/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | ai_coulomb_test.F | 52 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
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H A D | ai_overlap_ppl.F | 90 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 …]
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H A D | ai_derivatives.F | 78 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
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H A D | ai_fermi_contact.F | 68 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | ai_coulomb_test.F | 52 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
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H A D | ai_overlap_ppl.F | 90 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 …]
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H A D | ai_derivatives.F | 78 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
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/shg_int/ |
H A D | s_contract_shg.F | 75 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 …]
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H A D | generic_shg_integrals.F | 458 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/shg_int/ |
H A D | s_contract_shg.F | 75 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 …]
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H A D | generic_shg_integrals.F | 458 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | generic_os_integrals.F | 168 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 …]
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H A D | hfx_screening_methods.F | 74 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 …]
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H A D | commutator_rkinetic.F | 82 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
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H A D | qs_operators_ao.F | 159 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 …]
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H A D | core_ae.F | 97 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 …]
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H A D | qs_overlap.F | 142 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 …]
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H A D | qs_integrate_potential_single.F | 738 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | generic_os_integrals.F | 168 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 …]
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H A D | hfx_screening_methods.F | 74 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 …]
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H A D | commutator_rkinetic.F | 82 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
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H A D | qs_operators_ao.F | 159 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 …]
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H A D | core_ae.F | 103 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 …]
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H A D | qs_overlap.F | 188 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 …]
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H A D | qs_integrate_potential_single.F | 742 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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