/
ET_UHF_ABB.cc
802 lines (634 loc) · 39.1 KB
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ET_UHF_ABB.cc
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/*
* @BEGIN LICENSE
*
* Psi4: an open-source quantum chemistry software package
*
* Copyright (c) 2007-2018 The Psi4 Developers.
*
* The copyrights for code used from other parties are included in
* the corresponding files.
*
* This file is part of Psi4.
*
* Psi4 is free software; you can redistribute it and/or modify
* it under the terms of the GNU Lesser General Public License as published by
* the Free Software Foundation, version 3.
*
* Psi4 is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public License along
* with Psi4; if not, write to the Free Software Foundation, Inc.,
* 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* @END LICENSE
*/
/*! \file
\ingroup CCTRIPLES
\brief Enter brief description of file here
*/
#include <cstdio>
#include <cstdlib>
#include <cmath>
#include "psi4/libdpd/dpd.h"
#include "psi4/libqt/qt.h"
#include "MOInfo.h"
#include "Params.h"
#define EXTERN
#include "globals.h"
#include "psi4/libpsi4util/PsiOutStream.h"
namespace psi {
namespace cctriples {
double ET_UHF_ABB() {
int cnt;
int h, nirreps;
int Gi, Gj, Gk, Ga, Gb, Gc, Gd, Gl;
int Gji, Gij, Gjk, Gkj, Gik, Gki, Gijk;
int Gab, Gbc, Gac, Gca, Gba;
int Gid, Gjd, Gkd;
int Gil, Gjl, Gkl;
int I, J, K, A, B, C;
int i, j, k, a, b, c;
int ij, ji, ik, ki, jk, kj;
int ab, ba, ac, ca, bc, cb;
int cd, bd, ad, db, dc;
int lc, lb, la;
int id, jd, kd;
int il, jl, kl;
int *aoccpi, *avirtpi, *aocc_off, *avir_off;
int *boccpi, *bvirtpi, *bocc_off, *bvir_off;
double value_c, value_d, dijk, denom, ET_ABB;
int nrows, ncols, nlinks;
double t_ia, t_jb, t_jc, t_kb, t_kc;
double f_ia, f_jb, f_jc, f_kb, f_kc;
double D_jkbc, D_ikac, D_ikab, D_ijac, D_ijab;
double t_jkbc, t_ikac, t_ikab, t_ijac, t_ijab;
dpdbuf4 T2AB, T2BB, T2BA;
dpdbuf4 FBBints, FABints, FBAints;
dpdbuf4 EBBints, EABints, EBAints;
dpdbuf4 DBBints, DABints;
dpdfile2 T1A, T1B, fIJ, fij, fAB, fab, fIA, fia;
double ***WAbc, ***VAbc, ***WAcb, ***WbAc, ***WcAb, ***WbcA;
int nijk, mijk;
nirreps = moinfo.nirreps;
aoccpi = moinfo.aoccpi;
avirtpi = moinfo.avirtpi;
aocc_off = moinfo.aocc_off;
avir_off = moinfo.avir_off;
boccpi = moinfo.boccpi;
bvirtpi = moinfo.bvirtpi;
bocc_off = moinfo.bocc_off;
bvir_off = moinfo.bvir_off;
global_dpd_->file2_init(&fIJ, PSIF_CC_OEI, 0, 0, 0, "fIJ");
global_dpd_->file2_init(&fij, PSIF_CC_OEI, 0, 2, 2, "fij");
global_dpd_->file2_init(&fAB, PSIF_CC_OEI, 0, 1, 1, "fAB");
global_dpd_->file2_init(&fab, PSIF_CC_OEI, 0, 3, 3, "fab");
global_dpd_->file2_init(&fIA, PSIF_CC_OEI, 0, 0, 1, "fIA");
global_dpd_->file2_init(&fia, PSIF_CC_OEI, 0, 2, 3, "fia");
global_dpd_->file2_mat_init(&fIJ);
global_dpd_->file2_mat_init(&fij);
global_dpd_->file2_mat_init(&fAB);
global_dpd_->file2_mat_init(&fab);
global_dpd_->file2_mat_init(&fIA);
global_dpd_->file2_mat_init(&fia);
