/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_kind_types.F | 884 CALL get_qs_kind(qs_kind=qs_kind, & 1273 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis) 1276 CALL get_qs_kind(qs_kind=qs_kind, hard_radius=rc, & 1283 CALL set_qs_kind(qs_kind=qs_kind, paw_atom=paw_atom) 1296 NULLIFY (qs_kind%grid_atom, qs_kind%harmonics) 1681 qs_kind%hard0_radius = qs_kind%hard_radius 1686 IF (qs_kind%hard_radius < qs_kind%hard0_radius) & 1779 qs_kind%addel(:, :) = qs_kind%addel(:, :) 1929 CALL get_qs_kind(qs_kind=qs_kind, elec_conf=elec_conf) 2168 IF (qs_kind%ghost .OR. qs_kind%floating) THEN [all …]
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H A D | ec_environment.F | 102 TYPE(qs_kind_type), POINTER :: qs_kind local 148 qs_kind => qs_kind_set(ikind) 149 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB") 152 CALL get_qs_kind(qs_kind=qs_kind, basis_set=harris_basis, basis_type="HARRIS") 158 CALL add_basis_set_to_container(qs_kind%basis_sets, harris_basis, "HARRIS") 163 qs_kind => qs_kind_set(ikind) 164 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB") 167 CALL get_qs_kind(qs_kind=qs_kind, basis_set=harris_basis, basis_type="HARRIS") 177 CALL add_basis_set_to_container(qs_kind%basis_sets, harris_basis, "HARRIS") 182 qs_kind => qs_kind_set(ikind) [all …]
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H A D | basis_set_output.F | 67 TYPE(qs_kind_type), POINTER :: qs_kind local 90 qs_kind => qs_kind_set(ikind) 91 CALL get_qs_kind(qs_kind, element_symbol=element_symbol) 93 CALL get_qs_kind(qs_kind, basis_set=orb_basis, basis_type="ORB") 94 CALL get_qs_kind(qs_kind, basis_set=ri_aux_basis, basis_type="RI_AUX") 95 CALL get_qs_kind(qs_kind, basis_set=ri_hxc_basis, basis_type="RI_HXC") 96 CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HFX") 97 CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX") 98 CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT") 99 CALL get_qs_kind(qs_kind, basis_set=ri_xas_basis, basis_type="RI_XAS")
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H A D | hfx_screening_methods.F | 367 NULLIFY (qs_kind, orb_basis) 369 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis) 386 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis) 468 NULLIFY (qs_kind, orb_basis) 470 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis) 495 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis) 560 NULLIFY (qs_kind, orb_basis) 562 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis) 578 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis) 718 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis) [all …]
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H A D | qs_environment.F | 677 qs_kind => qs_kind_set(ikind) 708 qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction 756 qs_kind => qs_kind_set(ikind) 785 qs_kind => qs_kind_set(ikind) 803 qs_kind => qs_kind_set(ikind) 804 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, & 823 qs_kind => qs_kind_set(ikind) 859 qs_kind => qs_kind_set(ikind) 860 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, & 880 qs_kind => qs_kind_set(ikind) [all …]
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H A D | qs_oce_methods.F | 102 CALL get_qs_kind(qs_kind=atom_ka, basis_set=orb_basis_a, & 430 qs_kind => qs_kind_set(ikind) 431 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis_set) 433 qs_kind => qs_kind_set(jkind) 435 CALL get_qs_kind(qs_kind=qs_kind, paw_proj_set=paw_proj_b, paw_atom=paw_atom_b) 437 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis_paw) 489 qs_kind => qs_kind_set(ikind) 490 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis_set) 508 qs_kind => qs_kind_set(jkind) 511 CALL get_qs_kind(qs_kind=qs_kind, paw_proj_set=paw_proj_b, paw_atom=paw_atom_b) [all …]
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H A D | qs_gcp_utils.F | 177 TYPE(qs_kind_type), POINTER :: qs_kind local 183 qs_kind => qs_kind_set(ikind) 185 CALL get_qs_kind(qs_kind, element_symbol=element_symbol) 193 CALL get_qs_kind(qs_kind, basis_set=orb_basis, basis_type="ORB") 195 nel = SUM(qs_kind%elec_conf) 209 qs_kind => qs_kind_set(ikind) 210 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
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H A D | qs_integral_utils.F | 169 TYPE(qs_kind_type), POINTER :: qs_kind local 173 qs_kind => qs_kind_set(ikind) 174 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, &
