| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_tddfpt2_fhxc.F | 65 SUBROUTINE fhxc_kernel(Aop_evects, evects, is_rks_triplets, & argument
69 LOGICAL, INTENT(in) :: is_rks_triplets, do_hfx local
154 is_rks_triplets=is_rks_triplets, pw_env=sub_env%pw_env, &
170 is_rks_triplets=is_rks_triplets, pw_env=sub_env%pw_env, &
175 IF (.NOT. is_rks_triplets) THEN
235 SUBROUTINE stda_kernel(Aop_evects, evects, is_rks_triplets, & argument
240 LOGICAL, INTENT(in) :: is_rks_triplets local
259 is_rks_triplets, work_matrices%evects_sub(:, ivect), &
267 is_rks_triplets, evects(:, ivect), Aop_evects(:, ivect))
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| H A D | qs_tddfpt2_operators.F | 204 …SUBROUTINE tddfpt_apply_xc(A_ia_rspace, kernel_env, rho_ia_struct, is_rks_triplets, pw_env, work_v… argument
208 LOGICAL, INTENT(in) :: is_rks_triplets local
216 CALL tddfpt_apply_xc_analytic(A_ia_rspace, kernel_env, rho_ia_struct, is_rks_triplets, &
219 CALL tddfpt_apply_xc_fd(A_ia_rspace, kernel_env, rho_ia_struct, is_rks_triplets, &
249 LOGICAL, INTENT(in) :: is_rks_triplets local
271 CPASSERT((.NOT. is_rks_triplets) .OR. nspins == 1)
275 IF (is_rks_triplets) THEN
339 …SUBROUTINE tddfpt_apply_xc_fd(A_ia_rspace, kernel_env, rho_ia_struct, is_rks_triplets, pw_env, wor… argument
343 LOGICAL, INTENT(in) :: is_rks_triplets local
375 IF (nspins == 1 .AND. .NOT. is_rks_triplets) THEN
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| H A D | qs_tddfpt2_densities.F | 54 SUBROUTINE tddfpt_construct_ground_state_orb_density(rho_orb_struct, is_rks_triplets, & argument
57 LOGICAL, INTENT(in) :: is_rks_triplets local
86 IF (nspins == 1 .AND. (.NOT. is_rks_triplets)) &
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| H A D | qs_tddfpt2_methods.F | 204 … is_rks_triplets=tddfpt_control%rks_triplets, &
213 … is_rks_triplets=tddfpt_control%rks_triplets, sub_env=sub_env)
225 … is_rks_triplets=tddfpt_control%rks_triplets, sub_env=sub_env)
233 … is_rks_triplets=tddfpt_control%rks_triplets, sub_env=sub_env)
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| H A D | qs_tddfpt2_types.F | 710 …SUBROUTINE tddfpt_create_kernel_env(kernel_env, rho_struct_sub, xc_section, is_rks_triplets, sub_e… argument
714 LOGICAL, INTENT(in) :: is_rks_triplets local
730 lsd = (nspins > 1) .OR. is_rks_triplets
742 IF (is_rks_triplets) THEN
785 IF (is_rks_triplets) THEN
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| H A D | qs_tddfpt2_eigensolver.F | 323 LOGICAL :: do_admm, is_rks_triplets, is_stda local
339 is_rks_triplets = tddfpt_control%rks_triplets
367 CALL fhxc_kernel(Aop_evects, evects, is_rks_triplets, do_hfx, qs_env, &
372 … CALL stda_kernel(Aop_evects, evects, is_rks_triplets, qs_env, tddfpt_control%stda_control, &
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| H A D | qs_tddfpt2_stda_utils.F | 413 work, is_rks_triplets, X, res) argument
420 LOGICAL, INTENT(IN) :: is_rks_triplets local
465 IF (nspins == 1 .AND. is_rks_triplets) THEN
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_tddfpt2_methods.F | 975 LOGICAL, INTENT(in) :: is_rks_triplets local
991 lsd = (nspins > 1) .OR. is_rks_triplets
1003 IF (is_rks_triplets) THEN
1046 IF (is_rks_triplets) THEN
1891 LOGICAL, INTENT(in) :: is_rks_triplets local
1913 CPASSERT((.NOT. is_rks_triplets) .OR. nspins == 1)
1917 IF (is_rks_triplets) THEN
2013 IF (nspins == 1 .AND. (.NOT. is_rks_triplets)) &
2325 is_rks_triplets=is_rks_triplets, pw_env=sub_env%pw_env, &
2341 is_rks_triplets=is_rks_triplets, pw_env=sub_env%pw_env, &
[all …]
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