/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | ai_contraction_sphi.F | 48 SUBROUTINE ab_contract(abint, sab, sphi_a, sphi_b, ncoa, ncob, nsgfa, nsgfb) argument 52 INTEGER, INTENT(IN) :: ncoa, ncob, nsgfa, nsgfb local 72 CALL dgemm("N", "N", nsgfa, nsgfb, ncob, 1._dp, cpp, nsgfa, sphi_b, msphib, 0.0_dp, & 96 SUBROUTINE abc_contract(abcint, sabc, sphi_a, sphi_b, sphi_c, ncoa, ncob, ncoc, & argument 209 CALL dgemm("N", "N", nsgfa, nsgfb, ncob, 1._dp, work_cpcc, nsgfa, sphi_b, & 248 REAL(dp), DIMENSION(nsgfa*ncob) :: cpp_buffer 267 m = nsgfa; n = ncob; k = ncoa 269 m = nsgfa; n = nsgfb; k = ncob 274 CALL libxsmm_dmmcall(xmm1, tsphi_a, sabc((i - 1)*ncoa*ncob + 1), cpp_buffer) 284 … CALL dgemm("N", "N", nsgfa, ncob, ncoa, 1.0_dp, tsphi_a, nsgfa, sabc((i - 1)*ncoa*ncob + 1), & [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/hfx_tools/contraction/templates/ |
H A D | part1 | 1 SUBROUTINE contract_generic(ncoa, ncob, ncoc, ncod, & 9 INTEGER, INTENT(IN) :: ncoa, ncob, ncoc, ncod, & 11 REAL(dp), DIMENSION(ncoa*ncob*ncoc*ncod), INTENT(IN) :: work 14 REAL(dp), DIMENSION(ncob,nsob*nl_b), INTENT(IN) :: sphi_b 19 REAL(dp), DIMENSION(ncoa* ncob*ncoc*ncod) :: buffer1, buffer2 34 imax=ncob*ncoc*ncod
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/dports/science/cp2k-data/cp2k-7.1.0/tools/hfx_tools/contraction/templates/ |
H A D | part1 | 1 SUBROUTINE contract_generic(ncoa, ncob, ncoc, ncod, & 9 INTEGER, INTENT(IN) :: ncoa, ncob, ncoc, ncod, & 11 REAL(dp), DIMENSION(ncoa*ncob*ncoc*ncod), INTENT(IN) :: work 14 REAL(dp), DIMENSION(ncob,nsob*nl_b), INTENT(IN) :: sphi_b 19 REAL(dp), DIMENSION(ncoa* ncob*ncoc*ncod) :: buffer1, buffer2 34 imax=ncob*ncoc*ncod
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | ai_contraction_sphi.F | 39 SUBROUTINE ab_contract(abint, sab, sphi_a, sphi_b, ncoa, ncob, nsgfa, nsgfb) argument 43 INTEGER, INTENT(IN) :: ncoa, ncob, nsgfa, nsgfb local 63 CALL dgemm("N", "N", nsgfa, nsgfb, ncob, 1._dp, cpp, nsgfa, sphi_b, msphib, 0.0_dp, & 87 SUBROUTINE abc_contract(abcint, sabc, sphi_a, sphi_b, sphi_c, ncoa, ncob, ncoc, & argument 92 INTEGER, INTENT(IN) :: ncoa, ncob, ncoc, nsgfa, nsgfb, nsgfc local 117 CALL dgemm("N", "N", nsgfa, nsgfb, ncob, 1._dp, cpp(:, :, i), nsgfa, sphi_b, msphib, & 147 SUBROUTINE abcd_contract(abcdint, sabcd, sphi_a, sphi_b, sphi_c, sphi_d, ncoa, ncob, & argument 154 INTEGER, INTENT(IN) :: ncoa, ncob, ncoc, ncod, nsgfa, nsgfb, & local 200 CALL dgemm("N", "N", nsgfa, nsgfb, ncob, 1._dp, work_cpcc, nsgfa, sphi_b, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | generic_os_integrals.F | 214 ncob = npgfb(jset)*ncoset(lb_max(jset)) 223 vac(ncoa, ncob), vac_plus(ncoap, ncobp), devab(ncoa, ncob, 3)) 239 vac(ncoa, ncob), vac_plus(ncoap, ncobp), devab(ncoa, ncob, 3)) 248 ncoa, ncob, nsgfa(iset), nsgfb(jset)) 371 ncoa, ncob, nsgfa(iset), nsgfb(jset)) 609 IF (ncoa*ncob*ncoc > 0) THEN 610 ALLOCATE (saba(ncoa, ncob, ncoc)) 613 ALLOCATE (sdaba(ncoa, ncob, ncoc, 3)) 771 IF (ncoa*ncob*ncoc > 0) THEN 772 ALLOCATE (sabb(ncoa, ncob, ncoc)) [all …]
