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Searched refs:xas_env (Results 1 – 14 of 14) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxas_env_types.F313 ALLOCATE (xas_env)
326 NULLIFY (xas_env%excvec_coeff, xas_env%excvec_overlap)
327 NULLIFY (xas_env%type_of_state, xas_env%mykind_of_atom)
328 NULLIFY (xas_env%type_of_state, xas_env%mykind_of_kind)
329 NULLIFY (xas_env%groundstate_coeff, xas_env%dip_fm_set)
330 NULLIFY (xas_env%ostrength_sm, xas_env%qs_loc_env, xas_env%spectrum)
331 NULLIFY (xas_env%all_evals, xas_env%all_vectors)
332 NULLIFY (xas_env%unoccupied_evals, xas_env%unoccupied_orbs)
354 xas_env%ref_count = xas_env%ref_count - 1
357 DEALLOCATE (xas_env%state_of_atom, xas_env%atom_of_state)
[all …]
H A Dxas_methods.F228 CALL get_qs_env(qs_env, xas_env=xas_env)
237 CALL set_qs_env(qs_env, xas_env=xas_env)
239 CALL get_qs_env(qs_env, xas_env=xas_env)
290 CALL get_xas_env(xas_env=xas_env, &
301 CALL set_xas_env(xas_env=xas_env, nexc_search=nexc_search)
304 CALL get_xas_env(xas_env=xas_env, qs_loc_env=qs_loc_env)
392 CALL get_xas_env(xas_env=xas_env, &
664 CALL set_xas_env(xas_env=xas_env, nexc_search=nexc_search, &
887 CALL set_xas_env(xas_env=xas_env, qs_loc_env=qs_loc_env)
889 CALL get_xas_env(xas_env=xas_env, qs_loc_env=qs_loc_env)
[all …]
H A Dxas_restart.F173 CALL get_xas_env(xas_env=xas_env, occ_estate=occ_estate, xas_estate=xas_estate, &
194 CALL set_xas_env(xas_env=xas_env, xas_estate=xas_estate_read)
302 CALL get_xas_env(xas_env=xas_env, occ_estate=occ_estate, xas_estate=xas_estate, &
389 NULLIFY (mos, rho, xas_env, para_env, rho_ao)
394 xas_env=xas_env, &
397 my_spin = xas_env%spin_channel
401 IF (xas_env%homo_occ == 0) THEN
407 xas_env=xas_env)
445 SUBROUTINE find_excited_core_orbital(xas_env, mos, matrix_s) argument
465 CALL get_xas_env(xas_env=xas_env, excvec_coeff=excvec_coeff, &
[all …]
H A Dxas_tp_scf.F173 CPASSERT(ASSOCIATED(xas_env))
257 xas_env=xas_env)
441 CPASSERT(ASSOCIATED(xas_env))
456 CALL get_xas_env(xas_env=xas_env, &
485 CALL get_xas_env(xas_env=xas_env, &
581 CALL get_xas_env(xas_env=xas_env, unoccupied_orbs=uno_orbs, &
602 CALL get_xas_env(xas_env=xas_env, all_vectors=all_vectors, &
669 CPASSERT(ASSOCIATED(xas_env))
688 CALL get_xas_env(xas_env=xas_env, scf_env=scf_env)
714 CALL get_xas_env(xas_env=xas_env, all_vectors=all_vectors, &
[all …]
H A Dqs_environment_types.F268 TYPE(xas_environment_type), POINTER :: xas_env component
