] # Test parsing of products "mc_cs_geo_opt_lbfgs.inp" = [{matcher="M011", tol=1e-08, ref=-136.663104867266583}] # Cell symmetry constraint diff --git a/tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp b/tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp deleted file mode 100644 index c31d498311..0000000000 --- a/tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp +++ /dev/null @@ -1,213 +0,0 @@ -&GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cell_opt_bfgs_geo_opt_bfgs - RUN_TYPE cell_opt - WALLTIME 600 -&END GLOBAL - -&MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER BFGS - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &BFGS - USE_MODEL_HESSIAN no - &END BFGS - &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL - &END PRINT - &END CELL_OPT - &GEO_OPT - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER BFGS - RMS_DR 0.0003 - RMS_FORCE 0.00003 - &BFGS - USE_MODEL_HESSIAN yes - &RESTART off - &END RESTART - &END BFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION - -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - A [eV] 11272.6 - ATOMS O O - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - A [eV] 1204.18 - ATOMS O Cr - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - A [eV] 0.0 - ATOMS Cr Cr - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - ALPHA [angstrom^-1] 0.35 - EWALD_TYPE spme - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON - &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO - &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp b/tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp deleted file mode 100644 index 77441861d1..0000000000 --- a/tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp +++ /dev/null @@ -1,212 +0,0 @@ -&GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cell_opt_bfgs_geo_opt_lbfgs - RUN_TYPE cell_opt - WALLTIME 600 -&END GLOBAL - -&MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER BFGS - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &BFGS - USE_MODEL_HESSIAN no - USE_RAT_FUN_OPT no - &END BFGS - &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL - &END PRINT - &END CELL_OPT - &GEO_OPT - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - RMS_DR 0.0003 - RMS_FORCE 0.00003 - &LBFGS - MAX_H_RANK 30 - &END LBFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION - -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - A [eV] 11272.6 - ATOMS O O - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - A [eV] 1204.18 - ATOMS O Cr - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - A [eV] 0.0 - ATOMS Cr Cr - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - ALPHA [angstrom^-1] 0.35 - EWALD_TYPE spme - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON - &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO - &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp b/tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp deleted file mode 100644 index 18372b4ff0..0000000000 --- a/tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp +++ /dev/null @@ -1,219 +0,0 @@ -&GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cell_opt_cg_2pnt_geo_opt_cg_2pnt - RUN_TYPE cell_opt - WALLTIME 600 -&END GLOBAL - -&MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER CG - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL - &END PRINT - &END CELL_OPT - &GEO_OPT - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER CG - RMS_DR 0.0003 - RMS_FORCE 0.00003 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION - -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - A [eV] 11272.6 - ATOMS O O - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - A [eV] 1204.18 - ATOMS O Cr - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - A [eV] 0.0 - ATOMS Cr Cr - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - ALPHA [angstrom^-1] 0.35 - EWALD_TYPE spme - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON - &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO - &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp b/tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp deleted file mode 100644 index b5a4f60f7e..0000000000 --- a/tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp +++ /dev/null @@ -1,215 +0,0 @@ -&GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cell_opt_cg_2pnt_geo_opt_lbfgs - RUN_TYPE cell_opt - WALLTIME 600 -&END GLOBAL - -&MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER CG - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL - &END PRINT - &END CELL_OPT - &GEO_OPT - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - RMS_DR 0.0003 - RMS_FORCE 0.00003 - &LBFGS - MAX_H_RANK 30 - &END LBFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION - -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - A [eV] 11272.6 - ATOMS O O - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - A [eV] 1204.18 - ATOMS O Cr - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - A [eV] 0.0 - ATOMS Cr Cr - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - ALPHA [angstrom^-1] 0.35 - EWALD_TYPE spme - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON - &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO - &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_opt_constraint_none.inp b/tests/Fist/regtest-opt/cell_opt_constraint_none.inp index b2036b2fe7..aa7c2e5625 100644 --- a/tests/Fist/regtest-opt/cell_opt_constraint_none.inp +++ b/tests/Fist/regtest-opt/cell_opt_constraint_none.inp @@ -26,7 +26,6 @@ PRESSURE_TOLERANCE [bar] 1.0E6 # Disable this convergence check RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &END CELL_OPT &PRINT &CELL on diff --git a/tests/Fist/regtest-opt/cell_opt_constraint_xy.inp b/tests/Fist/regtest-opt/cell_opt_constraint_xy.inp index adf4db26b6..9d116e4366 100644 --- a/tests/Fist/regtest-opt/cell_opt_constraint_xy.inp +++ b/tests/Fist/regtest-opt/cell_opt_constraint_xy.inp @@ -26,7 +26,6 @@ PRESSURE_TOLERANCE [bar] 1.0E1 # Disable this convergence check RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &END CELL_OPT &PRINT &CELL on diff --git a/tests/Fist/regtest-opt/cell_opt_constraint_z.inp b/tests/Fist/regtest-opt/cell_opt_constraint_z.inp index e8ee2619a4..11b881192b 100644 --- a/tests/Fist/regtest-opt/cell_opt_constraint_z.inp +++ b/tests/Fist/regtest-opt/cell_opt_constraint_z.inp @@ -26,7 +26,6 @@ PRESSURE_TOLERANCE [bar] 1.0E1 # Disable this convergence check RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &LBFGS TRUST_RADIUS [Angstrom] 0.1 &END LBFGS diff --git a/tests/Fist/regtest-opt/cell_opt_direct_bfgs.inp b/tests/Fist/regtest-opt/cell_opt_direct_bfgs.inp index 89855d564a..b411d69a1b 100644 --- a/tests/Fist/regtest-opt/cell_opt_direct_bfgs.inp +++ b/tests/Fist/regtest-opt/cell_opt_direct_bfgs.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 1.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &BFGS USE_MODEL_HESSIAN no &END BFGS diff --git a/tests/Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp b/tests/Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp index 8b36d13a89..16892cd2ae 100644 --- a/tests/Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp +++ b/tests/Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 1.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &CG &LINE_SEARCH TYPE 2pnt diff --git a/tests/Fist/regtest-opt/cell_opt_direct_cg_gold.inp b/tests/Fist/regtest-opt/cell_opt_direct_cg_gold.inp index 87b16f7200..c381a8343e 100644 --- a/tests/Fist/regtest-opt/cell_opt_direct_cg_gold.inp +++ b/tests/Fist/regtest-opt/cell_opt_direct_cg_gold.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 1.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &CG &LINE_SEARCH TYPE gold diff --git a/tests/Fist/regtest-opt/cell_opt_direct_lbfgs.inp b/tests/Fist/regtest-opt/cell_opt_direct_lbfgs.inp index 6429701d90..46fce242b6 100644 --- a/tests/Fist/regtest-opt/cell_opt_direct_lbfgs.inp +++ b/tests/Fist/regtest-opt/cell_opt_direct_lbfgs.