/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xas_env_types.F | 313 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 …]
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H A D | xas_methods.F | 228 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 …]
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H A D | xas_restart.F | 173 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 …]
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H A D | xas_tp_scf.F | 173 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 …]
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H A D | qs_environment_types.F | 268 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 …]
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H A D | qs_mo_occupation.F | 397 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
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H A D | qs_scf_initialization.F | 573 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xas_env_types.F | 313 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 …]
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H A D | xas_methods.F | 228 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 …]
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H A D | xas_restart.F | 173 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 …]
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H A D | xas_tp_scf.F | 173 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 …]
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H A D | qs_environment_types.F | 265 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 …]
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H A D | qs_mo_occupation.F | 354 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
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H A D | qs_scf_initialization.F | 573 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
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