Searched refs:soft_basis (Results 1 – 7 of 7) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | soft_basis_set.F | 88 soft_basis%name = TRIM(bsname)//"_soft" 190 soft_basis%nset = nset_s 234 soft_basis%ncgf_set(iset) = 0 235 soft_basis%nsgf_set(iset) = 0 241 soft_basis%ncgf_set(iset) = & 246 soft_basis%nsgf_set(iset) = & 251 soft_basis%ncgf = ncgf 252 soft_basis%nsgf = nsgf 283 soft_basis%m(nsgf) = m 301 DEALLOCATE (soft_basis) [all …]
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H A D | basis_set_container_types.F | 33 soft_basis = 106, & variable 114 basis_type_nr = soft_basis
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | soft_basis_set.F | 88 soft_basis%name = TRIM(bsname)//"_soft" 190 soft_basis%nset = nset_s 234 soft_basis%ncgf_set(iset) = 0 235 soft_basis%nsgf_set(iset) = 0 241 soft_basis%ncgf_set(iset) = & 246 soft_basis%nsgf_set(iset) = & 251 soft_basis%ncgf = ncgf 252 soft_basis%nsgf = nsgf 283 soft_basis%m(nsgf) = m 301 DEALLOCATE (soft_basis) [all …]
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H A D | basis_set_container_types.F | 33 soft_basis = 106, & variable 108 basis_type_nr = soft_basis
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_interactions.F | 99 ri_xas_basis, soft_basis local 105 … NULLIFY (all_potential, gth_potential, sgp_potential, orb_basis_set, aux_basis_set, soft_basis, & 125 CALL get_qs_kind(qs_kind_set(ikind), soft_basis_set=soft_basis) 319 IF (ASSOCIATED(soft_basis)) THEN 321 CALL init_interaction_radii_orb_basis(soft_basis, qs_control%eps_pgf_orb)
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H A D | hfx_admm_utils.F | 230 orb_basis, soft_basis local 235 dft_control, input, orb_basis, para_env, qs_kind_set, soft_basis) 303 CALL get_qs_kind(admm_kind_set(ikind), soft_basis_set=soft_basis) 304 CALL copy_gto_basis_set(soft_basis, aux_fit_soft_basis)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_interactions.F | 102 ri_xas_basis, soft_basis local 108 … NULLIFY (all_potential, gth_potential, sgp_potential, orb_basis_set, aux_basis_set, soft_basis, & 130 CALL get_qs_kind(qs_kind_set(ikind), soft_basis_set=soft_basis) 320 IF (ASSOCIATED(soft_basis)) THEN 322 CALL init_interaction_radii_orb_basis(soft_basis, qs_control%eps_pgf_orb)
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