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Searched refs:localized_wfn_control (Results 1 – 25 of 28) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_loc_types.F310 ALLOCATE (localized_wfn_control)
312 localized_wfn_control%ref_count = 1
313 localized_wfn_control%nloc_states = 0
319 localized_wfn_control%do_homo = .TRUE.
341 localized_wfn_control%ref_count = localized_wfn_control%ref_count - 1
353 DEALLOCATE (localized_wfn_control)
372 localized_wfn_control%ref_count = localized_wfn_control%ref_count + 1
421 IF (PRESENT(localized_wfn_control)) &
422 localized_wfn_control => qs_loc_env%localized_wfn_control
489 IF (PRESENT(localized_wfn_control)) THEN
[all …]
H A Dqs_loc_utils.F585 localized_wfn_control=localized_wfn_control)
1225 NULLIFY (localized_wfn_control)
1228 CALL set_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
1230 CALL get_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
1231 localized_wfn_control%do_homo = do_homo
1306 CALL get_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
1633 … localized_wfn_control%loc_states(ind + 1:localized_wfn_control%nloc_states(1), 1)
1640 … localized_wfn_control%lu_ene_bound(1), " and ", localized_wfn_control%lu_ene_bound(2), " a.u."
1768 localized_wfn_control%loc_states = 0
1776 …localized_wfn_control%loc_states(i, ispin) = localized_wfn_control%lu_bound_states(1, ispin) + i -…
[all …]
H A Dqs_loc_methods.F182 max_iter = qs_loc_env%localized_wfn_control%max_iter
185 crazy_scale = qs_loc_env%localized_wfn_control%crazy_scale
187 out_each = qs_loc_env%localized_wfn_control%out_each
639 localized_wfn_control=localized_wfn_control, &
658 SELECT CASE (localized_wfn_control%operator_type)
663 nmosub = localized_wfn_control%nloc_states(ispin)
713 lb = localized_wfn_control%lu_bound_states(1, ispin)
714 ub = localized_wfn_control%lu_bound_states(2, ispin)
739 nmosub = localized_wfn_control%nloc_states(ispin)
748 IF (localized_wfn_control%print_cubes) THEN
[all …]
H A Dqs_loc_states.F99 do_homo = qs_loc_env%localized_wfn_control%do_homo
125 scenter => qs_loc_env%localized_wfn_control%centers_set(ispin)%array
143 ns = SIZE(qs_loc_env%localized_wfn_control%loc_states, 1)
150 lstates => qs_loc_env%localized_wfn_control%loc_states(:, ispin)
H A Dqs_loc_dipole.F132 DO i = 1, SIZE(qs_loc_env%localized_wfn_control%centers_set(ispins)%array, 2)
133 … ria = pbc(qs_loc_env%localized_wfn_control%centers_set(ispins)%array(1:3, i), cell)
162 DO i = 1, SIZE(qs_loc_env%localized_wfn_control%centers_set(ispins)%array, 2)
163 … ria = pbc(qs_loc_env%localized_wfn_control%centers_set(ispins)%array(1:3, i), cell)
H A Dxas_methods.F311 qs_loc_env%localized_wfn_control%set_of_states == state_loc_range) THEN
313 qs_loc_env%localized_wfn_control%lu_bound_states(1, my_spin), " to ", &
314 qs_loc_env%localized_wfn_control%lu_bound_states(2, my_spin)
315 ELSEIF (qs_loc_env%localized_wfn_control%set_of_states == state_loc_list) THEN
390 CALL cls_assign_core_states(xas_control, xas_env, qs_loc_env%localized_wfn_control, &
896 qs_loc_env%localized_wfn_control%localization_method = do_loc_none
899 nmoloc = qs_loc_env%localized_wfn_control%nloc_states
901 CALL set_loc_centers(qs_loc_env%localized_wfn_control, nmoloc, nspins)
902 CALL qs_loc_env_init(qs_loc_env, qs_loc_env%localized_wfn_control, &
1491 SUBROUTINE cls_assign_core_states(xas_control, xas_env, localized_wfn_control, qs_env) argument
[all …]
H A Dxas_tp_scf.F424 TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control local
438 NULLIFY (centers_wfn, mykind_of_kind, qs_loc_env, localized_wfn_control, stogto_overlap)
489 localized_wfn_control=localized_wfn_control)
