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Searched refs:orb_index (Results 1 – 19 of 19) sorted by relevance

/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/
H A DSPOInfo.cpp33 SPOInfo::SPOInfo(int orb_index, RealType en) in SPOInfo() argument
35 index = orb_index; in SPOInfo()
H A DSPOInfo.h47 SPOInfo(int orb_index, RealType en = no_energy);
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/shg_int/
H A Dgeneric_shg_integrals_init.F137 SUBROUTINE contraction_matrix_shg_mix(orb_basis, ri_basis, orb_index, ri_index, scon_mix) argument
140 INTEGER, DIMENSION(:, :, :), POINTER :: orb_index, ri_index local
174 ALLOCATE (orb_index(maxpgf_orb, maxshell_orb, nset_orb))
183 orb_index(ipgf, ishell, iset) = nf_orb
226 forb = orb_index(ipgf, ishell, iset)
/dports/science/cp2k-data/cp2k-7.1.0/src/shg_int/
H A Dgeneric_shg_integrals_init.F137 SUBROUTINE contraction_matrix_shg_mix(orb_basis, ri_basis, orb_index, ri_index, scon_mix) argument
140 INTEGER, DIMENSION(:, :, :), POINTER :: orb_index, ri_index local
174 ALLOCATE (orb_index(maxpgf_orb, maxshell_orb, nset_orb))
183 orb_index(ipgf, ishell, iset) = nf_orb
226 forb = orb_index(ipgf, ishell, iset)
/dports/science/siesta/siesta-4.1.5/Src/
H A Datmfuncs.f353 zetafio = spp%orbnl_z(spp%orb_index(io))
379 rcut = spp%orbnl(spp%orb_index(io))%cutoff
466 pol = spp%orbnl_ispol(spp%orb_index(io))
627 func => spp%orbnl(spp%orb_index(io))
704 func => spp%orbnl(spp%orb_index(io))
800 rmax(i) = spp%orbnl(spp%orb_index(i))%cutoff
836 call rad_get(spp%orbnl(spp%orb_index(i)),rmod,phir,dphidr)
H A Datm_types.f83 integer, dimension(maxnorbs) :: orb_index component
H A Datm_transfer.f153 spp%orb_index(io) = i
182 spp%orb_index(io) = i
H A Dregister_rfs.F9031 func => spp%orbnl(spp%orb_index(io))
H A Dbroadcast_basis.F117 call MPI_Bcast(spp%orb_index,maxnorbs,MPI_integer,
H A Dbasis_io.F186 spp%orb_index(nor) = i
402 spp%orb_index(nor) = i
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dlri_integrals.F150 oba_index => lri_env%bas_prop(ikind)%orb_index
152 obb_index => lri_env%bas_prop(jkind)%orb_index
309 oba_index => lri_env%bas_prop(ikind)%orb_index
311 obb_index => lri_env%bas_prop(jkind)%orb_index
537 oba_index => lri_env%bas_prop(ikind)%orb_index
539 obb_index => lri_env%bas_prop(jkind)%orb_index
H A Dlri_environment_init.F341 INTEGER, DIMENSION(:, :, :), POINTER :: orb_index, ri_index local
386 orb_index, ri_index, scon_mix)
388 lri_env%bas_prop(ikind)%orb_index => orb_index
394 scon_mix, orb_index, ri_index, &
H A Dlri_environment_types.F183 INTEGER, DIMENSION(:, :, :), POINTER :: orb_index component
1152 IF (ASSOCIATED(lri_env%bas_prop(i)%orb_index)) THEN
1153 DEALLOCATE (lri_env%bas_prop(i)%orb_index)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dlri_integrals.F150 oba_index => lri_env%bas_prop(ikind)%orb_index
152 obb_index => lri_env%bas_prop(jkind)%orb_index
309 oba_index => lri_env%bas_prop(ikind)%orb_index
311 obb_index => lri_env%bas_prop(jkind)%orb_index
537 oba_index => lri_env%bas_prop(ikind)%orb_index
539 obb_index => lri_env%bas_prop(jkind)%orb_index
H A Dlri_environment_init.F341 INTEGER, DIMENSION(:, :, :), POINTER :: orb_index, ri_index local
386 orb_index, ri_index, scon_mix)
388 lri_env%bas_prop(ikind)%orb_index => orb_index
394 scon_mix, orb_index, ri_index, &
H A Dlri_environment_types.F183 INTEGER, DIMENSION(:, :, :), POINTER :: orb_index component
1137 IF (ASSOCIATED(lri_env%bas_prop(i)%orb_index)) THEN
1138 DEALLOCATE (lri_env%bas_prop(i)%orb_index)
/dports/science/luscus/luscus_0.8.6/
H A Dgv_notebook.c1628 int orb_symm, orb_index; in luscus_gtk_select_orbital_from_list() local
1642 ORBITAL_NUM, &orb_index, in luscus_gtk_select_orbital_from_list()
1646 …%2d index: %2d energy: %12.4f occ: %5.2f type: %s", orb_edit, orb_symm, orb_index, orb_energ, orb_… in luscus_gtk_select_orbital_from_list()
1650 luscus_gtk_find_selected_orbital(orb_symm, orb_index); in luscus_gtk_select_orbital_from_list()
2804 int orb_symm, orb_index; in luscus_gtk_select_orbital_up() local
2826 ORBITAL_NUM, &orb_index, in luscus_gtk_select_orbital_up()
2830 …%2d index: %2d energy: %12.4f occ: %5.2f type: %s", orb_edit, orb_symm, orb_index, orb_energ, orb_… in luscus_gtk_select_orbital_up()
2844 int orb_symm, orb_index; in luscus_gtk_select_orbital_down() local
2891 ORBITAL_NUM, &orb_index, in luscus_gtk_select_orbital_down()
2895 …%2d index: %2d energy: %12.4f occ: %5.2f type: %s", orb_edit, orb_symm, orb_index, orb_energ, orb_… in luscus_gtk_select_orbital_down()
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/electronic_structure/
H A Dcohp.py546 orb_index = cohp_orbs.index(orbs)
547 orb_label = list(self.orb_res_cohp[label].keys())[orb_index]
/dports/science/py-ase/ase-3.22.0/ase/calculators/
H A Dturbomole.py1424 orb_index = int(match.group(3))
1433 if (molecular_orbital['index'] == orb_index and