/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 71 CALL dgemm("T", "N", nsgfa, m2, ncoa, 1._dp, sphi_a, msphia, sab, m1, 0.0_dp, cpp, nsgfa) 96 SUBROUTINE abc_contract(abcint, sabc, sphi_a, sphi_b, sphi_c, ncoa, ncob, ncoc, & argument 156 SUBROUTINE abcd_contract(abcdint, sabcd, sphi_a, sphi_b, sphi_c, sphi_d, ncoa, ncob, & argument 197 CALL dgemm("T", "N", nsgfa, m2*m3*m4, ncoa, 1._dp, sphi_a, msphia, sabcd, m1, & 242 SUBROUTINE libxsmm_abc_contract(abcint, sabc, tsphi_a, sphi_b, sphi_c, ncoa, ncob, ncoc, & argument 267 m = nsgfa; n = ncob; k = ncoa 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 13 REAL(dp), DIMENSION(ncoa,nsoa*nl_a), INTENT(IN) :: sphi_a 19 REAL(dp), DIMENSION(ncoa* ncob*ncoc*ncod) :: buffer1, buffer2 36 kmax=ncoa
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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 13 REAL(dp), DIMENSION(ncoa,nsoa*nl_a), INTENT(IN) :: sphi_a 19 REAL(dp), DIMENSION(ncoa* ncob*ncoc*ncod) :: buffer1, buffer2 36 kmax=ncoa
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/hfx_tools/contraction/ |
H A D | create | 197 ncoa=${nco[$a]} 224 sed "s/nco(n_a)/$ncoa/g" templates/subroutine_specific > tmp 259 ncoa=${nco[$a]} 261 echo " CASE($ncoa)" >> tmp 273 ncoa=${nco[$a]} 275 echo " CASE($ncoa)" >> tmp 287 ncoa=${nco[$a]} 289 echo " CASE($ncoa)" >> tmp 301 ncoa=${nco[$a]} 303 echo " CASE($ncoa)" >> tmp
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/dports/science/cp2k-data/cp2k-7.1.0/tools/hfx_tools/contraction/ |
H A D | create | 197 ncoa=${nco[$a]} 224 sed "s/nco(n_a)/$ncoa/g" templates/subroutine_specific > tmp 259 ncoa=${nco[$a]} 261 echo " CASE($ncoa)" >> tmp 273 ncoa=${nco[$a]} 275 echo " CASE($ncoa)" >> tmp 287 ncoa=${nco[$a]} 289 echo " CASE($ncoa)" >> tmp 301 ncoa=${nco[$a]} 303 echo " CASE($ncoa)" >> tmp
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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 62 CALL dgemm("T", "N", nsgfa, m2, ncoa, 1._dp, sphi_a, msphia, sab, m1, 0.0_dp, cpp, nsgfa) 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 115 CALL dgemm("T", "N", nsgfa, m2*m3, ncoa, 1._dp, sphi_a, msphia, sabc, m1, 0.0_dp, cpp, nsgfa) 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 188 CALL dgemm("T", "N", nsgfa, m2*m3*m4, ncoa, 1._dp, sphi_a, msphia, sabcd, m1, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | generic_os_integrals.F | 208 ncoa = npgfa(iset)*ncoset(la_max(iset)) 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), & 511 DO i = 1, ncoa 535 DO i = 1, ncoa 608 DO i = 1, ncoa 701 DO i = 1, ncoa 725 DO i = 1, ncoa 797 DO i = 1, ncoa 1540 DO i = 1, ncoa 1587 DO i = 1, ncoa 1630 DO i = 1, ncoa [all …]
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H A D | mp2_eri.F | 437 ncoa = npgfa*ncoset(la_max) 466 ALLOCATE (pab_hs(ncoa, n_hab_b)); ALLOCATE (pab_hh(ncoa, ncob)) 470 pab_hs, ncoa, sphi_b(1, sphi_b_start), SIZE(sphi_b, 1), 0.0_dp, pab_hh, ncoa) 1150 ncoa = npgfa*ncoset(la_max) 1190 ALLOCATE (pabc_hsh(ncoa, n_habc_b, ncoc)) 1191 ALLOCATE (pabc_hhh(ncoa, ncob, ncoc)) 1192 ALLOCATE (pab_hs(ncoa, n_habc_b)) 1193 ALLOCATE (pab_hh(ncoa, ncob)) 1198 …pabc_hss, ncoa*n_habc_b, sphi_c(1, sphi_c_start), SIZE(sphi_c, 1), 0.0_dp, pabc_hsh, ncoa*n_habc_b) 1203 … pab_hs, ncoa, sphi_b(1, sphi_b_start), SIZE(sphi_b, 1), 0.0_dp, pab_hh, ncoa) [all …]
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H A D | libint_2c_3c.F | 175 ncoa = nco(li) 183 a_mysize(1) = ncoa*ncob*ncoc 189 p2 = (p1 + j - 1)*ncoa 190 DO i = 1, ncoa 209 ncoa = nco(li) 218 p1 = (k - 1)*ncoa 219 DO i = 1, ncoa 435 ncoa = nco(li) 440 a_mysize(1) = ncoa*ncob 444 p1 = (j - 1)*ncoa [all …]