518 centers_wfn(1, istate) = localized_wfn_control%centers_set(my_spin)%array(1, istate)
519 centers_wfn(2, istate) = localized_wfn_control%centers_set(my_spin)%array(2, istate)
520 centers_wfn(3, istate) = localized_wfn_control%centers_set(my_spin)%array(3, istate)
H A Dqs_linres_current_utils.F616 TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control local
633 para_env, qs_loc_env, localized_wfn_control, rho_g, rho_r)
775 CALL get_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
788 DO istate = 1, SIZE(localized_wfn_control%centers_set(ispin)%array, 2)
790 r(:) = pbc(localized_wfn_control%centers_set(ispin)%array(:, istate), cell)
792 localized_wfn_control%centers_set(ispin)%array(1, istate) = &
796 localized_wfn_control%centers_set(ispin)%array(2, istate) = &
800 localized_wfn_control%centers_set(ispin)%array(3, istate) = &
841 center_array => localized_wfn_control%centers_set(ispin)%array
863 center_array => localized_wfn_control%centers_set(ispin)%array
[all …]
H A Dxas_tdp_methods.F730 qs_loc_env%localized_wfn_control%lu_bound_states(1, 2) = 1
735 qs_loc_env%localized_wfn_control%operator_type = op_loc_berry
737 qs_loc_env%localized_wfn_control%localization_method = do_loc_none
739 n_moloc = qs_loc_env%localized_wfn_control%nloc_states
740 CALL set_loc_centers(qs_loc_env%localized_wfn_control, n_moloc, nspins)
742 CALL qs_loc_env_init(qs_loc_env, qs_loc_env%localized_wfn_control, &
745 CALL qs_loc_env_init(qs_loc_env, qs_loc_env%localized_wfn_control, &
1094 NULLIFY (localized_wfn_control, mos_of_ex_atoms, cell, particle_set)
1101 localized_wfn_control => xas_tdp_env%qs_loc_env%localized_wfn_control
1172 CALL localized_wfn_control_create(qs_loc_env%localized_wfn_control)
[all …]
H A Dqs_linres_methods.F198 TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control local
204 NULLIFY (logger, lr_section, loc_section, loc_print_section, localized_wfn_control)
222 CALL get_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
233 localized_wfn_control%set_of_states = state_loc_all
234 localized_wfn_control%localization_method = do_loc_none
235 localized_wfn_control%operator_type = op_loc_berry
261 DO istate = 1, SIZE(localized_wfn_control%centers_set(ispin)%array, 2)
263 'state ', istate, localized_wfn_control%centers_set(ispin)%array(1:3, istate), &
264 localized_wfn_control%centers_set(ispin)%array(4, istate)
H A Dlocalization_tb.F199 IF (qs_loc_env_homo%localized_wfn_control%use_history) THEN
H A Dmolecular_dipoles.F114 center => qs_loc_env%localized_wfn_control%centers_set(ispin)%array
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_loc_types.F310 ALLOCATE (localized_wfn_control)
312 localized_wfn_control%ref_count = 1
313 localized_wfn_control%nloc_states = 0
319 localized_wfn_control%do_homo = .TRUE.
341 localized_wfn_control%ref_count = localized_wfn_control%ref_count - 1
353 DEALLOCATE (localized_wfn_control)
372 localized_wfn_control%ref_count = localized_wfn_control%ref_count + 1
421 IF (PRESENT(localized_wfn_control)) &
422 localized_wfn_control => qs_loc_env%localized_wfn_control
489 IF (PRESENT(localized_wfn_control)) THEN
[all …]
H A Dqs_loc_utils.F583 localized_wfn_control=localized_wfn_control)
1197 NULLIFY (localized_wfn_control)
1200 CALL set_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
1202 CALL get_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
1203 localized_wfn_control%do_homo = do_homo
1278 CALL get_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
1605 … localized_wfn_control%loc_states(ind + 1:localized_wfn_control%nloc_states(1), 1)
1612 … localized_wfn_control%lu_ene_bound(1), " and ", localized_wfn_control%lu_ene_bound(2), " a.u."