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H A D | mao_basis.F | 105 TYPE(qs_kind_type), POINTER :: qs_kind local 175 qs_kind => qs_kind_set(ikind) 179 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a, basis_type="ORB") 181 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_b, basis_type=mao_basis_set)
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H A D | mao_methods.F | 515 TYPE(qs_kind_type), POINTER :: qs_kind local 537 qs_kind => qs_kind_set(ikind) 538 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB") 545 qs_kind => qs_kind_set(ikind) 546 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB") 551 qs_kind => qs_kind_set(ikind) 552 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB") 561 CALL add_basis_set_to_container(qs_kind%basis_sets, pbasis, "MAO") 566 qs_kind => qs_kind_set(ikind) 567 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="MAO")
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H A D | qs_operators_ao.F | 139 qs_kind => qs_kind_set(ikind) 140 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a) 494 qs_kind => qs_kind_set(ikind) 495 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a) 834 NULLIFY (qs_kind, qs_kind_set) 872 qs_kind => qs_kind_set(ikind) 873 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a) 1104 NULLIFY (qs_kind, qs_kind_set) 1151 CALL get_qs_kind(qs_kind=qs_kind, softb=my_soft, basis_set=basis_set_a) 1376 NULLIFY (qs_kind, qs_kind_set) [all …]
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H A D | auto_basis.F | 57 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local 91 CALL get_qs_kind(qs_kind, basis_set=orb_basis_set, basis_type="ORB") 93 CALL get_qs_kind(qs_kind, basis_set=orb_basis_set, basis_type=basis_type) 101 CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol) 225 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local 253 CALL get_qs_kind(qs_kind, basis_set=orb_basis_set, basis_type="ORB") 257 CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol) 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 396 CALL get_qs_kind(qs_kind, basis_set=orb_basis_set, basis_type="ORB") [all …]
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H A D | qs_fermi_contact.F | 105 TYPE(qs_kind_type), POINTER :: qs_kind local 146 qs_kind => qs_kind_set(ikind) 147 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_kind_types.F | 879 CALL get_qs_kind(qs_kind=qs_kind, & 1244 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis) 1247 CALL get_qs_kind(qs_kind=qs_kind, hard_radius=rc, & 1254 CALL set_qs_kind(qs_kind=qs_kind, paw_atom=paw_atom) 1267 NULLIFY (qs_kind%grid_atom, qs_kind%harmonics) 1693 qs_kind%hard0_radius = qs_kind%hard_radius 1698 IF (qs_kind%hard_radius < qs_kind%hard0_radius) & 1791 qs_kind%addel(:, :) = qs_kind%addel(:, :) 1941 CALL get_qs_kind(qs_kind=qs_kind, elec_conf=elec_conf) 2181 IF (qs_kind%ghost .OR. qs_kind%floating) THEN [all …]
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H A D | hfx_screening_methods.F | 367 NULLIFY (qs_kind, orb_basis) 369 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis) 386 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis) 468 NULLIFY (qs_kind, orb_basis) 470 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis) 495 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis) 560 NULLIFY (qs_kind, orb_basis) 562 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis) 578 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis) 718 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis) [all …]
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H A D | basis_set_output.F | 67 TYPE(qs_kind_type), POINTER :: qs_kind local 90 qs_kind => qs_kind_set(ikind) 91 CALL get_qs_kind(qs_kind, element_symbol=element_symbol) 93 CALL get_qs_kind(qs_kind, basis_set=orb_basis, basis_type="ORB") 94 CALL get_qs_kind(qs_kind, basis_set=ri_aux_basis, basis_type="RI_AUX") 95 CALL get_qs_kind(qs_kind, basis_set=ri_hxc_basis, basis_type="RI_HXC") 96 CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX") 97 CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT") 98 CALL get_qs_kind(qs_kind, basis_set=ri_xas_basis, basis_type="RI_XAS")