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H A D | hfx_libint_interface.F | 408 REAL(dp) :: work(ncoa*ncob*ncoc*ncod, 12), work2(ncoa, ncob, ncoc, ncod, 12), & 513 DO j = 1, ncob 606 DO j = 1, ncob 630 DO j = 1, ncob 703 DO j = 1, ncob 795 DO j = 1, ncob 819 DO j = 1, ncob 1542 DO j = 1, ncob 1585 DO j = 1, ncob 1632 DO j = 1, ncob [all …]
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H A D | libint_2c_3c.F | 178 ncob = nco(lj) 183 a_mysize(1) = ncoa*ncob*ncoc 187 p1 = (k - 1)*ncob 188 DO j = 1, ncob 206 ncob = nco(lj) 214 a_mysize(1) = ncoa*ncob*ncoc 220 p2 = (p1 + i - 1)*ncob 221 DO j = 1, ncob 438 ncob = nco(lj) 440 a_mysize(1) = ncoa*ncob [all …]
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H A D | mp2_eri.F | 438 ncob = npgfb*ncoset(lb_max) 443 ALLOCATE (hab_uncontr(ncoa, ncob)); hab_uncontr(:, :) = 0.0_dp 469 CALL dgemm("N", "T", ncoa, ncob, n_hab_b, 1.0_dp, & 544 ALLOCATE (v_work(ncoa, ncob, la_max+lb_max+1)) 1151 ncob = npgfb*ncoset(lb_max) 1191 ALLOCATE (pabc_hhh(ncoa, ncob, ncoc)) 1193 ALLOCATE (pab_hh(ncoa, ncob)) 1202 CALL dgemm("N", "T", ncoa, ncob, n_habc_b, 1.0_dp, & 1313 ALLOCATE (v_work(ncoa, ncob, ncoc, la_max+lb_max+lc_max+1)) 1324 ALLOCATE (vabc(ncoa, ncob)) [all …]
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H A D | qs_o3c_methods.F | 74 jkind, jset, katom, kkind, kset, mepos, ncoa, ncob, ncoc, ni, nj, nk, nseta, nsetb, & local 207 ncob = npgfb(jset)*ncoset(lb_max(jset)) 218 IF (ncoa*ncob*ncoc > 0) THEN 219 ALLOCATE (sabc(ncoa, ncob, ncoc)) 222 ALLOCATE (sdabc(ncoa, ncob, ncoc, 3)) 224 ALLOCATE (sabdc(ncoa, ncob, ncoc, 3)) 240 ncoa, ncob, ncoc, nsgfa(iset), nsgfb(jset), nsgfc(kset)) 347 kkind, kset, m_max, max_nset, maxli, maxlj, maxlk, mepos, nbasis, ncoa, ncob, ncoc, ni, & local 573 ncob = npgfb(jset)*ncoset(lb_max(jset)) 589 ALLOCATE (sabc(ncoa, ncob, ncoc)) [all …]
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H A D | qs_efield_berry.F | 510 ncob = npgfb(jset)*ncoset(lb_max(jset)) 527 dcosab(1:ncoa, 1:ncob, i) = TRANSPOSE(dcosab(1:ncob, 1:ncoa, i)) 528 dsinab(1:ncoa, 1:ncob, i) = TRANSPOSE(dsinab(1:ncob, 1:ncoa, i)) 993 ncob = npgfb(jset)*ncoset(lb_max(jset)) 1002 ncob, nsgfb(jset), sgfb, sphi_b, ldsb, & 1010 dcosab(1:ncoa, 1:ncob, i) = TRANSPOSE(dcosab(1:ncob, 1:ncoa, i)) 1011 dsinab(1:ncoa, 1:ncob, i) = TRANSPOSE(dsinab(1:ncob, 1:ncoa, i)) 1014 ncob, nsgfb(jset), sgfb, sphi_b, ldsb, & 1185 ncob, nsgfb, sgfb, sphi_b, ldsb, & argument 1201 CALL dgemm("N", "N", ncoa, nsgfb, ncob, 1.0_dp, cosab(1, 1), ldab, & [all …]
