/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_kind_types.F | 422 SUBROUTINE get_qs_kind(qs_kind, & argument 438 TYPE(qs_kind_type) :: qs_kind local 839 TYPE(qs_kind_type), POINTER :: qs_kind local 1164 SUBROUTINE init_qs_kind(qs_kind) argument 1165 TYPE(qs_kind_type), POINTER :: qs_kind local 1215 TYPE(qs_kind_type), POINTER :: qs_kind local 1254 TYPE(qs_kind_type), POINTER :: qs_kind local 1332 TYPE(qs_kind_type), POINTER :: qs_kind local 2390 SUBROUTINE check_potential_basis_compatibility(qs_kind) argument 2502 SUBROUTINE check_qs_kind(qs_kind, dft_control, subsys_section) argument [all …]
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H A D | atom_kind_orbitals.F | 95 SUBROUTINE calculate_atomic_orbitals(atomic_kind, qs_kind, agrid, iunit, pmat, fmat, & argument 98 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local 565 …SUBROUTINE calculate_atomic_density(density, atomic_kind, qs_kind, ngto, iunit, allelectron, confi… argument 568 TYPE(qs_kind_type), POINTER :: qs_kind local 833 SUBROUTINE calculate_atomic_relkin(atomic_kind, qs_kind, rel_control, rtmat) argument 835 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local
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H A D | auto_basis.F | 55 … SUBROUTINE create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, basis_cntrl, basis_type, basis_sort) argument 57 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local 223 SUBROUTINE create_lri_aux_basis_set(lri_aux_basis_set, qs_kind, basis_cntrl, exact_1c_terms) argument 225 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local 367 SUBROUTINE create_aux_fit_basis_set(aux_fit_basis, qs_kind, basis_cntrl) argument 369 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local
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H A D | ec_environment.F | 102 TYPE(qs_kind_type), POINTER :: qs_kind local
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H A D | qs_integral_utils.F | 169 TYPE(qs_kind_type), POINTER :: qs_kind local
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H A D | qs_gcp_utils.F | 177 TYPE(qs_kind_type), POINTER :: qs_kind local
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H A D | basis_set_output.F | 67 TYPE(qs_kind_type), POINTER :: qs_kind local
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H A D | qs_vxc_atom.F | 121 TYPE(qs_kind_type), POINTER :: qs_kind local 1003 SUBROUTINE gaVxcgb_noGC(vxc_h, vxc_s, qs_kind, rho_atom, nspins) argument 1006 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local 1174 SUBROUTINE gaVxcgb_GC(vxc_h, vxc_s, vxg_h, vxg_s, qs_kind, rho_atom, & argument 1179 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local 1438 SUBROUTINE dgaVtaudgb(vtau_h, vtau_s, qs_kind, rho_atom, nspins) argument 1441 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local
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H A D | qs_tddfpt2_stda_types.F | 129 TYPE(qs_kind_type), POINTER :: qs_kind local
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H A D | qs_electric_field_gradient.F | 419 SUBROUTINE vlimit_atom(para_env, vlimit, rho_atom_set, qs_kind, & argument 427 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local
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H A D | mao_basis.F | 105 TYPE(qs_kind_type), POINTER :: qs_kind local
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H A D | qs_rho0_methods.F | 175 rho0_mp, a_list, natom, ikind, qs_kind, rho0_h_tot) argument 183 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local
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H A D | qs_initial_guess.F | 178 TYPE(qs_kind_type), POINTER :: qs_kind local 1108 TYPE(qs_kind_type), POINTER :: qs_kind local 1240 TYPE(qs_kind_type), POINTER :: qs_kind local
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_kind_types.F | 420 SUBROUTINE get_qs_kind(qs_kind, & argument 436 TYPE(qs_kind_type) :: qs_kind local 835 TYPE(qs_kind_type), POINTER :: qs_kind local 1142 SUBROUTINE init_qs_kind(qs_kind) argument 1143 TYPE(qs_kind_type), POINTER :: qs_kind local 1193 TYPE(qs_kind_type), POINTER :: qs_kind local 1230 TYPE(qs_kind_type), POINTER :: qs_kind local 1301 TYPE(qs_kind_type), POINTER :: qs_kind local 2403 SUBROUTINE check_potential_basis_compatibility(qs_kind) argument 2515 SUBROUTINE check_qs_kind(qs_kind, dft_control, subsys_section) argument [all …]
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H A D | atom_kind_orbitals.F | 95 SUBROUTINE calculate_atomic_orbitals(atomic_kind, qs_kind, agrid, iunit, pmat, fmat, & argument 98 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local 565 …SUBROUTINE calculate_atomic_density(density, atomic_kind, qs_kind, ngto, iunit, allelectron, confi… argument 568 TYPE(qs_kind_type), POINTER :: qs_kind local 833 SUBROUTINE calculate_atomic_relkin(atomic_kind, qs_kind, rel_control, rtmat) argument 835 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local
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H A D | auto_basis.F | 52 SUBROUTINE create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, basis_cntrl) argument 54 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local 209 SUBROUTINE create_lri_aux_basis_set(lri_aux_basis_set, qs_kind, basis_cntrl, exact_1c_terms) argument 211 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local 353 SUBROUTINE create_aux_fit_basis_set(aux_fit_basis, qs_kind, basis_cntrl) argument 355 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local
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H A D | qs_integral_utils.F | 169 TYPE(qs_kind_type), POINTER :: qs_kind local
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H A D | qs_gcp_utils.F | 177 TYPE(qs_kind_type), POINTER :: qs_kind local
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H A D | basis_set_output.F | 67 TYPE(qs_kind_type), POINTER :: qs_kind local
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H A D | qs_vxc_atom.F | 110 TYPE(qs_kind_type), POINTER :: qs_kind local 986 SUBROUTINE gaVxcgb_noGC(vxc_h, vxc_s, qs_kind, rho_atom, nspins) argument 989 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local 1157 SUBROUTINE gaVxcgb_GC(vxc_h, vxc_s, vxg_h, vxg_s, qs_kind, rho_atom, & argument 1162 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local 1421 SUBROUTINE dgaVtaudgb(vtau_h, vtau_s, qs_kind, rho_atom, nspins) argument 1424 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local
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H A D | qs_electric_field_gradient.F | 419 SUBROUTINE vlimit_atom(para_env, vlimit, rho_atom_set, qs_kind, & argument 427 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local
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H A D | mao_basis.F | 105 TYPE(qs_kind_type), POINTER :: qs_kind local
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H A D | qs_initial_guess.F | 171 TYPE(qs_kind_type), POINTER :: qs_kind local 1015 TYPE(qs_kind_type), POINTER :: qs_kind local 1147 TYPE(qs_kind_type), POINTER :: qs_kind local
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H A D | qs_rho0_methods.F | 181 paw_atom, natom, ikind, qs_kind, harmonics, & argument 192 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local
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H A D | qs_elec_field.F | 106 TYPE(qs_kind_type), POINTER :: qs_kind local
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