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Searched refs:elec_conf (Results 1 – 16 of 16) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dexternal_potential_types.F696 IF (PRESENT(elec_conf)) elec_conf => potential%elec_conf
912 IF (PRESENT(elec_conf)) elec_conf => potential%elec_conf
1033 IF (PRESENT(elec_conf)) elec_conf => potential%elec_conf
1238 potential%elec_conf(0) = potential%elec_conf(0) - 2
1240 potential%elec_conf(0) = potential%elec_conf(0) - 4
1535 potential%elec_conf(:) = elec_conf(:)
1926 potential%elec_conf(:) = elec_conf(:)
2452 elec_conf=elec_conf)
2504 potential%elec_conf(:) = elec_conf(:)
2675 potential%elec_conf(:) = elec_conf(:)
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dexternal_potential_types.F703 IF (PRESENT(elec_conf)) elec_conf => potential%elec_conf
919 IF (PRESENT(elec_conf)) elec_conf => potential%elec_conf
1040 IF (PRESENT(elec_conf)) elec_conf => potential%elec_conf
1542 potential%elec_conf(:) = elec_conf(:)
1934 potential%elec_conf(:) = elec_conf(:)
2460 elec_conf=elec_conf)
2512 potential%elec_conf(:) = elec_conf(:)
2683 potential%elec_conf(:) = elec_conf(:)
2786 potential%elec_conf(:) = elec_conf(:)
3048 pot_out%elec_conf(:) = pot_in%elec_conf(:)
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_kind_types.F556 IF (PRESENT(elec_conf)) elec_conf => qs_kind%elec_conf
1625 CALL set_qs_kind(qs_kind, elec_conf=elec_conf)
1922 CALL get_qs_kind(qs_kind, elec_conf=elec_conf)
1925 CALL set_qs_kind(qs_kind, elec_conf=elec_conf)
1932 elec_conf=elec_conf)
1980 CALL get_qs_kind(qs_kind, elec_conf=elec_conf)
1983 CALL set_qs_kind(qs_kind, elec_conf=elec_conf)
1990 elec_conf=elec_conf)
2013 CALL get_qs_kind(qs_kind, elec_conf=elec_conf)
2023 elec_conf=elec_conf)
[all …]
H A Dqs_initial_guess.F146 INTEGER, DIMENSION(:), POINTER :: atom_list, elec_conf, nelec_kind, & local
192 NULLIFY (atom_list, elec_conf, kpoints)
849 CALL get_qs_kind(qs_kind, nsgf=nsgf, elec_conf=elec_conf, &
851 nelec_kind(ikind) = SUM(elec_conf)
1320 INTEGER, DIMENSION(:), POINTER :: atom_list, elec_conf, nshell local
1395 CALL get_qs_kind(qs_kind_set(ikind), nsgf=nsgf, elec_conf=elec_conf, zeff=zeff)
1396 maxll = MIN(SIZE(elec_conf) - 1, maxl)
1398 econf(0:maxll) = 0.5_dp*maxocc*REAL(elec_conf(0:maxll), dp)
H A Datom_types.F2601 INTEGER, DIMENSION(0:lmat) :: elec_conf local
2607 elec_conf = 0
2640 READ (line_att, *) elec_conf(l)
2644 READ (line_att, *) elec_conf(l)
2647 potential%econf(0:lmat) = elec_conf(0:lmat)
2648 potential%zion = REAL(SUM(elec_conf), dp)
2782 CALL parser_get_object(parser, elec_conf(l), newline=.TRUE.)
2785 CALL parser_get_object(parser, elec_conf(l))
2787 potential%econf(0:lmat) = elec_conf(0:lmat)
2788 potential%zion = REAL(SUM(elec_conf), dp)
H A Dqs_gcp_utils.F195 nel = SUM(qs_kind%elec_conf)
H A Dauto_basis.F101 CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol)
257 CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol)
399 CALL get_qs_kind(qs_kind, zeff=zvel, elec_conf=econf, element_symbol=element_symbol)
H A Datom_kind_orbitals.F728 CALL get_potential(gth_potential, elec_conf=econf)
731 CALL get_potential(sgp_potential, elec_conf=econf)
1189 elec_conf=ppeconf, &
1302 elec_conf=ppeconf, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_kind_types.F554 IF (PRESENT(elec_conf)) elec_conf => qs_kind%elec_conf
1636 CALL set_qs_kind(qs_kind, elec_conf=elec_conf)
1934 CALL get_qs_kind(qs_kind, elec_conf=elec_conf)
1937 CALL set_qs_kind(qs_kind, elec_conf=elec_conf)
1944 elec_conf=elec_conf)
1992 CALL get_qs_kind(qs_kind, elec_conf=elec_conf)
1995 CALL set_qs_kind(qs_kind, elec_conf=elec_conf)
2002 elec_conf=elec_conf)
2025 CALL get_qs_kind(qs_kind, elec_conf=elec_conf)
2035 elec_conf=elec_conf)
[all …]
H A Dqs_initial_guess.F141 INTEGER, DIMENSION(:), POINTER :: atom_list, elec_conf, nelec_kind, & local
184 NULLIFY (atom_list, elec_conf, kpoints)
761 CALL get_qs_kind(qs_kind, nsgf=nsgf, elec_conf=elec_conf, &
763 nelec_kind(ikind) = SUM(elec_conf)
1227 INTEGER, DIMENSION(:), POINTER :: atom_list, elec_conf, nshell local
1302 CALL get_qs_kind(qs_kind_set(ikind), nsgf=nsgf, elec_conf=elec_conf, zeff=zeff)
1303 maxll = MIN(SIZE(elec_conf) - 1, maxl)
1305 econf(0:maxll) = 0.5_dp*maxocc*REAL(elec_conf(0:maxll), dp)
H A Datom_types.F2601 INTEGER, DIMENSION(0:lmat) :: elec_conf local
2607 elec_conf = 0
2640 READ (line_att, *) elec_conf(l)
2644 READ (line_att, *) elec_conf(l)
2647 potential%econf(0:lmat) = elec_conf(0:lmat)
2648 potential%zion = REAL(SUM(elec_conf), dp)
2782 CALL parser_get_object(parser, elec_conf(l), newline=.TRUE.)
2785 CALL parser_get_object(parser, elec_conf(l))
2787 potential%econf(0:lmat) = elec_conf(0:lmat)
2788 potential%zion = REAL(SUM(elec_conf), dp)
H A Dqs_gcp_utils.F195 nel = SUM(qs_kind%elec_conf)
H A Dauto_basis.F92 CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol)
243 CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol)
385 CALL get_qs_kind(qs_kind, zeff=zvel, elec_conf=econf, element_symbol=element_symbol)
H A Datom_kind_orbitals.F728 CALL get_potential(gth_potential, elec_conf=econf)
731 CALL get_potential(sgp_potential, elec_conf=econf)
1189 elec_conf=ppeconf, &
1302 elec_conf=ppeconf, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-ot-2/
H A DTEST_FILES26 # elec_conf
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-ot-2/
H A DTEST_FILES26 # elec_conf