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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dai_coulomb_test.F52 lc_min, ll, n, npgfa, npgfb, npgfc, & local
97 npgfa = 4
101 n = MAX(npgfa, npgfb, npgfc, npgfd)
103 ALLOCATE (zeta(npgfa), zetb(npgfb), zetc(npgfc), zetd(npgfd), rpgf(n))
105 zeta(1:npgfa) = 0.5_dp
128 ALLOCATE (f(0:2*l + 2), v(npgfa*ll, npgfc*ll, 2*l + 1), vac(npgfa*ll, npgfc*ll))
133 …CALL coulomb2(la_max, npgfa, zeta, rpgf, la_min, lc_max, npgfc, zetc, rpgf, lc_min, rc, rac2, vac,…
137 perf = REAL(ii*nco(l)**2, KIND=dp)*1.e-6_dp*REAL(npgfa*npgfc, KIND=dp)/t
H A Dai_overlap_ppl.F90 SUBROUTINE ppl_integral(la_max_set, la_min_set, npgfa, rpgfa, zeta, & argument
93 INTEGER, INTENT(IN) :: la_max_set, la_min_set, npgfa local
134 ALLOCATE (auxint(0:mmax, npgfa*npgfb))
139 DO ipgf = 1, npgfa
163 CALL os_3center(la_max_set, la_min_set, npgfa, rpgfa, zeta, &
198 SUBROUTINE ppl_integral_ri(la_max_set, la_min_set, npgfa, rpgfa, zeta, & argument
232 ALLOCATE (auxint(0:mmax, npgfa))
236 DO ipgf = 1, npgfa
250 CALL os_2center(la_max_set, la_min_set, npgfa, rpgfa, zeta, &
253 CALL os_2center(la_max_set, la_min_set, npgfa, rpgfa, zeta, &
[all …]
H A Dai_derivatives.F78 SUBROUTINE dabdr(la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, rpgfb, lb_min, & argument
80 INTEGER, INTENT(IN) :: la_max, npgfa local
104 DO ipgf = 1, npgfa
227 SUBROUTINE adbdr(la_max, npgfa, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, & argument
229 INTEGER, INTENT(IN) :: la_max, npgfa local
251 DO ipgf = 1, npgfa
363 SUBROUTINE dabdr_noscreen(la_max, npgfa, zeta, lb_max, npgfb, ab, dabdx, dabdy, dabdz) argument
364 INTEGER, INTENT(IN) :: la_max, npgfa local
385 DO ipgf = 1, npgfa
H A Dai_fermi_contact.F68 SUBROUTINE fermi_contact(la_max, la_min, npgfa, rpgfa, zeta, & argument
71 INTEGER, INTENT(IN) :: la_max, la_min, npgfa local
96 DO ipgf = 1, npgfa
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dai_coulomb_test.F52 lc_min, ll, n, npgfa, npgfb, npgfc, & local
97 npgfa = 4
101 n = MAX(npgfa, npgfb, npgfc, npgfd)
103 ALLOCATE (zeta(npgfa), zetb(npgfb), zetc(npgfc), zetd(npgfd), rpgf(n))
105 zeta(1:npgfa) = 0.5_dp
128 ALLOCATE (f(0:2*l + 2), v(npgfa*ll, npgfc*ll, 2*l + 1), vac(npgfa*ll, npgfc*ll))
133 …CALL coulomb2(la_max, npgfa, zeta, rpgf, la_min, lc_max, npgfc, zetc, rpgf, lc_min, rc, rac2, vac,…
137 perf = REAL(ii*nco(l)**2, KIND=dp)*1.e-6_dp*REAL(npgfa*npgfc, KIND=dp)/t
H A Dai_overlap_ppl.F90 SUBROUTINE ppl_integral(la_max_set, la_min_set, npgfa, rpgfa, zeta, & argument
93 INTEGER, INTENT(IN) :: la_max_set, la_min_set, npgfa local
134 ALLOCATE (auxint(0:mmax, npgfa*npgfb))
139 DO ipgf = 1, npgfa
163 CALL os_3center(la_max_set, la_min_set, npgfa, rpgfa, zeta, &
198 SUBROUTINE ppl_integral_ri(la_max_set, la_min_set, npgfa, rpgfa, zeta, & argument
232 ALLOCATE (auxint(0:mmax, npgfa))
236 DO ipgf = 1, npgfa
