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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_efield_berry.F454 la_max => basis_set_a%lmax
455 la_min => basis_set_a%lmin
456 npgfa => basis_set_a%npgf
457 nseta = basis_set_a%nset
462 zeta => basis_set_a%zet
940 la_max => basis_set_a%lmax
941 la_min => basis_set_a%lmin
942 npgfa => basis_set_a%npgf
943 nseta = basis_set_a%nset
947 sphi_a => basis_set_a%sphi
[all …]
H A Dmp2_eri_gpw.F195 TYPE(gto_basis_set_type), POINTER :: basis_set_a local
252 first_sgfa => basis_set_a%first_sgf
253 la_max => basis_set_a%lmax
254 la_min => basis_set_a%lmin
255 npgfa => basis_set_a%npgf
256 nseta = basis_set_a%nset
257 nsgfa => basis_set_a%nsgf_set
258 rpgfa => basis_set_a%pgf_radius
259 set_radius_a => basis_set_a%set_radius
260 sphi_a => basis_set_a%sphi
[all …]
H A Dcore_ppl.F185 IF (ASSOCIATED(basis_set_a)) THEN
264 first_sgfa => basis_set_a%first_sgf
265 la_max => basis_set_a%lmax
266 la_min => basis_set_a%lmin
267 npgfa => basis_set_a%npgf
268 nseta = basis_set_a%nset
269 nsgfa => basis_set_a%nsgf_set
270 rpgfa => basis_set_a%pgf_radius
271 set_radius_a => basis_set_a%set_radius
272 sphi_a => basis_set_a%sphi
[all …]
H A Dcp_dbcsr_cp2k_link.F581 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b local
589 basis_set_list_b, basis_set_a, basis_set_b, nl_iterator, &
628 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
629 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
636 nset_a = basis_set_a%nset
638 npgf_a => basis_set_a%npgf
640 nshell_a => basis_set_a%nshell
643 l_a => basis_set_a%l
645 gcc_a => basis_set_a%gcc
647 zet_a => basis_set_a%zet
[all …]
H A Dmao_basis.F100 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b local
178 NULLIFY (basis_set_a, basis_set_b)
179 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a, basis_type="ORB")
180 IF (ASSOCIATED(basis_set_a)) orb_basis_set_list(ikind)%gto_basis_set => basis_set_a
H A Dmp2_eri.F219 la_max => basis_set_a%lmax
220 la_min => basis_set_a%lmin
221 nseta = basis_set_a%nset
223 sphi_a => basis_set_a%sphi
224 zeta => basis_set_a%zet
225 npgfa => basis_set_a%npgf
759 la_max => basis_set_a%lmax
760 la_min => basis_set_a%lmin
761 npgfa => basis_set_a%npgf
762 nseta = basis_set_a%nset
[all …]
H A Dmp2_ri_grad.F500 la_max => basis_set_a%lmax
501 la_min => basis_set_a%lmin
502 npgfa => basis_set_a%npgf
503 nseta = basis_set_a%nset
507 sphi_a => basis_set_a%sphi
508 zeta => basis_set_a%zet
741 la_max => basis_set_a%lmax
742 la_min => basis_set_a%lmin
743 npgfa => basis_set_a%npgf
744 nseta = basis_set_a%nset
[all …]
H A Dxtb_coulomb.F909 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
913 first_sgfa => basis_set_a%first_sgf
914 la_max => basis_set_a%lmax
915 la_min => basis_set_a%lmin
916 npgfa => basis_set_a%npgf
917 nseta = basis_set_a%nset
918 nsgfa => basis_set_a%nsgf_set
919 rpgfa => basis_set_a%pgf_radius
920 set_radius_a => basis_set_a%set_radius
921 scon_a => basis_set_a%scon
[all …]
H A Dxas_tdp_integrals.F507 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
508 first_sgfa => basis_set_a%first_sgf