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H A D | qs_operators_ao.F | 208 ncoa = npgfa(iset)*ncoset(la_max(iset)) 230 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 565 ncoa = npgfa(iset)*ncoset(la_max(iset)) 597 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 956 ncoa = npgfa(iset)*ncoset(la_max(iset)) 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, & 1228 ncoa = npgfa(iset)*ncoset(la_max(iset)) 1249 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & [all …]
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H A D | core_ppl.F | 292 ncoa = npgfa(iset)*ncoset(la_max(iset)) 300 CALL dgemm("N", "N", ncoa, nsgfb(jset), nsgfa(iset), & 311 CALL dgemm("N", "T", ncoa, ncob, nsgfb(jset), & 384 ncoa = npgfa(iset)*ncoset(la_max(iset)) 445 ncoa = npgfa(iset)*ncoset(la_max(iset)) 451 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 458 CALL dgemm("T", "N", nsgfa(iset), nsgfb(jset), ncoa, & 463 CALL dgemm("T", "N", nsgfb(jset), nsgfa(iset), ncoa, & 707 ncoa = npgfa(iset)*ncoset(la_max(iset)) 708 bcon => sphi_a(1:ncoa, sgfa:sgfb) [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 206 ncoa = npgfa(iset)*ncoset(la_max(iset)) 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)) 486 ncoa = basis_set%npgf(iset)*ncoset(basis_set%lmax(iset)) 491 MAXVAL((/(SUM(ABS(basis_set%sphi(1:ncoa, i))), i=sgfa, egfa)/)) 568 ncoa = npgfa(iset)*ncoset(la_max(iset)) 589 ALLOCATE (sabc(ncoa, ncob, ncoc)) [all …]
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H A D | kg_tnadd_mat.F | 103 maxco, maxder, maxl, maxlgto, maxnset, maxpol, maxsgf, mepos, natom, ncoa, ncob, nder, & local 313 ncoa = npgfa(iset)*ncoset(la_max(iset)) 321 CALL dgemm("N", "N", ncoa, nsgfb(jset), nsgfa(iset), & 326 CALL dgemm("N", "T", ncoa, nsgfb(jset), nsgfa(iset), & 332 CALL dgemm("N", "T", ncoa, ncob, nsgfb(jset), & 376 ncoa = npgfa(iset)*ncoset(la_max(iset)) 438 ncoa = npgfa(iset)*ncoset(la_max(iset)) 444 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 451 CALL dgemm("T", "N", nsgfa(iset), nsgfb(jset), ncoa, & 456 CALL dgemm("T", "N", nsgfb(jset), nsgfa(iset), ncoa, &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | generic_os_integrals.F | 208 ncoa = npgfa(iset)*ncoset(la_max(iset)) 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), & 511 DO i = 1, ncoa 535 DO i = 1, ncoa 608 DO i = 1, ncoa 701 DO i = 1, ncoa 725 DO i = 1, ncoa 797 DO i = 1, ncoa 1540 DO i = 1, ncoa 1587 DO i = 1, ncoa 1630 DO i = 1, ncoa [all …]
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H A D | libint_2c_3c.F | 182 ncoa = nco(li) 198 DO i = 1, ncoa 210 DO i = 1, ncoa 230 ncoa = nco(li) 240 p1 = (k - 1)*ncoa 241 DO i = 1, ncoa 253 DO i = 1, ncoa 470 ncoa = nco(li) 475 a_mysize(1) = ncoa*ncob 479 p1 = (j - 1)*ncoa [all …]
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H A D | mp2_eri.F | 436 ncoa = npgfa*ncoset(la_max) 465 ALLOCATE (pab_hs(ncoa, n_hab_b)); ALLOCATE (pab_hh(ncoa, ncob)) 469 pab_hs, ncoa, sphi_b(1, sphi_b_start), SIZE(sphi_b, 1), 0.0_dp, pab_hh, ncoa) 1149 ncoa = npgfa*ncoset(la_max) 1189 ALLOCATE (pabc_hsh(ncoa, n_habc_b, ncoc)) 1190 ALLOCATE (pabc_hhh(ncoa, ncob, ncoc)) 1191 ALLOCATE (pab_hs(ncoa, n_habc_b)) 1192 ALLOCATE (pab_hh(ncoa, ncob)) 1197 …pabc_hss, ncoa*n_habc_b, sphi_c(1, sphi_c_start), SIZE(sphi_c, 1), 0.0_dp, pabc_hsh, ncoa*n_habc_b) 1202 … pab_hs, ncoa, sphi_b(1, sphi_b_start), SIZE(sphi_b, 1), 0.0_dp, pab_hh, ncoa) [all …]
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H A D | core_ppl.F | 317 ncoa = npgfa(iset)*ncoset(la_max(iset)) 325 … work(1:ncoa, 1:nsgfb(jset)) = MATMUL(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), & 328 … work(1:ncoa, 1:nsgfb(jset)) = MATMUL(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), & 332 pab(1:ncoa, 1:ncob, iset, jset) = MATMUL(work(1:ncoa, 1:nsgfb(jset)), & 404 ncoa = npgfa(iset)*ncoset(la_max(iset)) 462 ncoa = npgfa(iset)*ncoset(la_max(iset)) 471 work(1:ncoa, 1:nsgfb(jset)) = MATMUL(hab(1:ncoa, 1:ncob, iset, jset), & 477 … MATMUL(TRANSPOSE(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset))) 481 … MATMUL(TRANSPOSE(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)) 756 ncoa = npgfa(iset)*ncoset(la_max(iset)) [all …]