250 CALL os_2center(la_max_set, la_min_set, npgfa, rpgfa, zeta, &
253 CALL os_2center(la_max_set, la_min_set, npgfa, rpgfa, zeta, &
[all …]
H A Dai_derivatives.F78 SUBROUTINE dabdr(la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, rpgfb, lb_min, & argument
80 INTEGER, INTENT(IN) :: la_max, npgfa local
104 DO ipgf = 1, npgfa
227 SUBROUTINE adbdr(la_max, npgfa, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, & argument
229 INTEGER, INTENT(IN) :: la_max, npgfa local
251 DO ipgf = 1, npgfa
363 SUBROUTINE dabdr_noscreen(la_max, npgfa, zeta, lb_max, npgfb, ab, dabdx, dabdy, dabdz) argument
364 INTEGER, INTENT(IN) :: la_max, npgfa local
385 DO ipgf = 1, npgfa
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/shg_int/
H A Ds_contract_shg.F75 DO ipgfa = 1, npgfa
157 DO ipgfa = 1, npgfa
382 DO ipgfa = 1, npgfa
621 DO ipgfa = 1, npgfa
682 DO ipgfa = 1, npgfa
746 DO ipgfa = 1, npgfa
812 DO ipgfa = 1, npgfa
882 DO ipgfa = 1, npgfa
951 DO ipgfa = 1, npgfa
999 CALL dgemm("T", "N", npgfb*nds, nshella, npgfa, 1._dp, swork, npgfa, scona, npgfa, &
[all …]
H A Dgeneric_shg_integrals.F458 npgfa => fba%npgf
481 npgfa_set = MAXVAL(npgfa)
579 npgfa => fba%npgf
600 npgfa_set = MAXVAL(npgfa)
708 npgfa => fba%npgf
729 npgfa_set = MAXVAL(npgfa)
830 NULLIFY (la_max, lb_max, lcb_max, npgfa, npgfb, npgfcb)
839 npgfa => oba%npgf
872 npgfa_set = MAXVAL(npgfa)
1151 npgfa => oba%npgf
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/shg_int/
H A Ds_contract_shg.F75 DO ipgfa = 1, npgfa
157 DO ipgfa = 1, npgfa
382 DO ipgfa = 1, npgfa
621 DO ipgfa = 1, npgfa
682 DO ipgfa = 1, npgfa
746 DO ipgfa = 1, npgfa
812 DO ipgfa = 1, npgfa
882 DO ipgfa = 1, npgfa
951 DO ipgfa = 1, npgfa
999 CALL dgemm("T", "N", npgfb*nds, nshella, npgfa, 1._dp, swork, npgfa, scona, npgfa, &
[all …]
H A Dgeneric_shg_integrals.F458 npgfa => fba%npgf
481 npgfa_set = MAXVAL(npgfa)
579 npgfa => fba%npgf
600 npgfa_set = MAXVAL(npgfa)
708 npgfa => fba%npgf
729 npgfa_set = MAXVAL(npgfa)
830 NULLIFY (la_max, lb_max, lcb_max, npgfa, npgfb, npgfcb)
839 npgfa => oba%npgf
872 npgfa_set = MAXVAL(npgfa)
1151 npgfa => oba%npgf
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dgeneric_os_integrals.F168 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, &
175 npgfa => fba%npgf
208 ncoa = npgfa(iset)*ncoset(la_max(iset))
209 ncoap = npgfa(iset)*ncoset(la_max(iset) + 1)
303 npgfa => fba%npgf
430 npgfa => fba%npgf
544 npgfa => oba%npgf
706 npgfa => oba%npgf
858 npgfa => oba%npgf
893 ncoa1 = npgfa(iset)*ncoset(la_max(iset))
[all …]
H A Dhfx_screening_methods.F74 npgfa, npgfb, & argument
94 DO ipgf = 1, npgfa
370 NULLIFY (la_max, la_min, npgfa, zeta)
374 npgfa => basis_parameter(ikind)%npgf
409 DO ipgf = 1, npgfa(iset)
471 NULLIFY (la_max, la_min, npgfa, zeta)
484 npgfa => basis_parameter(ikind)%npgf
563 NULLIFY (la_max, la_min, npgfa, zeta)
567 npgfa => basis_parameter(ikind)%npgf
723 npgfa => basis_parameter(ikind)%npgf