509 la_max => basis_set_a%lmax
510 la_min => basis_set_a%lmin
511 npgfa => basis_set_a%npgf
512 nseta = basis_set_a%nset
513 nsgfa => basis_set_a%nsgf_set
514 zeta => basis_set_a%zet
515 rpgf_a => basis_set_a%pgf_radius
516 set_radius_a => basis_set_a%set_radius
[all …]
H A Dqs_loc_utils.F783 IF (ASSOCIATED(basis_set_a)) THEN
799 first_sgfa => basis_set_a%first_sgf
800 la_max => basis_set_a%lmax
801 la_min => basis_set_a%lmin
802 npgfa => basis_set_a%npgf
803 nseta = basis_set_a%nset
804 nsgfa => basis_set_a%nsgf_set
805 rpgfa => basis_set_a%pgf_radius
806 set_radius_a => basis_set_a%set_radius
807 sphi_a => basis_set_a%sphi
[all …]
H A Dkpoint_coulomb_2c.F349 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b local
353 NULLIFY (basis_set_a, basis_set_b, data_block)
374 CALL get_qs_kind(qs_kind=qs_kind_set(kind_a), basis_set=basis_set_a, basis_type=basis_type)
382 CALL contraction_matrix_shg(basis_set_a, contr_a)
388 … fba=basis_set_a, fbb=basis_set_b, scona_shg=contr_a, sconb_shg=contr_b, omega=cutoff, &
H A Dxtb_matrices.F508 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
514 first_sgfa => basis_set_a%first_sgf
515 la_max => basis_set_a%lmax
516 la_min => basis_set_a%lmin
517 npgfa => basis_set_a%npgf
518 nseta = basis_set_a%nset
519 nsgfa => basis_set_a%nsgf_set
520 rpgfa => basis_set_a%pgf_radius
521 set_radius_a => basis_set_a%set_radius
522 scon_a => basis_set_a%scon
[all …]
H A Dqs_ks_atom.F148 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b, orb_basis local
258 CALL get_qs_kind(my_kind_set(ikind), basis_set=basis_set_a)
259 IF (ASSOCIATED(basis_set_a)) THEN
260 basis_set_list(ikind)%gto_basis_set => basis_set_a
354 basis_set_a => basis_set_list(ikind)%gto_basis_set
355 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_efield_berry.F454 la_max => basis_set_a%lmax
455 la_min => basis_set_a%lmin
456 npgfa => basis_set_a%npgf
457 nseta = basis_set_a%nset
462 zeta => basis_set_a%zet
940 la_max => basis_set_a%lmax
941 la_min => basis_set_a%lmin
942 npgfa => basis_set_a%npgf
943 nseta = basis_set_a%nset
947 sphi_a => basis_set_a%sphi
[all …]
H A Dmp2_eri_gpw.F194 TYPE(gto_basis_set_type), POINTER :: basis_set_a local
251 first_sgfa => basis_set_a%first_sgf
252 la_max => basis_set_a%lmax
253 la_min => basis_set_a%lmin
254 npgfa => basis_set_a%npgf
255 nseta = basis_set_a%nset
256 nsgfa => basis_set_a%nsgf_set
257 rpgfa => basis_set_a%pgf_radius
258 set_radius_a => basis_set_a%set_radius
259 sphi_a => basis_set_a%sphi
[all …]
H A Dcore_ppl.F175 IF (ASSOCIATED(basis_set_a)) THEN
239 first_sgfa => basis_set_a%first_sgf
240 la_max => basis_set_a%lmax
241 la_min => basis_set_a%lmin
242 npgfa => basis_set_a%npgf
243 nseta = basis_set_a%nset
244 nsgfa => basis_set_a%nsgf_set
245 rpgfa => basis_set_a%pgf_radius
246 set_radius_a => basis_set_a%set_radius
247 sphi_a => basis_set_a%sphi
[all …]
H A Dcp_dbcsr_cp2k_link.F581 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b local
589 basis_set_list_b, basis_set_a, basis_set_b, nl_iterator, &
628 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
