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Searched refs:linres_control (Results 1 – 23 of 23) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_linres_module.F191 linres_control=linres_control)
194 linres_control%property = lr_none
278 CALL linres_control_create(linres_control)
279 CALL set_qs_env(qs_env=qs_env, linres_control=linres_control)
280 CALL linres_control_release(linres_control)
281 CALL get_qs_env(qs_env=qs_env, linres_control=linres_control, &
289 IF (linres_control%localized_psi0) THEN
360 "LINRES| EPS", linres_control%eps
368 CALL p_env_create(p_env, qs_env, orthogonal_orbitals=.TRUE., linres_control=linres_control)
407 linres_control%property = lr_current
[all …]
H A Dqs_linres_types.F247 ALLOCATE (linres_control)
248 linres_control%ref_count = 1
254 linres_control%max_iter = HUGE(0)
256 linres_control%converged = .FALSE.
258 linres_control%eps = HUGE(0.0_dp)
260 linres_control%flag = ""
261 linres_control%do_kernel = .FALSE.
279 linres_control%ref_count = linres_control%ref_count - 1
284 DEALLOCATE (linres_control)
287 NULLIFY (linres_control)
[all …]
H A Dqs_linres_polar_utils.F99 TYPE(linres_control_type), POINTER :: linres_control local
107 NULLIFY (linres_control)
132 linres_control=linres_control, &
392 TYPE(linres_control_type), POINTER :: linres_control local
400 NULLIFY (dft_control, linres_control, lr_section, polar_section)
419 linres_control=linres_control, &
449 IF (linres_control%linres_restart) THEN
477 linres_control%lr_triplet = .FALSE. ! we do singlet response
478 linres_control%do_kernel = .TRUE. ! we do coupled response
479 linres_control%converged = .FALSE.
[all …]
H A Dqs_linres_methods.F325 linres_control=linres_control, &
437 linres_control%flag = ""
444 linres_control%flag = "CG"
452 linres_control%flag = "PCG"
579 linres_control%flag = ""
586 linres_control%flag = "CG"
594 linres_control%flag = "PCG"
678 linres_control=linres_control)
922 linres_control=linres_control, &
1426 linres_control=linres_control, &
[all …]
H A Dqs_linres_issc_utils.F148 linres_control=linres_control, &
213 linres_control%lr_triplet = .FALSE.
214 linres_control%do_kernel = .FALSE.
215 linres_control%converged = .FALSE.
273 linres_control%converged = .FALSE.
328 linres_control%do_kernel = .TRUE. ! we do coupled response
329 linres_control%converged = .FALSE.
387 linres_control%converged = .FALSE.
810 NULLIFY (linres_control)
840 linres_control=linres_control, &
[all …]
H A Dresponse_solver.F184 NULLIFY (linres_control)
185 CALL linres_control_create(linres_control)
186 linres_control%do_kernel = .TRUE.
187 linres_control%lr_triplet = .FALSE.
198 linres_control%max_iter = 100
199 linres_control%eps = 1.0e-10_dp
200 linres_control%eps_filter = 1.0e-15_dp
201 linres_control%restart_every = 50
203 linres_control%energy_gap = 0.02_dp
209 linres_control=linres_control)
[all …]
H A Dqs_linres_epr_utils.F96 TYPE(linres_control_type), POINTER :: linres_control local
110 NULLIFY (atomic_kind_set, qs_kind_set, cell, dft_control, linres_control, scf_control)
142 linres_control=linres_control, &
155 CPASSERT(linres_control%localized_psi0)
H A Dqs_linres_nmr_utils.F91 TYPE(linres_control_type), POINTER :: linres_control local
102 NULLIFY (atomic_kind_set, cell, dft_control, linres_control, scf_control)
159 linres_control=linres_control, &
171 IF (.NOT. linres_control%localized_psi0) &
H A Dqs_environment_types.F267 TYPE(linres_control_type), POINTER :: linres_control component
621 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control local
711 IF (PRESENT(linres_control)) linres_control => qs_env%linres_control
920 NULLIFY (qs_env%linres_control)
1122 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control local
1221 IF (PRESENT(linres_control)) THEN ! accept also null pointers?
1222 CALL linres_control_retain(linres_control)
1223 CALL linres_control_release(qs_env%linres_control)
1224 qs_env%linres_control => linres_control
1464 IF (ASSOCIATED(qs_env%linres_control)) THEN
[all …]
H A Dqs_linres_current_utils.F167 TYPE(linres_control_type), POINTER :: linres_control local
177 NULLIFY (cell, dft_control, linres_control, lr_section, current_section, &
198 linres_control=linres_control, &
289 IF (linres_control%linres_restart) THEN
317 linres_control%converged = .FALSE.
356 linres_control%converged = .FALSE.
