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Motion: Remove &CELL_OPT/TYPE keyword (#5257)

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Ole Schütt 2026-05-21 17:31:40 +02:00 • committed by GitHub
parent 1581497297
commit 61e2520981
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GPG key ID: B5690EEEBB952194
70 changed files with 115 additions and 2807 deletions
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4
src/input_constants.F
View file

@ -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, &

22
src/motion/cg_optimizer.F
View file

@ -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

223
src/motion/gopt_f77_methods.F
View file

@ -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

127
src/motion/gopt_f_methods.F
View file

@ -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)

5
src/motion/gopt_f_types.F
View file

@ -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)

15
src/motion/gopt_param_types.F
View file

@ -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

16
src/motion/space_groups.F
View file

@ -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

20
src/start/input_cp2k_motion.F
View file

@ -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)

1
tests/Fist/regtest-12/Si_tersoff.inp
View file

@ -12,7 +12,6 @@
OPTIMIZER CG
RMS_DR 0.01
RMS_FORCE 0.001
TYPE GEO_OPT
&CG
&LINE_SEARCH
TYPE 2PNT

7
tests/Fist/regtest-12/TEST_FILES.toml
View file

@ -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}]

8
tests/Fist/regtest-12/argon_opt_cell.inp
View file

@ -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

8
tests/Fist/regtest-12/argon_opt_cell_ks.inp
View file

@ -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

150
tests/Fist/regtest-12/argon_opt_cell_md.inp
View file

@ -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

1
tests/Fist/regtest-13/Si_direct_cell_opt.inp
View file

@ -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

1
tests/Fist/regtest-13/Si_direct_cell_opt_sym.inp
View file

@ -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

119
tests/Fist/regtest-13/Si_geo_opt_cell_opt.inp
View file

@ -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

1
tests/Fist/regtest-13/Si_nosym_hexagonal.inp
View file

@ -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

1
tests/Fist/regtest-13/Si_nosym_hexagonal_abc.inp
View file

@ -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

1
tests/Fist/regtest-13/Si_sym_hexagonal_gamma_120.inp
View file

@ -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

1
tests/Fist/regtest-13/TEST_FILES.toml
View file

@ -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}]

1
tests/Fist/regtest-7-2/UO2-Morelon-5x5x5-cell_opt.inp
View file

@ -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

12
tests/Fist/regtest-opt/TEST_FILES.toml
View file

@ -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

213
tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp
View file

@ -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

212
tests/Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp
View file

@ -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

219
tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
View file

@ -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

215
tests/Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_opt_constraint_none.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_opt_constraint_xy.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_opt_constraint_z.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_opt_direct_bfgs.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_opt_direct_cg_gold.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_opt_direct_lbfgs.inp
View file

@ -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

211
tests/Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_sym_cubic.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_sym_hexagonal.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_120.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_sym_hexagonal_gamma_60.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_sym_monoclinic.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_sym_none.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_sym_orthorhombic.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_sym_rhombohedral.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_sym_tetragonal.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_sym_tetragonal_ab.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_sym_tetragonal_ac.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_sym_tetragonal_bc.inp
View file

@ -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

1
tests/Fist/regtest-opt/cell_sym_triclinic.inp
View file

@ -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

213
tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp
View file

@ -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

212
tests/Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp
View file

@ -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

219
tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
View file

@ -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

215
tests/Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp
View file

@ -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

1
tests/Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp
View file

@ -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

1
tests/Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp
View file

@ -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

1
tests/Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp
View file

@ -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

1
tests/Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp
View file

@ -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

211
tests/Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp
View file

@ -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

1
tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp
View file

@ -14,7 +14,6 @@
OPTIMIZER CG
RMS_DR 0.01
RMS_FORCE 0.0001
TYPE GEO_OPT
&CG
&LINE_SEARCH
TYPE 2PNT

1
tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp
View file

@ -14,7 +14,6 @@
OPTIMIZER CG
RMS_DR 0.01
RMS_FORCE 0.0001
TYPE GEO_OPT
&CG
&LINE_SEARCH
TYPE 2PNT

1
tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp
View file

@ -14,7 +14,6 @@
OPTIMIZER CG
RMS_DR 0.01
RMS_FORCE 0.0001
TYPE GEO_OPT
&CG
&LINE_SEARCH
TYPE 2PNT

1
tests/QS/regtest-dft-vdw-corr-3/argon07.inp
View file

@ -13,7 +13,6 @@
OPTIMIZER CG
RMS_DR 0.0015
RMS_FORCE 0.0003
TYPE DIRECT_CELL_OPT
&CG
&LINE_SEARCH
TYPE 2PNT

1
tests/QS/regtest-dft-vdw-corr-3/argon08.inp
View file

@ -13,7 +13,6 @@
OPTIMIZER CG
RMS_DR 0.0015
RMS_FORCE 0.0003
TYPE DIRECT_CELL_OPT
&CG
&LINE_SEARCH
TYPE 2PNT

1
tests/QS/regtest-dft-vdw-corr-3/argon11.inp
View file

@ -13,7 +13,6 @@
OPTIMIZER CG
RMS_DR 0.0015
RMS_FORCE 0.0003
TYPE DIRECT_CELL_OPT
&CG
&LINE_SEARCH
TYPE 2PNT

1
tests/QS/regtest-dft-vdw-corr-3/argon12.inp
View file

@ -13,7 +13,6 @@
OPTIMIZER CG
RMS_DR 0.0015
RMS_FORCE 0.0003
TYPE DIRECT_CELL_OPT
&CG
&LINE_SEARCH
TYPE 2PNT

1
tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp
View file

@ -14,7 +14,6 @@
OPTIMIZER CG
RMS_DR 0.01
RMS_FORCE 0.0001
TYPE GEO_OPT
&CG
&LINE_SEARCH
TYPE 2PNT

1
tests/QS/regtest-gpw-4/cell-1.inp
View file

@ -14,7 +14,6 @@
OPTIMIZER CG
RMS_DR 0.01
RMS_FORCE 0.001
TYPE GEO_OPT
&CG
&LINE_SEARCH
TYPE 2PNT

1
tests/QS/regtest-gpw-4/cell-2.inp
View file

@ -19,7 +19,6 @@
OPTIMIZER CG
RMS_DR 0.01
RMS_FORCE 0.001
TYPE GEO_OPT
&CG
&LINE_SEARCH
TYPE 2PNT

1
tests/QS/regtest-kp-1-spg/c_cell_opt_kpsym_guard.inp
View file

@ -9,7 +9,6 @@
KEEP_SPACE_GROUP F
KEEP_SYMMETRY F
MAX_ITER 1
TYPE DIRECT_CELL_OPT
&END CELL_OPT
&END MOTION

1
tests/QS/regtest-spgr-id/argon.inp
View file

@ -11,7 +11,6 @@
MAX_ITER 10
OPTIMIZER BFGS
SHOW_SPACE_GROUP T
TYPE DIRECT_CELL_OPT
&END CELL_OPT
&GEO_OPT
MINIMIZER BFGS

1
tests/QS/regtest-spgr-id/quartz.inp
View file

@ -11,7 +11,6 @@
MAX_ITER 4
OPTIMIZER CG
SHOW_SPACE_GROUP T
TYPE DIRECT_CELL_OPT
&END CELL_OPT
&GEO_OPT
OPTIMIZER CG