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 1.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &LBFGS MAX_H_RANK 30 &END LBFGS diff --git a/tests/Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp b/tests/Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp deleted file mode 100644 index 5fe6b9a98b..0000000000 --- a/tests/Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp +++ /dev/null @@ -1,211 +0,0 @@ -&GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cell_opt_lbfgs_geo_opt_lbfgs - RUN_TYPE cell_opt - WALLTIME 600 -&END GLOBAL - -&MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &LBFGS - MAX_H_RANK 30 - &END LBFGS - &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL - &END PRINT - &END CELL_OPT - &GEO_OPT - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - RMS_DR 0.0003 - RMS_FORCE 0.00003 - &LBFGS - MAX_H_RANK 30 - &END LBFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION - -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &CHARGE - ATOM O - CHARGE -2.0 - &END CHARGE - &NONBONDED - &BUCK4RANGES - A [eV] 11272.6 - ATOMS O O - B [angstrom^-1] 1/0.1363 - C [eV*angstrom^6] 134.0 - R1 [angstrom] 1.2 - R2 [angstrom] 2.1 - R3 [angstrom] 2.6 - RCUT [angstrom] 10.4 - &END BUCK4RANGES - &WILLIAMS - A [eV] 1204.18 - ATOMS O Cr - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - A [eV] 0.0 - ATOMS Cr Cr - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - ALPHA [angstrom^-1] 0.35 - EWALD_TYPE spme - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON - &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO - &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cell_sym_cubic.inp b/tests/Fist/regtest-opt/cell_sym_cubic.inp index 517a084994..f5a748a76d 100644 --- a/tests/Fist/regtest-opt/cell_sym_cubic.inp +++ b/tests/Fist/regtest-opt/cell_sym_cubic.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 100.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &END CELL_OPT &PRINT &CELL on diff --git a/tests/Fist/regtest-opt/cell_sym_hexagonal.inp b/tests/Fist/regtest-opt/cell_sym_hexagonal.inp index c86bca2b30..bb53beace4 100644 --- a/tests/Fist/regtest-opt/cell_sym_hexagonal.inp +++ b/tests/Fist/regtest-opt/cell_sym_hexagonal.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 100.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &END CELL_OPT &PRINT &CELL on diff --git a/tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_120.inp b/tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_120.inp index 95690737e0..3b06f8c272 100644 --- a/tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_120.inp +++ b/tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_120.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 100.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &END CELL_OPT &PRINT &CELL on diff --git a/tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_60.inp b/tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_60.inp index 0185fab4da..f39558d615 100644 --- a/tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_60.inp +++ b/tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_60.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 100.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &END CELL_OPT &PRINT &CELL on diff --git a/tests/Fist/regtest-opt/cell_sym_monoclinic.inp b/tests/Fist/regtest-opt/cell_sym_monoclinic.inp index c79b14426b..7b02a980a8 100644 --- a/tests/Fist/regtest-opt/cell_sym_monoclinic.inp +++ b/tests/Fist/regtest-opt/cell_sym_monoclinic.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 100.