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H A D | qs_integrate_potential_product.F | 154 maxsgf_set, na1, na2, natom, nb1, nb2, ncoa, ncob, nimages, nkind, nseta, nsetb, nthread, & local 582 ncob = npgfb(jset)*ncoset(lb_max(jset)) 590 CALL dgemm("N", "T", ncoa, ncob, nsgfb(jset), & 595 CALL dgemm("N", "N", ncob, nsgfa(iset), nsgfb(jset), & 599 CALL dgemm("N", "T", ncob, ncoa, nsgfa(iset), & 607 hab(1:ncoa, 1:ncob) = 0._dp 609 hab(1:ncob, 1:ncoa) = 0._dp 719 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 728 CALL dgemm("N", "N", ncob, nsgfa(iset), ncoa, & 732 CALL dgemm("T", "N", nsgfb(jset), nsgfa(iset), ncob, &
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H A D | qs_operators_ao.F | 215 ncob = npgfb(jset)*ncoset(lb_max(jset)) 230 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 582 ncob = npgfb(jset)*ncoset(lb_max(jset)) 597 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 961 ncob = npgfb(jset)*ncoset(lb_max(jset)) 972 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 992 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 1010 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 1233 ncob = npgfb(jset)*ncoset(lb_max(jset)) 1249 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & [all …]
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H A D | hfx_screening_methods.F | 320 jpgf, jset, la, lb, ncoa, ncob, nkind, & local 405 ncob = npgfb(jset)*ncoset(lb_max(jset)) 407 … max_contraction_b = MAXVAL((/(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)/)) 513 ncob = npgfb(jset)*ncoset(lb_max(jset)) 515 … max_contraction_b = MAXVAL((/(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)/)) 597 ncob = npgfb(jset)*ncoset(lb_max(jset)) 599 … max_contraction_b = MAXVAL((/(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)/)) 673 jpgf, jset, la, lb, ncoa, ncob, nkind, & local 752 ncob = npgfb(jset)*ncoset(lb_max(jset)) 754 … max_contraction_b = MAXVAL((/(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)/))
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H A D | qs_kinetic.F | 112 ldsab, mepos, natom, ncoa, ncob, nimg, nkind, nseta, nsetb, nthread, sgfa, sgfb local 319 ncob = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1)) 326 …decontraction(kab, pab, scon_a(:, sgfa:), ncoa, nsgfa(iset), scon_b(:, sgfb:), ncob, nsgfb(jset), & 332 CALL force_trace(force_a, dab, pab, ncoa, ncob, 3) 348 cb=scon_b(:, sgfb:), nb=ncob, mb=nsgfb(jset), &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | generic_os_integrals.F | 214 ncob = npgfb(jset)*ncoset(lb_max(jset)) 223 vac(ncoa, ncob), vac_plus(ncoap, ncobp), devab(ncoa, ncob, 3)) 239 vac(ncoa, ncob), vac_plus(ncoap, ncobp), devab(ncoa, ncob, 3)) 248 ncoa, ncob, nsgfa(iset), nsgfb(jset)) 371 ncoa, ncob, nsgfa(iset), nsgfb(jset)) 609 IF (ncoa*ncob*ncoc > 0) THEN 610 ALLOCATE (saba(ncoa, ncob, ncoc)) 613 ALLOCATE (sdaba(ncoa, ncob, ncoc, 3)) 771 IF (ncoa*ncob*ncoc > 0) THEN 772 ALLOCATE (sabb(ncoa, ncob, ncoc)) [all …]
