qs_loc_env_lumo (reference) in projects: dports

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Searched refs:qs_loc_env_lumo (Results 1 – 2 of 2) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A D	qs_scf_post_gpw.F	272 TYPE(qs_loc_env_new_type), POINTER :: qs_loc_env_homo, qs_loc_env_lumo local 301 mo_coeff, ks_rmpv, matrix_s, qs_loc_env_homo, qs_loc_env_lumo, scf_control, & 579 CALL qs_loc_env_create(qs_loc_env_lumo) 580 CALL qs_loc_control_init(qs_loc_env_lumo, localize_section, do_homo=do_homo) 581 … min_lumos = MAX(MAXVAL(qs_loc_env_lumo%localized_wfn_control%loc_states(:, :)), nlumo) 616 …CALL qs_loc_init(qs_env, qs_loc_env_lumo, localize_section, lumo_localized, do_homo, do_mo_cubes, & 618 … CALL qs_loc_env_init(qs_loc_env_lumo, qs_loc_env_lumo%localized_wfn_control, qs_env, & 620 CALL get_localization_info(qs_env, qs_loc_env_lumo, localize_section, & 623 … CALL loc_write_restart(qs_loc_env_lumo, loc_print_section, mos, homo_localized, do_homo, & 650 IF (p_loc_lumo) CALL qs_loc_env_destroy(qs_loc_env_lumo)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A D	qs_scf_post_gpw.F	274 TYPE(qs_loc_env_new_type), POINTER :: qs_loc_env_homo, qs_loc_env_lumo local 303 mo_coeff, ks_rmpv, matrix_s, qs_loc_env_homo, qs_loc_env_lumo, scf_control, & 581 CALL qs_loc_env_create(qs_loc_env_lumo) 582 CALL qs_loc_control_init(qs_loc_env_lumo, localize_section, do_homo=do_homo) 583 … min_lumos = MAX(MAXVAL(qs_loc_env_lumo%localized_wfn_control%loc_states(:, :)), nlumo) 618 …CALL qs_loc_init(qs_env, qs_loc_env_lumo, localize_section, lumo_localized, do_homo, do_mo_cubes, & 620 … CALL qs_loc_env_init(qs_loc_env_lumo, qs_loc_env_lumo%localized_wfn_control, qs_env, & 622 CALL get_localization_info(qs_env, qs_loc_env_lumo, localize_section, & 625 … CALL loc_write_restart(qs_loc_env_lumo, loc_print_section, mos, homo_localized, do_homo, & 652 IF (p_loc_lumo) CALL qs_loc_env_destroy(qs_loc_env_lumo)