[all …]
H A Dcommutator_rkinetic.F82 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local
143 npgfa => basis_set_a%npgf
193 ncoa = npgfa(iset)*(ncoset(la_max(iset)) - ncoset(la_min(iset) - 1))
204 … ltab = MAX(npgfa(iset)*ncoset(la_max(iset) + 1), npgfb(jset)*ncoset(lb_max(jset) + 1))
206 … CALL kinetic(la_max(iset) + 1, la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
210 CALL comab_opr(la_max(iset), npgfa(iset), rpgfa(:, iset), la_min(iset), &
286 SUBROUTINE comab_opr(la_max, npgfa, rpgfa, la_min, lb_max, npgfb, rpgfb, lb_min, & argument
288 INTEGER, INTENT(IN) :: la_max, npgfa local
309 DO ipgf = 1, npgfa
H A Dqs_operators_ao.F159 npgfa => basis_set_a%npgf
208 ncoa = npgfa(iset)*ncoset(la_max(iset))
332 DO ipgf = 1, npgfa
515 npgfa => basis_set_a%npgf
565 ncoa = npgfa(iset)*ncoset(la_max(iset))
700 DO ipgf = 1, npgfa
893 npgfa => basis_set_a%npgf
956 ncoa = npgfa(iset)*ncoset(la_max(iset))
1171 npgfa => basis_set_a%npgf
1450 npgfa => basis_set_a%npgf
[all …]
H A Dcore_ae.F97 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local
188 npgfa => basis_set_a%npgf
240 ncoa = npgfa(iset)*ncoset(la_max(iset))
295 ncoa = npgfa(iset)*ncoset(la_max(iset))
308 na_plus = npgfa(iset)*ncoset(la_max(iset) + nder)
313 … la_max(iset) + nder, npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
323 la_max(iset), la_min(iset), npgfa(iset), zeta(:, iset), &
350 la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
361 ncoa = npgfa(iset)*ncoset(la_max(iset))
437 INTEGER, INTENT(IN) :: nder, la_max, la_min, npgfa local
[all …]
H A Dqs_overlap.F142 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local
290 npgfa => basis_set_a%npgf
364 ncoa = npgfa(iset)*ncoset(la_max(iset))
365 n1 = npgfa(iset)*(ncoset(la_max(iset)) - ncoset(la_min(iset) - 1))
486 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local
570 npgfa => basis_set_a%npgf
613 ncoa = npgfa(iset)*ncoset(la_max(iset))
614 n1 = npgfa(iset)*(ncoset(la_max(iset)) - ncoset(la_min(iset) - 1))
750 npgfa => basis_set_a%npgf
807 ncoa = npgfa(iset)*ncoset(la_max(iset))
[all …]
H A Dqs_integrate_potential_single.F738 npgf=npgfa, &
762 m1 = MAXVAL(npgfa(1:nseta))
768 DO ipgf = 1, npgfa(iset)
798 IF (ANY(map_it(1:npgfa(iset)))) THEN
816 DO ipgf = 1, npgfa(iset)
1000 m1 = MAXVAL(npgfa(1:nseta))
1010 DO ipgf = 1, npgfa(iset)
1011 DO jpgf = 1, npgfa(jset)
1043 IF (ANY(map_it2(1:npgfa(iset), 1:npgfa(jset)))) THEN
1056 DO ipgf = 1, npgfa(iset)
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dgeneric_os_integrals.F168 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, &
175 npgfa => fba%npgf
208 ncoa = npgfa(iset)*ncoset(la_max(iset))
209 ncoap = npgfa(iset)*ncoset(la_max(iset) + 1)
303 npgfa => fba%npgf
430 npgfa => fba%npgf
544 npgfa => oba%npgf
706 npgfa => oba%npgf
858 npgfa => oba%npgf
893 ncoa1 = npgfa(iset)*ncoset(la_max(iset))
[all …]