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H A D | hfx_libint_interface.F | 408 REAL(dp) :: work(ncoa*ncob*ncoc*ncod, 12), work2(ncoa, ncob, ncoc, ncod, 12), & 513 DO j = 1, ncob 606 DO j = 1, ncob 630 DO j = 1, ncob 703 DO j = 1, ncob 795 DO j = 1, ncob 819 DO j = 1, ncob 1542 DO j = 1, ncob 1585 DO j = 1, ncob 1632 DO j = 1, ncob [all …]
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H A D | libint_2c_3c.F | 185 ncob = nco(lj) 195 p1 = (k - 1)*ncob 196 DO j = 1, ncob 207 p1 = (k - 1)*ncob 208 DO j = 1, ncob 227 ncob = nco(lj) 243 DO j = 1, ncob 255 DO j = 1, ncob 473 ncob = nco(lj) 475 a_mysize(1) = ncoa*ncob [all …]
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H A D | qs_integrate_potential_product.F | 203 nb1, nb2, ncoa, ncob, nimages, nkind, nseta, nsetb, nthread, offs_dv, sgfa, sgfb local 619 ncob = npgfb(jset)*ncoset(lb_max(jset)) 625 …pab(1:ncoa, 1:ncob) = MATMUL(work(1:ncoa, 1:nsgfb(jset)), TRANSPOSE(sphi_b(1:ncob, sgfb:sgfb + nsg… 627 … work(1:ncob, 1:nsgfa(iset)) = MATMUL(sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1), & 629 …pab(1:ncob, 1:ncoa) = MATMUL(work(1:ncob, 1:nsgfa(iset)), TRANSPOSE(sphi_a(1:ncoa, sgfa:sgfa + nsg… 634 hab(1:ncoa, 1:ncob) = 0._dp 636 hab(1:ncob, 1:ncoa) = 0._dp 755 …work(1:ncoa, 1:nsgfb(jset)) = MATMUL(hab(1:ncoa, 1:ncob), sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) -… 760 …work(1:ncob, 1:nsgfa(iset)) = MATMUL(hab(1:ncob, 1:ncoa), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) -… 763 … MATMUL(TRANSPOSE(sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1)), work(1:ncob, 1:nsgfa(iset)))
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H A D | mp2_eri.F | 437 ncob = npgfb*ncoset(lb_max) 442 ALLOCATE (hab_uncontr(ncoa, ncob)); hab_uncontr(:, :) = 0.0_dp 468 CALL dgemm("N", "T", ncoa, ncob, n_hab_b, 1.0_dp, & 543 ALLOCATE (v_work(ncoa, ncob, la_max + lb_max + 1)) 1150 ncob = npgfb*ncoset(lb_max) 1190 ALLOCATE (pabc_hhh(ncoa, ncob, ncoc)) 1192 ALLOCATE (pab_hh(ncoa, ncob)) 1201 CALL dgemm("N", "T", ncoa, ncob, n_habc_b, 1.0_dp, & 1323 ALLOCATE (vabc(ncoa, ncob)) 1366 ncoa, ncob, ncoc, nsgfa, nsgfb, nsgfc) [all …]
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H A D | qs_o3c_methods.F | 55 jkind, jset, katom, kkind, kset, mepos, ncoa, ncob, ncoc, ni, nj, nk, nseta, nsetb, & local 188 ncob = npgfb(jset)*ncoset(lb_max(jset)) 199 IF (ncoa*ncob*ncoc > 0) THEN 200 ALLOCATE (sabc(ncoa, ncob, ncoc)) 203 ALLOCATE (sdabc(ncoa, ncob, ncoc, 3)) 205 ALLOCATE (sabdc(ncoa, ncob, ncoc, 3)) 221 ncoa, ncob, ncoc, nsgfa(iset), nsgfb(jset), nsgfc(kset)) 228 … ncoa, ncob, ncoc, nsgfa(iset), nsgfb(jset), nsgfc(kset)) 233 … ncoa, ncob, ncoc, nsgfa(iset), nsgfb(jset), nsgfc(kset))