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H A D | core_ae.F | 99 kkind, ldai, ldsab, maxco, maxl, maxnset, maxsgf, mepos, na_plus, natom, nb_plus, ncoa, & local 291 ncoa = npgfa(iset)*ncoset(la_max(iset)) 299 … work(1:ncoa, 1:nsgfb(jset)) = MATMUL(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), & 302 … work(1:ncoa, 1:nsgfb(jset)) = MATMUL(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), & 305 pab(1:ncoa, 1:ncob, nij) = MATMUL(work(1:ncoa, 1:nsgfb(jset)), & 343 ncoa = npgfa(iset)*ncoset(la_max(iset)) 405 ncoa = npgfa(iset)*ncoset(la_max(iset)) 413 work(1:ncoa, 1:nsgfb(jset)) = MATMUL(hab(1:ncoa, 1:ncob, nij), & 419 … MATMUL(TRANSPOSE(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset))) 423 … MATMUL(TRANSPOSE(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
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H A D | qs_operators_ao.F | 208 ncoa = npgfa(iset)*ncoset(la_max(iset)) 230 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 565 ncoa = npgfa(iset)*ncoset(la_max(iset)) 597 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 956 ncoa = npgfa(iset)*ncoset(la_max(iset)) 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, & 1228 ncoa = npgfa(iset)*ncoset(la_max(iset)) 1249 CALL dgemm("N", "N", ncoa, nsgfb(jset), 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 617 ncoa = npgfa(iset)*ncoset(la_max(iset)) 623 … work(1:ncoa, 1:nsgfb(jset)) = MATMUL(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), & 625 …pab(1:ncoa, 1:ncob) = MATMUL(work(1:ncoa, 1:nsgfb(jset)), TRANSPOSE(sphi_b(1:ncob, sgfb:sgfb + nsg… 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) -… 758 … MATMUL(TRANSPOSE(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset))) 760 …work(1:ncob, 1:nsgfa(iset)) = MATMUL(hab(1:ncob, 1:ncoa), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) -…
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H A D | kg_tnadd_mat.F | 103 maxco, maxder, maxl, maxlgto, maxnset, maxpol, maxsgf, mepos, natom, ncoa, ncob, nder, & local 313 ncoa = npgfa(iset)*ncoset(la_max(iset)) 321 CALL dgemm("N", "N", ncoa, nsgfb(jset), nsgfa(iset), & 326 CALL dgemm("N", "T", ncoa, nsgfb(jset), nsgfa(iset), & 332 CALL dgemm("N", "T", ncoa, ncob, nsgfb(jset), & 376 ncoa = npgfa(iset)*ncoset(la_max(iset)) 438 ncoa = npgfa(iset)*ncoset(la_max(iset)) 444 CALL dgemm("N", "N", ncoa, nsgfb(jset), ncob, & 451 CALL dgemm("T", "N", nsgfa(iset), nsgfb(jset), ncoa, & 456 CALL dgemm("T", "N", nsgfb(jset), nsgfa(iset), ncoa, &
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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 318 ncoa = npgfa(iset)*ncoset(la_max(iset)) 325 ldab = MAX(ncoa, ncob) 326 ALLOCATE (work(ldab, ldab), pmat(ncoa, ncob)) 337 CALL dgemm("N", "T", ncoa, nsgfb(jset), nsgfa(iset), & 342 CALL dgemm("N", "N", ncoa, nsgfb(jset), nsgfa(iset), & 347 CALL dgemm("N", "T", ncoa, ncob, nsgfb(jset), & 350 1.0_dp, pmat(1, 1), ncoa)
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H A D | qs_efield_local.F | 160 jatom, jkind, jset, ldab, natom, ncoa, ncob, nkind, nseta, nsetb, sgfa, sgfb local 332 ncoa = npgfa(iset)*ncoset(la_max(iset)) 339 ldab = MAX(ncoa, ncob) 340 ALLOCATE (work(ldab, ldab), pmat(ncoa, ncob)) 350 CALL dgemm("N", "T", ncoa, nsgfb(jset), nsgfa(iset), & 355 CALL dgemm("N", "N", ncoa, nsgfb(jset), nsgfa(iset), & 360 CALL dgemm("N", "T", ncoa, ncob, nsgfb(jset), & 363 1.0_dp, pmat(1, 1), ncoa)
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