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &END CELL_OPT &PRINT &CELL on diff --git a/tests/Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp b/tests/Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp index 95d268dc0d..9a10cb8b1c 100644 --- a/tests/Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp +++ b/tests/Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 100.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &END CELL_OPT &PRINT &CELL on diff --git a/tests/Fist/regtest-opt/cell_sym_none.inp b/tests/Fist/regtest-opt/cell_sym_none.inp index e078991e8a..99fd602801 100644 --- a/tests/Fist/regtest-opt/cell_sym_none.inp +++ b/tests/Fist/regtest-opt/cell_sym_none.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 100.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &END CELL_OPT &PRINT &CELL on diff --git a/tests/Fist/regtest-opt/cell_sym_orthorhombic.inp b/tests/Fist/regtest-opt/cell_sym_orthorhombic.inp index 237915108c..96b4b4696a 100644 --- a/tests/Fist/regtest-opt/cell_sym_orthorhombic.inp +++ b/tests/Fist/regtest-opt/cell_sym_orthorhombic.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 100.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &END CELL_OPT &PRINT &CELL on diff --git a/tests/Fist/regtest-opt/cell_sym_rhombohedral.inp b/tests/Fist/regtest-opt/cell_sym_rhombohedral.inp index 0305f0de6b..4162c87c13 100644 --- a/tests/Fist/regtest-opt/cell_sym_rhombohedral.inp +++ b/tests/Fist/regtest-opt/cell_sym_rhombohedral.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 100.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &END CELL_OPT &PRINT &CELL on diff --git a/tests/Fist/regtest-opt/cell_sym_tetragonal.inp b/tests/Fist/regtest-opt/cell_sym_tetragonal.inp index 0926c1c788..b7454c0751 100644 --- a/tests/Fist/regtest-opt/cell_sym_tetragonal.inp +++ b/tests/Fist/regtest-opt/cell_sym_tetragonal.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 100.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &END CELL_OPT &PRINT &CELL on diff --git a/tests/Fist/regtest-opt/cell_sym_tetragonal_ab.inp b/tests/Fist/regtest-opt/cell_sym_tetragonal_ab.inp index 6ae44959db..445f26af8a 100644 --- a/tests/Fist/regtest-opt/cell_sym_tetragonal_ab.inp +++ b/tests/Fist/regtest-opt/cell_sym_tetragonal_ab.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 100.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &END CELL_OPT &PRINT &CELL on diff --git a/tests/Fist/regtest-opt/cell_sym_tetragonal_ac.inp b/tests/Fist/regtest-opt/cell_sym_tetragonal_ac.inp index d46361b0c7..f08f37062a 100644 --- a/tests/Fist/regtest-opt/cell_sym_tetragonal_ac.inp +++ b/tests/Fist/regtest-opt/cell_sym_tetragonal_ac.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 100.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &END CELL_OPT &PRINT &CELL on diff --git a/tests/Fist/regtest-opt/cell_sym_tetragonal_bc.inp b/tests/Fist/regtest-opt/cell_sym_tetragonal_bc.inp index 01853ec19a..936e5db7be 100644 --- a/tests/Fist/regtest-opt/cell_sym_tetragonal_bc.inp +++ b/tests/Fist/regtest-opt/cell_sym_tetragonal_bc.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 100.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &END CELL_OPT &PRINT &CELL on diff --git a/tests/Fist/regtest-opt/cell_sym_triclinic.inp b/tests/Fist/regtest-opt/cell_sym_triclinic.inp index 9d5dff7573..089836ebb0 100644 --- a/tests/Fist/regtest-opt/cell_sym_triclinic.inp +++ b/tests/Fist/regtest-opt/cell_sym_triclinic.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 100.