415 IF (linres_control%linres_restart) THEN
615 TYPE(linres_control_type), POINTER :: linres_control local
641 linres_control=linres_control, &
769 CPASSERT(linres_control%localized_psi0)
[all …]
H A Dqs_linres_op.F141 TYPE(linres_control_type), POINTER :: linres_control local
150 NULLIFY (qs_kind_set, cell, dft_control, linres_control, &
171 linres_control=linres_control, &
458 TYPE(linres_control_type), POINTER :: linres_control local
480 linres_control=linres_control, &
H A Dqs_p_env_methods.F122 psi0d, orthogonal_orbitals, linres_control) argument
132 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control local
284 IF (PRESENT(linres_control)) THEN
286 IF (linres_control%preconditioner_type /= ot_precond_none) THEN
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_linres_module.F191 linres_control=linres_control)
194 linres_control%property = lr_none
278 CALL linres_control_create(linres_control)
279 CALL set_qs_env(qs_env=qs_env, linres_control=linres_control)
280 CALL linres_control_release(linres_control)
281 CALL get_qs_env(qs_env=qs_env, linres_control=linres_control, &
289 IF (linres_control%localized_psi0) THEN
360 "LINRES| EPS", linres_control%eps
368 CALL p_env_create(p_env, qs_env, orthogonal_orbitals=.TRUE., linres_control=linres_control)
407 linres_control%property = lr_current
[all …]
H A Dqs_linres_types.F247 ALLOCATE (linres_control)
248 linres_control%ref_count = 1
254 linres_control%max_iter = HUGE(0)
256 linres_control%converged = .FALSE.
258 linres_control%eps = HUGE(0.0_dp)
260 linres_control%flag = ""
261 linres_control%do_kernel = .FALSE.
279 linres_control%ref_count = linres_control%ref_count - 1
284 DEALLOCATE (linres_control)
287 NULLIFY (linres_control)
[all …]
H A Dqs_linres_methods.F314 linres_control=linres_control, &
426 linres_control%flag = ""
433 linres_control%flag = "CG"
441 linres_control%flag = "PCG"
568 linres_control%flag = ""
575 linres_control%flag = "CG"
583 linres_control%flag = "PCG"
667 linres_control=linres_control)
677 IF (linres_control%do_kernel) THEN
911 linres_control=linres_control, &
[all …]
H A Dqs_linres_polar_utils.F99 TYPE(linres_control_type), POINTER :: linres_control local
107 NULLIFY (linres_control)
132 linres_control=linres_control, &
392 TYPE(linres_control_type), POINTER :: linres_control local
400 NULLIFY (dft_control, linres_control, lr_section, polar_section)
419 linres_control=linres_control, &
449 IF (linres_control%linres_restart) THEN
477 linres_control%lr_triplet = .FALSE. ! we do singlet response
478 linres_control%do_kernel = .TRUE. ! we do coupled response
479 linres_control%converged = .FALSE.
[all …]
H A Dqs_linres_issc_utils.F148 linres_control=linres_control, &
213 linres_control%lr_triplet = .FALSE.
214 linres_control%do_kernel = .FALSE.
215 linres_control%converged = .FALSE.
273 linres_control%converged = .FALSE.
328 linres_control%do_kernel = .TRUE. ! we do coupled response
329 linres_control%converged = .FALSE.
387 linres_control%converged = .FALSE.
810 NULLIFY (linres_control)
840 linres_control=linres_control, &
[all …]
H A Dqs_linres_epr_utils.F96 TYPE(linres_control_type), POINTER :: linres_control local
110 NULLIFY (atomic_kind_set, qs_kind_set, cell, dft_control, linres_control, scf_control)
142 linres_control=linres_control, &
155 CPASSERT(linres_control%localized_psi0)
H A Dqs_linres_nmr_utils.F91 TYPE(linres_control_type), POINTER :: linres_control local
102 NULLIFY (atomic_kind_set, cell, dft_control, linres_control, scf_control)
159 linres_control=linres_control, &
171 IF (.NOT. linres_control%localized_psi0) &
H A Dqs_environment_types.F264 TYPE(linres_control_type), POINTER :: linres_control component
608 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control local
694 IF (PRESENT(linres_control)) linres_control => qs_env%linres_control
899 NULLIFY (qs_env%linres_control)
1091 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control local
1182 IF (PRESENT(linres_control)) THEN ! accept also null pointers?
1183 CALL linres_control_retain(linres_control)
1184 CALL linres_control_release(qs_env%linres_control)
1185 qs_env%linres_control => linres_control
1413 IF (ASSOCIATED(qs_env%linres_control)) THEN
[all …]
H A Dqs_linres_current_utils.F167 TYPE(linres_control_type), POINTER :: linres_control local
177 NULLIFY (cell, dft_control, linres_control, lr_section, current_section, &
198 linres_control=linres_control, &
289 IF (linres_control%linres_restart) THEN
317 linres_control%converged = .FALSE.
356 linres_control%converged = .FALSE.
415 IF (linres_control%linres_restart) THEN
615 TYPE(linres_control_type), POINTER :: linres_control local
641 linres_control=linres_control, &
769 CPASSERT(linres_control%localized_psi0)
[all …]
H A Dqs_linres_op.F141 TYPE(linres_control_type), POINTER :: linres_control local
150 NULLIFY (qs_kind_set, cell, dft_control, linres_control, &
171 linres_control=linres_control, &
458 TYPE(linres_control_type), POINTER :: linres_control local
480 linres_control=linres_control, &
H A Dqs_p_env_methods.F118 psi0d, orthogonal_orbitals, linres_control) argument
128 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control local
269 IF (PRESENT(linres_control)) THEN
271 IF (linres_control%preconditioner_type /= ot_precond_none) THEN