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H A D | kg_environment.F | 151 TYPE(qs_kind_type), POINTER :: qs_kind local 213 qs_kind => qs_kind_set(ikind) 214 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB") 217 CALL get_qs_kind(qs_kind=qs_kind, basis_set=harris_basis, basis_type="HARRIS") 228 qs_kind => qs_kind_set(ikind) 229 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB") 232 CALL get_qs_kind(qs_kind=qs_kind, basis_set=harris_basis, basis_type="HARRIS") 247 qs_kind => qs_kind_set(ikind) 249 CALL get_qs_kind(qs_kind=qs_kind, basis_set=harris_basis, basis_type="HARRIS") 311 qs_kind => qs_kind_set(ikind) [all …]
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H A D | qs_environment.F | 657 qs_kind => qs_kind_set(ikind) 659 CPASSERT(.NOT. ASSOCIATED(qs_kind%xtb_parameter)) 670 CALL xtb_parameters_set(qs_kind%xtb_parameter) 673 IF (qs_kind%xtb_parameter%z == 1) THEN 688 qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction 736 qs_kind => qs_kind_set(ikind) 765 qs_kind => qs_kind_set(ikind) 783 qs_kind => qs_kind_set(ikind) 801 qs_kind => qs_kind_set(ikind) 863 qs_kind => qs_kind_set(ikind) [all …]
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H A D | qs_gcp_utils.F | 177 TYPE(qs_kind_type), POINTER :: qs_kind local 183 qs_kind => qs_kind_set(ikind) 185 CALL get_qs_kind(qs_kind, element_symbol=element_symbol) 193 CALL get_qs_kind(qs_kind, basis_set=orb_basis, basis_type="ORB") 195 nel = SUM(qs_kind%elec_conf) 209 qs_kind => qs_kind_set(ikind) 210 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
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H A D | qs_integral_utils.F | 169 TYPE(qs_kind_type), POINTER :: qs_kind local 173 qs_kind => qs_kind_set(ikind) 174 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, &
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H A D | mao_basis.F | 105 TYPE(qs_kind_type), POINTER :: qs_kind local 175 qs_kind => qs_kind_set(ikind) 179 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a, basis_type="ORB") 181 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_b, basis_type=mao_basis_set)
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H A D | qs_oce_methods.F | 107 CALL get_qs_kind(qs_kind=atom_ka, basis_set=orb_basis_a, & 112 CALL get_qs_kind(qs_kind=atom_kb, basis_set=orb_basis_b, & 290 CALL get_qs_kind(qs_kind=atom_ka, basis_set=orb_basis_a, & 386 TYPE(qs_kind_type), POINTER :: at_a, at_b, qs_kind local 434 qs_kind => qs_kind_set(ikind) 435 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis_set) 453 qs_kind => qs_kind_set(jkind) 456 CALL get_qs_kind(qs_kind=qs_kind, paw_proj_set=paw_proj_b, paw_atom=paw_atom_b) 459 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis_paw) 661 CALL get_qs_kind(qs_kind=atom, paw_proj_set=paw_proj, paw_atom=paw_atom) [all …]
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H A D | mao_methods.F | 515 TYPE(qs_kind_type), POINTER :: qs_kind local 537 qs_kind => qs_kind_set(ikind) 538 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB") 545 qs_kind => qs_kind_set(ikind) 546 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB") 551 qs_kind => qs_kind_set(ikind) 552 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB") 561 CALL add_basis_set_to_container(qs_kind%basis_sets, pbasis, "MAO") 566 qs_kind => qs_kind_set(ikind) 567 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="MAO")
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H A D | qs_operators_ao.F | 139 qs_kind => qs_kind_set(ikind) 140 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a) 494 qs_kind => qs_kind_set(ikind) 495 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a) 834 NULLIFY (qs_kind, qs_kind_set) 872 qs_kind => qs_kind_set(ikind) 873 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a) 1104 NULLIFY (qs_kind, qs_kind_set) 1151 CALL get_qs_kind(qs_kind=qs_kind, softb=my_soft, basis_set=basis_set_a) 1376 NULLIFY (qs_kind, qs_kind_set) [all …]
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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 85 CALL get_qs_kind(qs_kind, basis_set=orb_basis_set, basis_type="ORB") 92 CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol) 211 TYPE(qs_kind_type), INTENT(IN) :: qs_kind local 239 CALL get_qs_kind(qs_kind, basis_set=orb_basis_set, basis_type="ORB") 243 CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol) 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 382 CALL get_qs_kind(qs_kind, basis_set=orb_basis_set, basis_type="ORB") [all …]
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