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &END CELL_OPT &PRINT &CELL on diff --git a/tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp b/tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp deleted file mode 100644 index 1a6557c126..0000000000 --- a/tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp +++ /dev/null @@ -1,213 +0,0 @@ -&GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_cell_opt_bfgs_geo_opt_bfgs - RUN_TYPE cell_opt - WALLTIME 600 -&END GLOBAL - -&MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER BFGS - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &BFGS - USE_MODEL_HESSIAN no - &END BFGS - &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL - &END PRINT - &END CELL_OPT - &GEO_OPT - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER BFGS - RMS_DR 0.0003 - RMS_FORCE 0.00003 - &BFGS - USE_MODEL_HESSIAN no - &RESTART off - &END RESTART - &END BFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION - -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &NONBONDED - &WILLIAMS - A [eV] 9547.96 - ATOMS O O - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - A [eV] 1204.18 - ATOMS O Cr - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - A [eV] 0.0 - ATOMS Cr Cr - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SHELL O - CORE_CHARGE +0.08 - MASS_FRACTION 0.1 - MAX_DISTANCE [angstrom] 0.5 - SHELL_CHARGE -2.08 - SPRING [eV*angstrom^-2] 6.3 - &END SHELL - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - ALPHA [angstrom^-1] 0.35 - EWALD_TYPE spme - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON - &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO - &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp b/tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp deleted file mode 100644 index bca9ac09d5..0000000000 --- a/tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp +++ /dev/null @@ -1,212 +0,0 @@ -&GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_cell_opt_bfgs_geo_opt_lbfgs - RUN_TYPE cell_opt - WALLTIME 600 -&END GLOBAL - -&MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER BFGS - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &BFGS - USE_MODEL_HESSIAN no - USE_RAT_FUN_OPT no - &END BFGS - &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL - &END PRINT - &END CELL_OPT - &GEO_OPT - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - RMS_DR 0.0003 - RMS_FORCE 0.00003 - &LBFGS - MAX_H_RANK 30 - &END LBFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION - -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &NONBONDED - &WILLIAMS - A [eV] 9547.96 - ATOMS O O - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - A [eV] 1204.18 - ATOMS O Cr - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - A [eV] 0.0 - ATOMS Cr Cr - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SHELL O - CORE_CHARGE +0.08 - MASS_FRACTION 0.1 - MAX_DISTANCE [angstrom] 0.5 - SHELL_CHARGE -2.08 - SPRING [eV*angstrom^-2] 6.3 - &END SHELL - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - ALPHA [angstrom^-1] 0.35 - EWALD_TYPE spme - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON - &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO - &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp b/tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp deleted file mode 100644 index 044df6879b..0000000000 --- a/tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp +++ /dev/null @@ -1,219 +0,0 @@ -&GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt - RUN_TYPE cell_opt - WALLTIME 600 -&END GLOBAL - -&MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER CG - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &CG - &LINE_SEARCH - TYPE 2pnt - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL - &END PRINT - &END CELL_OPT - &GEO_OPT - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER CG - RMS_DR 0.0003 - RMS_FORCE 0.00003 - &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION - -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &NONBONDED - &WILLIAMS - A [eV] 9547.96 - ATOMS O O - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - A [eV] 1204.18 - ATOMS O Cr - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - A [eV] 0.0 - ATOMS Cr Cr - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SHELL O - CORE_CHARGE +0.08 - MASS_FRACTION 0.1 - MAX_DISTANCE [angstrom] 0.5 - SHELL_CHARGE -2.08 - SPRING [eV*angstrom^-2] 6.3 - &END SHELL - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - ALPHA [angstrom^-1] 0.35 - EWALD_TYPE spme - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON - &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO - &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp b/tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp deleted file mode 100644 index 0bdabb7c49..0000000000 --- a/tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp +++ /dev/null @@ -1,215 +0,0 @@ -&GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_cell_opt_cg_2pnt_geo_opt_lbfgs - RUN_TYPE cell_opt - WALLTIME 600 -&END GLOBAL - -&MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER CG - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &CG - &LINE_SEARCH - TYPE 2pnt - &2PNT - &END 2PNT - &END LINE_SEARCH - &END CG - &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL - &END PRINT - &END CELL_OPT - &GEO_OPT - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - RMS_DR 0.0003 - RMS_FORCE 0.00003 - &LBFGS - MAX_H_RANK 30 - &END LBFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION - -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &NONBONDED - &WILLIAMS - A [eV] 9547.96 - ATOMS O O - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - A [eV] 1204.18 - ATOMS O Cr - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - A [eV] 0.0 - ATOMS Cr Cr - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SHELL O - CORE_CHARGE +0.08 - MASS_FRACTION 0.1 - MAX_DISTANCE [angstrom] 0.5 - SHELL_CHARGE -2.08 - SPRING [eV*angstrom^-2] 6.3 - &END SHELL - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - ALPHA [angstrom^-1] 0.35 - EWALD_TYPE spme - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON - &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO - &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL diff --git a/tests/Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp b/tests/Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp index b98b13fa12..1139885663 100644 --- a/tests/Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp +++ b/tests/Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 1.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &BFGS USE_MODEL_HESSIAN no &END BFGS diff --git a/tests/Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp b/tests/Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp index bfd2db96a8..5539f54828 100644 --- a/tests/Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp +++ b/tests/Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 1.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &CG &LINE_SEARCH TYPE 2pnt diff --git a/tests/Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp b/tests/Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp index 4450c338f9..bb81e4fa95 100644 --- a/tests/Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp +++ b/tests/Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 1.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &CG &LINE_SEARCH TYPE gold diff --git a/tests/Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp b/tests/Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp index 1e5512bff1..a42fdcf097 100644 --- a/tests/Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp +++ b/tests/Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp @@ -17,7 +17,6 @@ PRESSURE_TOLERANCE [bar] 1.0 RMS_DR 0.0003 RMS_FORCE 0.00003 - TYPE direct_cell_opt &LBFGS MAX_H_RANK 30 &END LBFGS diff --git a/tests/Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp b/tests/Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp deleted file mode 100644 index 686d1b34ce..0000000000 --- a/tests/Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp +++ /dev/null @@ -1,211 +0,0 @@ -&GLOBAL - FLUSH_SHOULD_FLUSH - PRINT_LEVEL low - PROJECT cs_cell_opt_lbfgs_geo_opt_lbfgs - RUN_TYPE cell_opt - WALLTIME 600 -&END GLOBAL - -&MOTION - &CELL_OPT - EXTERNAL_PRESSURE [bar] 0.0 - KEEP_ANGLES no - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - PRESSURE_TOLERANCE [bar] 1.0 - RMS_DR 0.0003 - RMS_FORCE 0.00003 - TYPE geo_opt - &LBFGS - MAX_H_RANK 30 - &END LBFGS - &PRINT - &CELL - &EACH - GEO_OPT 1 - MD 1 - &END EACH - &END CELL - &END PRINT - &END CELL_OPT - &GEO_OPT - MAX_DR 0.001 - MAX_FORCE 0.0001 - MAX_ITER 200 - OPTIMIZER LBFGS - RMS_DR 0.0003 - RMS_FORCE 0.00003 - &LBFGS - MAX_H_RANK 30 - &END LBFGS - &END GEO_OPT - &PRINT - &CELL off - &EACH - MD 1 - &END EACH - &END CELL - &RESTART off - ADD_LAST NUMERIC - BACKUP_COPIES 0 - &EACH - MD 10 - &END EACH - &END RESTART - &RESTART_HISTORY off - &END RESTART_HISTORY - &STRESS - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END STRESS - &TRAJECTORY - &EACH - GEO_OPT 0 - MD 1 - &END EACH - &END TRAJECTORY - &VELOCITIES off - &EACH - MD 1 - &END EACH - &END VELOCITIES - &END PRINT -&END MOTION - -&FORCE_EVAL - METHOD Fist - STRESS_TENSOR ANALYTICAL - &MM - &FORCEFIELD - &CHARGE - ATOM Cr - CHARGE +3.0 - &END CHARGE - &NONBONDED - &WILLIAMS - A [eV] 9547.96 - ATOMS O O - B [angstrom^-1] 1/0.21916 - C [eV*angstrom^6] 32.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - A [eV] 1204.18 - ATOMS O Cr - B [angstrom^-1] 1/0.3165 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &WILLIAMS - A [eV] 0.0 - ATOMS Cr Cr - B [angstrom^-1] 0.0 - C [eV*angstrom^6] 0.0 - RCUT [angstrom] 10.4 - &END WILLIAMS - &END NONBONDED - &SHELL O - CORE_CHARGE +0.08 - MASS_FRACTION 0.1 - MAX_DISTANCE [angstrom] 0.5 - SHELL_CHARGE -2.08 - SPRING [eV*angstrom^-2] 6.3 - &END SHELL - &SPLINE - EMAX_ACCURACY [hartree] 0.02 - EMAX_SPLINE [hartree] 1.0E4 - EPS_SPLINE [hartree] 1.0E-7 - R0_NB [angstrom] 0.1 - &END SPLINE - &END FORCEFIELD - &POISSON - &EWALD - ALPHA [angstrom^-1] 0.35 - EWALD_TYPE spme - GMAX 32 32 32 - &RS_GRID - DISTRIBUTION_TYPE automatic - &END RS_GRID - &END EWALD - &END POISSON - &PRINT - &FF_INFO OFF - SPLINE_DATA - SPLINE_INFO - &END FF_INFO - &END PRINT - &END MM - &PRINT - &FORCES off - &END FORCES - &GRID_INFORMATION - &END GRID_INFORMATION - &PROGRAM_RUN_INFO - &EACH - GEO_OPT 1 - &END EACH - &END PROGRAM_RUN_INFO - &STRESS_TENSOR - &EACH - GEO_OPT 1 - &END EACH - &END STRESS_TENSOR - &END PRINT - &SUBSYS - &CELL - A 4.95100000 0.00000000 0.00000000 - B 2.47550000 4.28769177 0.00000000 - C 0.00000000 0.00000000 13.56560000 - &END CELL - &COORD - SCALED - Cr 0.000000 0.000000 0.152340 Cr2O3 1 - Cr 0.000000 0.000000 0.347660 Cr2O3 1 - Cr 0.000000 0.000000 0.652340 Cr2O3 1 - Cr 0.000000 0.000000 0.847660 Cr2O3 1 - Cr 0.333333 0.333333 0.014327 Cr2O3 1 - Cr 0.333333 0.333333 0.319007 Cr2O3 1 - Cr 0.333333 0.333333 0.514327 Cr2O3 1 - Cr 0.333333 0.333333 0.819007 Cr2O3 1 - Cr 0.666667 0.666667 0.180993 Cr2O3 1 - Cr 0.666667 0.666667 0.485673 Cr2O3 1 - Cr 0.666667 0.666667 0.680993 Cr2O3 1 - Cr 0.666667 0.666667 0.985673 Cr2O3 1 - O 0.305100 0.000000 0.083333 Cr2O3 1 - O 0.000000 0.694900 0.083333 Cr2O3 1 - O 0.694900 0.305100 0.083333 Cr2O3 1 - O 0.000000 0.305100 0.250000 Cr2O3 1 - O 0.694900 0.000000 0.250000 Cr2O3 1 - O 0.305100 0.694900 0.250000 Cr2O3 1 - O 0.305100 0.000000 0.416667 Cr2O3 1 - O 0.000000 0.694900 0.416667 Cr2O3 1 - O 0.694900 0.305100 0.416667 Cr2O3 1 - O 0.000000 0.305100 0.583333 Cr2O3 1 - O 0.694900 0.000000 0.583333 Cr2O3 1 - O 0.305100 0.694900 0.583333 Cr2O3 1 - O 0.305100 0.000000 0.750000 Cr2O3 1 - O 0.000000 0.694900 0.750000 Cr2O3 1 - O 0.694900 0.305100 0.750000 Cr2O3 1 - O 0.000000 0.305100 0.916667 Cr2O3 1 - O 0.694900 0.000000 0.916667 Cr2O3 1 - O 0.305100 0.694900 0.916667 Cr2O3 1 - &END COORD - &PRINT - &CELL - &END CELL - &KINDS - &END KINDS - &MOLECULES OFF - &END MOLECULES - &SYMMETRY - &END SYMMETRY - &END PRINT - &TOPOLOGY - CONNECTIVITY off - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp index 7062981b3c..54fc28f073 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp @@ -14,7 +14,6 @@ OPTIMIZER CG RMS_DR 0.01 RMS_FORCE 0.0001 - TYPE GEO_OPT &CG &LINE_SEARCH TYPE 2PNT diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp index 3992f30a03..d36cfeffc8 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp @@ -14,7 +14,6 @@ OPTIMIZER CG RMS_DR 0.01 RMS_FORCE 0.0001 - TYPE GEO_OPT &CG &LINE_SEARCH TYPE 2PNT diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp index 64e236064c..1612ce2144 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp @@ -14,7 +14,6 @@ OPTIMIZER CG RMS_DR 0.01 RMS_FORCE 0.0001 - TYPE GEO_OPT &CG &LINE_SEARCH TYPE 2PNT diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon07.inp b/tests/QS/regtest-dft-vdw-corr-3/argon07.inp index 02f593c8d9..70980f35d7 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon07.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon07.inp @@ -13,7 +13,6 @@ OPTIMIZER CG RMS_DR 0.0015 RMS_FORCE 0.0003 - TYPE DIRECT_CELL_OPT &CG &LINE_SEARCH TYPE 2PNT diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon08.inp b/tests/QS/regtest-dft-vdw-corr-3/argon08.inp index 7e4fc639f2..646bc8ec8e 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon08.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon08.inp @@ -13,7 +13,6 @@ OPTIMIZER CG RMS_DR 0.0015 RMS_FORCE 0.0003 - TYPE DIRECT_CELL_OPT &CG &LINE_SEARCH TYPE 2PNT diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon11.inp b/tests/QS/regtest-dft-vdw-corr-3/argon11.inp index 30ac69419a..ab14f05379 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon11.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon11.inp @@ -13,7 +13,6 @@ OPTIMIZER CG RMS_DR 0.0015 RMS_FORCE 0.0003 - TYPE DIRECT_CELL_OPT &CG &LINE_SEARCH TYPE 2PNT diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon12.inp b/tests/QS/regtest-dft-vdw-corr-3/argon12.inp index a7ae4dc4a7..8b0a1e1aec 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon12.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon12.inp @@ -13,7 +13,6 @@ OPTIMIZER CG RMS_DR 0.0015 RMS_FORCE 0.0003 - TYPE DIRECT_CELL_OPT &CG &LINE_SEARCH TYPE 2PNT diff --git a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp index 540a19f4fc..bcad868c67 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp @@ -14,7 +14,6 @@ OPTIMIZER CG RMS_DR 0.01 RMS_FORCE 0.0001 - TYPE GEO_OPT &CG &LINE_SEARCH TYPE 2PNT diff --git a/tests/QS/regtest-gpw-4/cell-1.inp b/tests/QS/regtest-gpw-4/cell-1.inp index a971cd61eb..a3e519b36f 100644 --- a/tests/QS/regtest-gpw-4/cell-1.inp +++ b/tests/QS/regtest-gpw-4/cell-1.inp @@ -14,7 +14,6 @@ OPTIMIZER CG RMS_DR 0.01 RMS_FORCE 0.001 - TYPE GEO_OPT &CG &LINE_SEARCH TYPE 2PNT diff --git a/tests/QS/regtest-gpw-4/cell-2.inp b/tests/QS/regtest-gpw-4/cell-2.inp index 74e6d8bb04..8cccc875a0 100644 --- a/tests/QS/regtest-gpw-4/cell-2.inp +++ b/tests/QS/regtest-gpw-4/cell-2.inp @@ -19,7 +19,6 @@ OPTIMIZER CG RMS_DR 0.01 RMS_FORCE 0.001 - TYPE GEO_OPT &CG &LINE_SEARCH TYPE 2PNT diff --git a/tests/QS/regtest-kp-1-spg/c_cell_opt_kpsym_guard.inp b/tests/QS/regtest-kp-1-spg/c_cell_opt_kpsym_guard.inp index c8010d23b0..cceecfe593 100644 --- a/tests/QS/regtest-kp-1-spg/c_cell_opt_kpsym_guard.inp +++ b/tests/QS/regtest-kp-1-spg/c_cell_opt_kpsym_guard.inp @@ -9,7 +9,6 @@ KEEP_SPACE_GROUP F KEEP_SYMMETRY F MAX_ITER 1 - TYPE DIRECT_CELL_OPT &END CELL_OPT &END MOTION diff --git a/tests/QS/regtest-spgr-id/argon.inp b/tests/QS/regtest-spgr-id/argon.inp index ef161ea2c5..e2bbcdce98 100644 --- a/tests/QS/regtest-spgr-id/argon.inp +++ b/tests/QS/regtest-spgr-id/argon.inp @@ -11,7 +11,6 @@ MAX_ITER 10 OPTIMIZER BFGS SHOW_SPACE_GROUP T - TYPE DIRECT_CELL_OPT &END CELL_OPT &GEO_OPT MINIMIZER BFGS diff --git a/tests/QS/regtest-spgr-id/quartz.inp b/tests/QS/regtest-spgr-id/quartz.inp index 64ff94305c..33a262c6ad 100644 --- a/tests/QS/regtest-spgr-id/quartz.inp +++ b/tests/QS/regtest-spgr-id/quartz.inp @@ -11,7 +11,6 @@ MAX_ITER 4 OPTIMIZER CG SHOW_SPACE_GROUP T - TYPE DIRECT_CELL_OPT &END CELL_OPT &GEO_OPT OPTIMIZER CG