| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xas_env_types.F | 79 INTEGER :: nvirtual, nvirtual2 component
153 SUBROUTINE get_xas_env(xas_env, iter_count, exc_state, nao, nvirtual, nvirtual2, & argument
164 nvirtual2 local
203 IF (PRESENT(nvirtual2)) nvirtual2 = xas_env%nvirtual2
256 nvirtual, nvirtual2, ip_energy, occ_estate, qs_loc_env, & argument
261 nexc_atoms, nvirtual, nvirtual2 local
278 IF (PRESENT(nvirtual2)) xas_env%nvirtual2 = nvirtual2
318 xas_env%nvirtual2 = 0
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| H A D | xas_tp_scf.F | 406 nexc_search, nmo, nvirtual2, uno_iter, xas_estate local
459 nvirtual2=nvirtual2, xas_estate=xas_estate, &
558 IF (nvirtual2 .GT. 0) THEN
583 CALL cp_fm_init_random(uno_orbs, nvirtual2)
612 IF (nvirtual2 .GT. 0) THEN
613 CALL cp_fm_to_fm(uno_orbs, all_vectors, ncol=nvirtual2, &
615 DO istate = 1, nvirtual2
715 all_evals=all_evals, nvirtual2=nvirtual2)
724 IF (nvirtual2 /= 0) THEN
729 nvirtual2 = 0
[all …]
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| H A D | xas_methods.F | 596 nsgf_gto, nsgf_sto, nspins, nvirtual, nvirtual2 local
672 nvirtual2 = 0
674 nvirtual2 = MIN(xas_control%added_mos, nao - nmo)
678 nvirtual = nmo + nvirtual2
745 nvirtual2=nvirtual2, nvirtual=nvirtual, homo_occ=occ_homo)
819 IF (nvirtual2 .GT. 0) THEN
820 ALLOCATE (xas_env%unoccupied_evals(nvirtual2))
823 ncol_global=nvirtual2, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xas_env_types.F | 79 INTEGER :: nvirtual, nvirtual2 component
153 SUBROUTINE get_xas_env(xas_env, iter_count, exc_state, nao, nvirtual, nvirtual2, & argument
164 nvirtual2 local
203 IF (PRESENT(nvirtual2)) nvirtual2 = xas_env%nvirtual2
256 nvirtual, nvirtual2, ip_energy, occ_estate, qs_loc_env, & argument
261 nexc_atoms, nvirtual, nvirtual2 local
278 IF (PRESENT(nvirtual2)) xas_env%nvirtual2 = nvirtual2
318 xas_env%nvirtual2 = 0
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| H A D | xas_tp_scf.F | 406 nexc_search, nmo, nvirtual2, uno_iter, xas_estate local
459 nvirtual2=nvirtual2, xas_estate=xas_estate, &
558 IF (nvirtual2 .GT. 0) THEN
583 CALL cp_fm_init_random(uno_orbs, nvirtual2)
612 IF (nvirtual2 .GT. 0) THEN
613 CALL cp_fm_to_fm(uno_orbs, all_vectors, ncol=nvirtual2, &
615 DO istate = 1, nvirtual2
715 all_evals=all_evals, nvirtual2=nvirtual2)
724 IF (nvirtual2 /= 0) THEN
729 nvirtual2 = 0
[all …]
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| H A D | xas_methods.F | 596 nsgf_gto, nsgf_sto, nspins, nvirtual, nvirtual2 local
672 nvirtual2 = 0
674 nvirtual2 = MIN(xas_control%added_mos, nao - nmo)
678 nvirtual = nmo + nvirtual2
745 nvirtual2=nvirtual2, nvirtual=nvirtual, homo_occ=occ_homo)
819 IF (nvirtual2 .GT. 0) THEN
820 ALLOCATE (xas_env%unoccupied_evals(nvirtual2))
823 ncol_global=nvirtual2, &
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