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Searched refs:ncob (Results 1 – 25 of 84) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dai_contraction_sphi.F48 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/hfx_tools/contraction/templates/
H A Dpart11 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
/dports/science/cp2k-data/cp2k-7.1.0/tools/hfx_tools/contraction/templates/
H A Dpart11 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
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dai_contraction_sphi.F39 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, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dgeneric_os_integrals.F214 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 …]
H A Dhfx_libint_interface.F408 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 …]
H A Dlibint_2c_3c.F178 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 …]
H A Dmp2_eri.F438 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 …]
H A Dqs_o3c_methods.F74 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 …]
H A Dqs_efield_berry.F510 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 …]
H A Dqs_integrate_potential_product.F154 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, &
H A Dqs_operators_ao.F215 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 …]
H A Dhfx_screening_methods.F320 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)/))
H A Dqs_kinetic.F112 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), &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dgeneric_os_integrals.F214 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 …]
H A Dhfx_libint_interface.F408 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 …]
H A Dlibint_2c_3c.F185 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 …]
H A Dqs_integrate_potential_product.F203 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)))
H A Dmp2_eri.F437 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 …]
H A Dqs_o3c_methods.F55 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))
H A Dqs_efield_berry.F510 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 …]
H A Dcore_ae.F100 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))
H A Dqs_operators_ao.F215 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 …]
H A Dhfx_screening_methods.F320 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)/))
H A Dec_efield_local.F158 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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