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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_kind_types.F884 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
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H A Dec_environment.F102 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)
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H A Dbasis_set_output.F67 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")
H A Dhfx_screening_methods.F367 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)
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H A Dqs_environment.F677 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)
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H A Dqs_oce_methods.F102 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)
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H A Dqs_gcp_utils.F177 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)
H A Dqs_integral_utils.F169 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, &
H A Dmao_basis.F105 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)
H A Dmao_methods.F515 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")
H A Dqs_operators_ao.F139 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)
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H A Dauto_basis.F57 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")
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H A Dqs_fermi_contact.F105 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_kind_types.F879 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
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H A Dhfx_screening_methods.F367 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)
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H A Dbasis_set_output.F67 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")
H A Dkg_environment.F151 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)
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H A Dqs_environment.F657 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)
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H A Dqs_gcp_utils.F177 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)
H A Dqs_integral_utils.F169 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, &
H A Dmao_basis.F105 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)
H A Dqs_oce_methods.F107 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)
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H A Dmao_methods.F515 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")
H A Dqs_operators_ao.F139 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)
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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
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")
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