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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
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 …]
/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
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
/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
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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/hfx_tools/contraction/
H A Dcreate197 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($ncoa)" >> tmp
/dports/science/cp2k-data/cp2k-7.1.0/tools/hfx_tools/contraction/
H A Dcreate197 ncoa=${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
/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
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, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dgeneric_os_integrals.F208 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 …]
H A Dhfx_libint_interface.F408 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 …]
H A Dmp2_eri.F437 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 …]
H A Dlibint_2c_3c.F175 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 …]
H A Dqs_operators_ao.F208 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 …]
H A Dcore_ppl.F292 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 …]
H A Dqs_o3c_methods.F74 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 …]
H A Dkg_tnadd_mat.F103 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, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dgeneric_os_integrals.F208 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 …]
H A Dhfx_libint_interface.F408 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 …]
H A Dlibint_2c_3c.F182 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 …]
H A Dmp2_eri.F436 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 …]
H A Dcore_ppl.F317 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 …]
H A Dcore_ae.F99 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))
H A Dqs_operators_ao.F208 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 …]
H A Dqs_integrate_potential_product.F203 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) -…
H A Dkg_tnadd_mat.F103 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, &
H A Dec_efield_local.F158 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)
H A Dqs_efield_local.F160 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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