H A Dhfx_screening_methods.F74 npgfa, npgfb, & argument
94 DO ipgf = 1, npgfa
370 NULLIFY (la_max, la_min, npgfa, zeta)
374 npgfa => basis_parameter(ikind)%npgf
409 DO ipgf = 1, npgfa(iset)
471 NULLIFY (la_max, la_min, npgfa, zeta)
484 npgfa => basis_parameter(ikind)%npgf
563 NULLIFY (la_max, la_min, npgfa, zeta)
567 npgfa => basis_parameter(ikind)%npgf
723 npgfa => basis_parameter(ikind)%npgf
[all …]
H A Dcommutator_rkinetic.F82 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local
143 npgfa => basis_set_a%npgf
193 ncoa = npgfa(iset)*(ncoset(la_max(iset)) - ncoset(la_min(iset) - 1))
204 … ltab = MAX(npgfa(iset)*ncoset(la_max(iset) + 1), npgfb(jset)*ncoset(lb_max(jset) + 1))
206 … CALL kinetic(la_max(iset) + 1, la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
210 CALL comab_opr(la_max(iset), npgfa(iset), rpgfa(:, iset), la_min(iset), &
286 SUBROUTINE comab_opr(la_max, npgfa, rpgfa, la_min, lb_max, npgfb, rpgfb, lb_min, & argument
288 INTEGER, INTENT(IN) :: la_max, npgfa local
309 DO ipgf = 1, npgfa
H A Dqs_operators_ao.F159 npgfa => basis_set_a%npgf
208 ncoa = npgfa(iset)*ncoset(la_max(iset))
332 DO ipgf = 1, npgfa
515 npgfa => basis_set_a%npgf
565 ncoa = npgfa(iset)*ncoset(la_max(iset))
700 DO ipgf = 1, npgfa
893 npgfa => basis_set_a%npgf
956 ncoa = npgfa(iset)*ncoset(la_max(iset))
1171 npgfa => basis_set_a%npgf
1450 npgfa => basis_set_a%npgf
[all …]
H A Dcore_ae.F103 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local
239 npgfa => basis_set_a%npgf
291 ncoa = npgfa(iset)*ncoset(la_max(iset))
343 ncoa = npgfa(iset)*ncoset(la_max(iset))
356 na_plus = npgfa(iset)*ncoset(la_max(iset) + nder)
361 … la_max(iset) + nder, npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
371 la_max(iset), la_min(iset), npgfa(iset), zeta(:, iset), &
394 la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
405 ncoa = npgfa(iset)*ncoset(la_max(iset))
509 INTEGER, INTENT(IN) :: nder, la_max, la_min, npgfa local
[all …]
H A Dqs_overlap.F188 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local
353 npgfa => basis_set_a%npgf
427 ncoa = npgfa(iset)*ncoset(la_max(iset))
428 n1 = npgfa(iset)*(ncoset(la_max(iset)) - ncoset(la_min(iset) - 1))
573 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local
667 npgfa => basis_set_a%npgf
710 ncoa = npgfa(iset)*ncoset(la_max(iset))
711 n1 = npgfa(iset)*(ncoset(la_max(iset)) - ncoset(la_min(iset) - 1))
875 npgfa => basis_set_a%npgf
922 ncoa = npgfa(iset)*ncoset(la_max(iset))
[all …]
H A Dqs_integrate_potential_single.F742 npgf=npgfa, &
766 m1 = MAXVAL(npgfa(1:nseta))
772 DO ipgf = 1, npgfa(iset)
802 IF (ANY(map_it(1:npgfa(iset)))) THEN
820 DO ipgf = 1, npgfa(iset)
998 m1 = MAXVAL(npgfa(1:nseta))
1008 DO ipgf = 1, npgfa(iset)
1009 DO jpgf = 1, npgfa(jset)
1041 IF (ANY(map_it2(1:npgfa(iset), 1:npgfa(jset)))) THEN
1054 DO ipgf = 1, npgfa(iset)
[all …]

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