629 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
636 nset_a = basis_set_a%nset
638 npgf_a => basis_set_a%npgf
640 nshell_a => basis_set_a%nshell
643 l_a => basis_set_a%l
645 gcc_a => basis_set_a%gcc
647 zet_a => basis_set_a%zet
[all …]
H A Dmao_basis.F100 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b local
178 NULLIFY (basis_set_a, basis_set_b)
179 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a, basis_type="ORB")
180 IF (ASSOCIATED(basis_set_a)) orb_basis_set_list(ikind)%gto_basis_set => basis_set_a
H A Dmp2_eri.F220 la_max => basis_set_a%lmax
221 la_min => basis_set_a%lmin
222 nseta = basis_set_a%nset
224 sphi_a => basis_set_a%sphi
225 zeta => basis_set_a%zet
226 npgfa => basis_set_a%npgf
760 la_max => basis_set_a%lmax
761 la_min => basis_set_a%lmin
762 npgfa => basis_set_a%npgf
763 nseta = basis_set_a%nset
[all …]
H A Dmp2_ri_grad.F499 la_max => basis_set_a%lmax
500 la_min => basis_set_a%lmin
501 npgfa => basis_set_a%npgf
502 nseta = basis_set_a%nset
506 sphi_a => basis_set_a%sphi
507 zeta => basis_set_a%zet
737 la_max => basis_set_a%lmax
738 la_min => basis_set_a%lmin
739 npgfa => basis_set_a%npgf
740 nseta = basis_set_a%nset
[all …]
H A Dxtb_coulomb.F909 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
913 first_sgfa => basis_set_a%first_sgf
914 la_max => basis_set_a%lmax
915 la_min => basis_set_a%lmin
916 npgfa => basis_set_a%npgf
917 nseta = basis_set_a%nset
918 nsgfa => basis_set_a%nsgf_set
919 rpgfa => basis_set_a%pgf_radius
920 set_radius_a => basis_set_a%set_radius
921 scon_a => basis_set_a%scon
[all …]
H A Dqs_loc_utils.F753 IF (ASSOCIATED(basis_set_a)) THEN
769 first_sgfa => basis_set_a%first_sgf
770 la_max => basis_set_a%lmax
771 la_min => basis_set_a%lmin
772 npgfa => basis_set_a%npgf
773 nseta = basis_set_a%nset
774 nsgfa => basis_set_a%nsgf_set
775 rpgfa => basis_set_a%pgf_radius
776 set_radius_a => basis_set_a%set_radius
777 sphi_a => basis_set_a%sphi
[all …]
H A Dkpoint_coulomb_2c.F349 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b local
353 NULLIFY (basis_set_a, basis_set_b, data_block)
374 CALL get_qs_kind(qs_kind=qs_kind_set(kind_a), basis_set=basis_set_a, basis_type=basis_type)
382 CALL contraction_matrix_shg(basis_set_a, contr_a)
388 … fba=basis_set_a, fbb=basis_set_b, scona_shg=contr_a, sconb_shg=contr_b, omega=cutoff, &
H A Dmp2_integrals.F2124 la_max => basis_set_a%lmax
2125 la_min => basis_set_a%lmin
2126 npgfa => basis_set_a%npgf
2127 nseta = basis_set_a%nset
2131 sphi_a => basis_set_a%sphi
2132 zeta => basis_set_a%zet
2823 la_max => basis_set_a%lmax
2824 la_min => basis_set_a%lmin
2825 npgfa => basis_set_a%npgf
2826 nseta = basis_set_a%nset
[all …]
H A Dxtb_matrices.F507 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
513 first_sgfa => basis_set_a%first_sgf
514 la_max => basis_set_a%lmax
515 la_min => basis_set_a%lmin
516 npgfa => basis_set_a%npgf
517 nseta = basis_set_a%nset
518 nsgfa => basis_set_a%nsgf_set
519 rpgfa => basis_set_a%pgf_radius
520 set_radius_a => basis_set_a%set_radius
521 scon_a => basis_set_a%scon
[all …]

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