1740 localized_wfn_control%loc_states = 0
1748 …localized_wfn_control%loc_states(i, ispin) = localized_wfn_control%lu_bound_states(1, ispin) + i -…
[all …]
H A Dqs_loc_methods.F182 max_iter = qs_loc_env%localized_wfn_control%max_iter
185 crazy_scale = qs_loc_env%localized_wfn_control%crazy_scale
187 out_each = qs_loc_env%localized_wfn_control%out_each
634 localized_wfn_control=localized_wfn_control, &
651 SELECT CASE (localized_wfn_control%operator_type)
655 nmosub = localized_wfn_control%nloc_states(ispin)
704 lb = localized_wfn_control%lu_bound_states(1, ispin)
705 ub = localized_wfn_control%lu_bound_states(2, ispin)
730 nmosub = localized_wfn_control%nloc_states(ispin)
739 IF (localized_wfn_control%print_cubes) THEN
[all …]
H A Dqs_loc_states.F99 do_homo = qs_loc_env%localized_wfn_control%do_homo
125 scenter => qs_loc_env%localized_wfn_control%centers_set(ispin)%array
143 ns = SIZE(qs_loc_env%localized_wfn_control%loc_states, 1)
150 lstates => qs_loc_env%localized_wfn_control%loc_states(:, ispin)
H A Dqs_loc_dipole.F132 DO i = 1, SIZE(qs_loc_env%localized_wfn_control%centers_set(ispins)%array, 2)
133 … ria = pbc(qs_loc_env%localized_wfn_control%centers_set(ispins)%array(1:3, i), cell)
162 DO i = 1, SIZE(qs_loc_env%localized_wfn_control%centers_set(ispins)%array, 2)
163 … ria = pbc(qs_loc_env%localized_wfn_control%centers_set(ispins)%array(1:3, i), cell)
H A Dxas_methods.F311 qs_loc_env%localized_wfn_control%set_of_states == state_loc_range) THEN
313 qs_loc_env%localized_wfn_control%lu_bound_states(1, my_spin), " to ", &
314 qs_loc_env%localized_wfn_control%lu_bound_states(2, my_spin)
315 ELSEIF (qs_loc_env%localized_wfn_control%set_of_states == state_loc_list) THEN
390 CALL cls_assign_core_states(xas_control, xas_env, qs_loc_env%localized_wfn_control, &
896 qs_loc_env%localized_wfn_control%localization_method = do_loc_none
899 nmoloc = qs_loc_env%localized_wfn_control%nloc_states
901 CALL set_loc_centers(qs_loc_env%localized_wfn_control, nmoloc, nspins)
902 CALL qs_loc_env_init(qs_loc_env, qs_loc_env%localized_wfn_control, &
1491 SUBROUTINE cls_assign_core_states(xas_control, xas_env, localized_wfn_control, qs_env) argument
[all …]
H A Dxas_tp_scf.F424 TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control local
438 NULLIFY (centers_wfn, mykind_of_kind, qs_loc_env, localized_wfn_control, stogto_overlap)
489 localized_wfn_control=localized_wfn_control)
518 centers_wfn(1, istate) = localized_wfn_control%centers_set(my_spin)%array(1, istate)
519 centers_wfn(2, istate) = localized_wfn_control%centers_set(my_spin)%array(2, istate)
520 centers_wfn(3, istate) = localized_wfn_control%centers_set(my_spin)%array(3, istate)
H A Dqs_linres_current_utils.F616 TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control local
633 para_env, qs_loc_env, localized_wfn_control, rho_g, rho_r)
775 CALL get_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
788 DO istate = 1, SIZE(localized_wfn_control%centers_set(ispin)%array, 2)
790 r(:) = pbc(localized_wfn_control%centers_set(ispin)%array(:, istate), cell)
792 localized_wfn_control%centers_set(ispin)%array(1, istate) = &
796 localized_wfn_control%centers_set(ispin)%array(2, istate) = &
800 localized_wfn_control%centers_set(ispin)%array(3, istate) = &
841 center_array => localized_wfn_control%centers_set(ispin)%array
863 center_array => localized_wfn_control%centers_set(ispin)%array
[all …]
H A Dxas_tdp_methods.F730 qs_loc_env%localized_wfn_control%lu_bound_states(1, 2) = 1
735 qs_loc_env%localized_wfn_control%operator_type = op_loc_berry
737 qs_loc_env%localized_wfn_control%localization_method = do_loc_none
739 n_moloc = qs_loc_env%localized_wfn_control%nloc_states
740 CALL set_loc_centers(qs_loc_env%localized_wfn_control, n_moloc, nspins)
742 CALL qs_loc_env_init(qs_loc_env, qs_loc_env%localized_wfn_control, &
745 CALL qs_loc_env_init(qs_loc_env, qs_loc_env%localized_wfn_control, &
1098 NULLIFY (localized_wfn_control, mos_of_ex_atoms, cell, particle_set)
1105 localized_wfn_control => xas_tdp_env%qs_loc_env%localized_wfn_control
1176 CALL localized_wfn_control_create(qs_loc_env%localized_wfn_control)
[all …]
H A Dqs_linres_methods.F187 TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control local
193 NULLIFY (logger, lr_section, loc_section, loc_print_section, localized_wfn_control)
211 CALL get_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
222 localized_wfn_control%set_of_states = state_loc_all
223 localized_wfn_control%localization_method = do_loc_none
224 localized_wfn_control%operator_type = op_loc_berry
250 DO istate = 1, SIZE(localized_wfn_control%centers_set(ispin)%array, 2)
252 'state ', istate, localized_wfn_control%centers_set(ispin)%array(1:3, istate), &
253 localized_wfn_control%centers_set(ispin)%array(4, istate)
H A Dlocalization_tb.F199 IF (qs_loc_env_homo%localized_wfn_control%use_history) THEN
H A Dmolecular_dipoles.F114 center => qs_loc_env%localized_wfn_control%centers_set(ispin)%array
H A Dqs_scf_post_gpw.F511 IF (qs_loc_env_homo%localized_wfn_control%use_history) THEN
581 … min_lumos = MAX(MAXVAL(qs_loc_env_lumo%localized_wfn_control%loc_states(:, :)), nlumo)
618 … CALL qs_loc_env_init(qs_loc_env_lumo, qs_loc_env_lumo%localized_wfn_control, qs_env, &

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