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H A D | qs_efield_berry.F | 510 ncob = npgfb(jset)*ncoset(lb_max(jset)) 527 dcosab(1:ncoa, 1:ncob, i) = TRANSPOSE(dcosab(1:ncob, 1:ncoa, i)) 528 dsinab(1:ncoa, 1:ncob, i) = TRANSPOSE(dsinab(1:ncob, 1:ncoa, i)) 993 ncob = npgfb(jset)*ncoset(lb_max(jset)) 1002 ncob, nsgfb(jset), sgfb, sphi_b, ldsb, & 1010 dcosab(1:ncoa, 1:ncob, i) = TRANSPOSE(dcosab(1:ncob, 1:ncoa, i)) 1011 dsinab(1:ncoa, 1:ncob, i) = TRANSPOSE(dsinab(1:ncob, 1:ncoa, i)) 1014 ncob, nsgfb(jset), sgfb, sphi_b, ldsb, & 1185 ncob, nsgfb, sgfb, sphi_b, ldsb, & argument 1201 CALL dgemm("N", "N", ncoa, nsgfb, ncob, 1.0_dp, cosab(1, 1), ldab, & [all …]
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H A D | core_ae.F | 100 ncob, nij, nkind, nseta, nsetb, nthread, sgfa, sgfb, slot local 294 ncob = npgfb(jset)*ncoset(lb_max(jset)) 305 pab(1:ncoa, 1:ncob, nij) = MATMUL(work(1:ncoa, 1:nsgfb(jset)), & 306 … TRANSPOSE(sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))) 347 ncob = npgfb(jset)*ncoset(lb_max(jset)) 408 ncob = npgfb(jset)*ncoset(lb_max(jset)) 413 work(1:ncoa, 1:nsgfb(jset)) = MATMUL(hab(1:ncoa, 1:ncob, nij), & 414 sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
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H A D | qs_operators_ao.F | 215 ncob = npgfb(jset)*ncoset(lb_max(jset)) 230 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 582 ncob = npgfb(jset)*ncoset(lb_max(jset)) 597 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 961 ncob = npgfb(jset)*ncoset(lb_max(jset)) 972 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 992 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 1010 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 1233 ncob = npgfb(jset)*ncoset(lb_max(jset)) 1249 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & [all …]
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H A D | hfx_screening_methods.F | 320 jpgf, jset, la, lb, ncoa, ncob, nkind, & local 405 ncob = npgfb(jset)*ncoset(lb_max(jset)) 407 … max_contraction_b = MAXVAL((/(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)/)) 513 ncob = npgfb(jset)*ncoset(lb_max(jset)) 515 … max_contraction_b = MAXVAL((/(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)/)) 597 ncob = npgfb(jset)*ncoset(lb_max(jset)) 599 … max_contraction_b = MAXVAL((/(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)/)) 673 jpgf, jset, la, lb, ncoa, ncob, nkind, & local 752 ncob = npgfb(jset)*ncoset(lb_max(jset)) 754 … max_contraction_b = MAXVAL((/(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)/))
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H A D | ec_efield_local.F | 158 jatom, jkind, jset, ldab, natom, ncoa, ncob, nkind, nseta, nsetb, sgfa, sgfb local 322 ncob = npgfb(jset)*ncoset(lb_max(jset)) 325 ldab = MAX(ncoa, ncob) 326 ALLOCATE (work(ldab, ldab), pmat(ncoa, ncob)) 347 CALL dgemm("N", "T", ncoa, ncob, nsgfb(jset), &
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