/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/ |
H A D | SPOInfo.cpp | 33 SPOInfo::SPOInfo(int orb_index, RealType en) in SPOInfo() argument 35 index = orb_index; in SPOInfo()
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H A D | SPOInfo.h | 47 SPOInfo(int orb_index, RealType en = no_energy);
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/shg_int/ |
H A D | generic_shg_integrals_init.F | 137 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/shg_int/ |
H A D | generic_shg_integrals_init.F | 137 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)
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/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | atmfuncs.f | 353 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)
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H A D | atm_types.f | 83 integer, dimension(maxnorbs) :: orb_index component
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H A D | atm_transfer.f | 153 spp%orb_index(io) = i 182 spp%orb_index(io) = i
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H A D | register_rfs.F90 | 31 func => spp%orbnl(spp%orb_index(io))
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H A D | broadcast_basis.F | 117 call MPI_Bcast(spp%orb_index,maxnorbs,MPI_integer,
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H A D | basis_io.F | 186 spp%orb_index(nor) = i 402 spp%orb_index(nor) = i
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | lri_integrals.F | 150 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
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H A D | lri_environment_init.F | 341 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, &
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H A D | lri_environment_types.F | 183 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | lri_integrals.F | 150 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
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H A D | lri_environment_init.F | 341 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, &
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H A D | lri_environment_types.F | 183 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)
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/dports/science/luscus/luscus_0.8.6/ |
H A D | gv_notebook.c | 1628 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()
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/electronic_structure/ |
H A D | cohp.py | 546 orb_index = cohp_orbs.index(orbs) 547 orb_label = list(self.orb_res_cohp[label].keys())[orb_index]
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/dports/science/py-ase/ase-3.22.0/ase/calculators/ |
H A D | turbomole.py | 1424 orb_index = int(match.group(3)) 1433 if (molecular_orbital['index'] == orb_index and
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