622 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env local
766 IF (PRESENT(xas_env)) xas_env => qs_env%xas_env
921 NULLIFY (qs_env%xas_env)
1123 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env local
1266 IF (PRESENT(xas_env)) THEN ! accept also null pointers?
1267 CALL xas_env_retain(xas_env)
1268 CALL xas_env_release(qs_env%xas_env)
1269 qs_env%xas_env => xas_env
1482 IF (ASSOCIATED(qs_env%xas_env)) THEN
[all …]
H A Dqs_mo_occupation.F397 SUBROUTINE set_mo_occupation_1(mo_set, smear, eval_deriv, xas_env, tot_zeff_corr) argument
402 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env local
432 IF (PRESENT(xas_env)) THEN
433 …CALL get_xas_env(xas_env=xas_env, xas_nelectron=xas_nelectron, occ_estate=occ_estate, xas_estate=x…
547 IF (PRESENT(xas_env)) THEN
H A Dqs_scf_initialization.F573 TYPE(xas_environment_type), POINTER :: xas_env local
578 NULLIFY (mo_derivs, mo_coeff, mo_coeff_aux_fit, mo_derivs_aux_fit, xas_env, matrix_s)
589 xas_env=xas_env)
946 TYPE(xas_environment_type), POINTER :: xas_env local
950 NULLIFY (qs_kind_set, matrix_s, dft_control, mos, qs_kind, rho, xas_env)
969 xas_env=xas_env)
1062 IF (ASSOCIATED(qs_env%xas_env)) THEN
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxas_env_types.F313 ALLOCATE (xas_env)
326 NULLIFY (xas_env%excvec_coeff, xas_env%excvec_overlap)
327 NULLIFY (xas_env%type_of_state, xas_env%mykind_of_atom)
328 NULLIFY (xas_env%type_of_state, xas_env%mykind_of_kind)
329 NULLIFY (xas_env%groundstate_coeff, xas_env%dip_fm_set)
330 NULLIFY (xas_env%ostrength_sm, xas_env%qs_loc_env, xas_env%spectrum)
331 NULLIFY (xas_env%all_evals, xas_env%all_vectors)
332 NULLIFY (xas_env%unoccupied_evals, xas_env%unoccupied_orbs)
354 xas_env%ref_count = xas_env%ref_count - 1
357 DEALLOCATE (xas_env%state_of_atom, xas_env%atom_of_state)
[all …]
H A Dxas_methods.F228 CALL get_qs_env(qs_env, xas_env=xas_env)
237 CALL set_qs_env(qs_env, xas_env=xas_env)
239 CALL get_qs_env(qs_env, xas_env=xas_env)
290 CALL get_xas_env(xas_env=xas_env, &
301 CALL set_xas_env(xas_env=xas_env, nexc_search=nexc_search)
304 CALL get_xas_env(xas_env=xas_env, qs_loc_env=qs_loc_env)
392 CALL get_xas_env(xas_env=xas_env, &
664 CALL set_xas_env(xas_env=xas_env, nexc_search=nexc_search, &
887 CALL set_xas_env(xas_env=xas_env, qs_loc_env=qs_loc_env)
889 CALL get_xas_env(xas_env=xas_env, qs_loc_env=qs_loc_env)
[all …]
H A Dxas_restart.F173 CALL get_xas_env(xas_env=xas_env, occ_estate=occ_estate, xas_estate=xas_estate, &
194 CALL set_xas_env(xas_env=xas_env, xas_estate=xas_estate_read)
302 CALL get_xas_env(xas_env=xas_env, occ_estate=occ_estate, xas_estate=xas_estate, &
389 NULLIFY (mos, rho, xas_env, para_env, rho_ao)
394 xas_env=xas_env, &
397 my_spin = xas_env%spin_channel
401 IF (xas_env%homo_occ == 0) THEN
407 xas_env=xas_env)
445 SUBROUTINE find_excited_core_orbital(xas_env, mos, matrix_s) argument
465 CALL get_xas_env(xas_env=xas_env, excvec_coeff=excvec_coeff, &
[all …]
H A Dxas_tp_scf.F173 CPASSERT(ASSOCIATED(xas_env))
257 xas_env=xas_env)
441 CPASSERT(ASSOCIATED(xas_env))
456 CALL get_xas_env(xas_env=xas_env, &
485 CALL get_xas_env(xas_env=xas_env, &
581 CALL get_xas_env(xas_env=xas_env, unoccupied_orbs=uno_orbs, &
602 CALL get_xas_env(xas_env=xas_env, all_vectors=all_vectors, &
669 CPASSERT(ASSOCIATED(xas_env))
688 CALL get_xas_env(xas_env=xas_env, scf_env=scf_env)
714 CALL get_xas_env(xas_env=xas_env, all_vectors=all_vectors, &
[all …]
H A Dqs_environment_types.F265 TYPE(xas_environment_type), POINTER :: xas_env component
609 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env local
746 IF (PRESENT(xas_env)) xas_env => qs_env%xas_env
900 NULLIFY (qs_env%xas_env)
1092 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env local
1227 IF (PRESENT(xas_env)) THEN ! accept also null pointers?
1228 CALL xas_env_retain(xas_env)
1229 CALL xas_env_release(qs_env%xas_env)
1230 qs_env%xas_env => xas_env
1431 IF (ASSOCIATED(qs_env%xas_env)) THEN
[all …]
H A Dqs_mo_occupation.F354 SUBROUTINE set_mo_occupation_1(mo_set, smear, eval_deriv, xas_env) argument
359 TYPE(xas_environment_type), OPTIONAL, POINTER :: xas_env local
387 IF (PRESENT(xas_env)) THEN
388 …CALL get_xas_env(xas_env=xas_env, xas_nelectron=xas_nelectron, occ_estate=occ_estate, xas_estate=x…
448 IF (PRESENT(xas_env)) THEN
H A Dqs_scf_initialization.F573 TYPE(xas_environment_type), POINTER :: xas_env local
578 NULLIFY (mo_derivs, mo_coeff, mo_coeff_aux_fit, mo_derivs_aux_fit, xas_env, matrix_s)
588 xas_env=xas_env)
922 TYPE(xas_environment_type), POINTER :: xas_env local
926 NULLIFY (qs_kind_set, matrix_s, dft_control, mos, qs_kind, rho, xas_env)
945 xas_env=xas_env)
1038 IF (ASSOCIATED(qs_env%xas_env)) THEN