Home
last modified time | relevance | path

Searched defs:qs_kind (Results 1 – 25 of 75) sorted by relevance

123

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_kind_types.F422 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 …]
H A Datom_kind_orbitals.F95 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
H A Dauto_basis.F55 … 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
H A Dec_environment.F102 TYPE(qs_kind_type), POINTER :: qs_kind local
H A Dqs_integral_utils.F169 TYPE(qs_kind_type), POINTER :: qs_kind local
H A Dqs_gcp_utils.F177 TYPE(qs_kind_type), POINTER :: qs_kind local
H A Dbasis_set_output.F67 TYPE(qs_kind_type), POINTER :: qs_kind local
H A Dqs_vxc_atom.F121 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
H A Dqs_tddfpt2_stda_types.F129 TYPE(qs_kind_type), POINTER :: qs_kind local
H A Dqs_electric_field_gradient.F419 SUBROUTINE vlimit_atom(para_env, vlimit, rho_atom_set, qs_kind, & argument
427 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local
H A Dmao_basis.F105 TYPE(qs_kind_type), POINTER :: qs_kind local
H A Dqs_rho0_methods.F175 rho0_mp, a_list, natom, ikind, qs_kind, rho0_h_tot) argument
183 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local
H A Dqs_initial_guess.F178 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
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_kind_types.F420 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 …]
H A Datom_kind_orbitals.F95 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
H A Dauto_basis.F52 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
H A Dqs_integral_utils.F169 TYPE(qs_kind_type), POINTER :: qs_kind local
H A Dqs_gcp_utils.F177 TYPE(qs_kind_type), POINTER :: qs_kind local
H A Dbasis_set_output.F67 TYPE(qs_kind_type), POINTER :: qs_kind local
H A Dqs_vxc_atom.F110 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
H A Dqs_electric_field_gradient.F419 SUBROUTINE vlimit_atom(para_env, vlimit, rho_atom_set, qs_kind, & argument
427 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local
H A Dmao_basis.F105 TYPE(qs_kind_type), POINTER :: qs_kind local
H A Dqs_initial_guess.F171 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
H A Dqs_rho0_methods.F181 paw_atom, natom, ikind, qs_kind, harmonics, & argument
192 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local
H A Dqs_elec_field.F106 TYPE(qs_kind_type), POINTER :: qs_kind local

123