global_dpd_->file2_mat_rd(&fIJ);
global_dpd_->file2_mat_rd(&fij);
global_dpd_->file2_mat_rd(&fAB);
global_dpd_->file2_mat_rd(&fab);
global_dpd_->file2_mat_rd(&fIA);
global_dpd_->file2_mat_rd(&fia);
global_dpd_->file2_init(&T1A, PSIF_CC_OEI, 0, 0, 1, "tIA");
global_dpd_->file2_mat_init(&T1A);
global_dpd_->file2_mat_rd(&T1A);
global_dpd_->file2_init(&T1B, PSIF_CC_OEI, 0, 2, 3, "tia");
global_dpd_->file2_mat_init(&T1B);
global_dpd_->file2_mat_rd(&T1B);
global_dpd_->buf4_init(&T2BB, PSIF_CC_TAMPS, 0, 10, 15, 12, 17, 0, "tijab");
global_dpd_->buf4_init(&T2AB, PSIF_CC_TAMPS, 0, 22, 28, 22, 28, 0, "tIjAb");
global_dpd_->buf4_init(&T2BA, PSIF_CC_TAMPS, 0, 23, 29, 23, 29, 0, "tiJaB");
global_dpd_->buf4_init(&FBBints, PSIF_CC_FINTS, 0, 30, 15, 30, 15, 1, "F <ia|bc>");
global_dpd_->buf4_init(&FABints, PSIF_CC_FINTS, 0, 24, 28, 24, 28, 0, "F <Ia|Bc>");
global_dpd_->buf4_init(&FBAints, PSIF_CC_FINTS, 0, 27, 29, 27, 29, 0, "F <iA|bC>");
global_dpd_->buf4_init(&EBBints, PSIF_CC_EINTS, 0, 10, 30, 12, 30, 0, "E <ij||ka> (i>j,ka)");
global_dpd_->buf4_init(&EABints, PSIF_CC_EINTS, 0, 22, 24, 22, 24, 0, "E <Ij|Ka>");
global_dpd_->buf4_init(&EBAints, PSIF_CC_EINTS, 0, 23, 27, 23, 27, 0, "E <iJ|kA>");
global_dpd_->buf4_init(&DBBints, PSIF_CC_DINTS, 0, 10, 15, 10, 15, 0, "D <ij||ab>");
global_dpd_->buf4_init(&DABints, PSIF_CC_DINTS, 0, 22, 28, 22, 28, 0, "D <Ij|Ab>");
for (h = 0; h < nirreps; h++) {
global_dpd_->buf4_mat_irrep_init(&T2BB, h);
global_dpd_->buf4_mat_irrep_rd(&T2BB, h);
global_dpd_->buf4_mat_irrep_init(&T2AB, h);
global_dpd_->buf4_mat_irrep_rd(&T2AB, h);
global_dpd_->buf4_mat_irrep_init(&T2BA, h);
global_dpd_->buf4_mat_irrep_rd(&T2BA, h);
global_dpd_->buf4_mat_irrep_init(&EBBints, h);
global_dpd_->buf4_mat_irrep_rd(&EBBints, h);
global_dpd_->buf4_mat_irrep_init(&EABints, h);
global_dpd_->buf4_mat_irrep_rd(&EABints, h);
global_dpd_->buf4_mat_irrep_init(&EBAints, h);
global_dpd_->buf4_mat_irrep_rd(&EBAints, h);
global_dpd_->buf4_mat_irrep_init(&DBBints, h);
global_dpd_->buf4_mat_irrep_rd(&DBBints, h);
global_dpd_->buf4_mat_irrep_init(&DABints, h);
global_dpd_->buf4_mat_irrep_rd(&DABints, h);
}
/* Compute the number of IJK combinations in this spin case */
nijk = 0;
for (Gi = 0; Gi < nirreps; Gi++)
for (Gj = 0; Gj < nirreps; Gj++)
for (Gk = 0; Gk < nirreps; Gk++)
for (i = 0; i < aoccpi[Gi]; i++) {
I = aocc_off[Gi] + i;
for (j = 0; j < boccpi[Gj]; j++) {
J = bocc_off[Gj] + j;
for (k = 0; k < boccpi[Gk]; k++) {
K = bocc_off[Gk] + k;
if (J > K) nijk++;
}
}
}
auto mode = std::ostream::trunc;
auto printer = std::make_shared<PsiOutStream>("ijk.dat", mode);
// ffile(&ijkfile,"ijk.dat",0);
printer->Printf("Spin Case: ABB\n");
printer->Printf("Number of IJK combintions: %d\n", nijk);
printer->Printf("\nCurrent IJK Combination:\n");
mijk = 0;
ET_ABB = 0.0;
WAbc = (double ***)malloc(nirreps * sizeof(double **));
VAbc = (double ***)malloc(nirreps * sizeof(double **));
WAcb = (double ***)malloc(nirreps * sizeof(double **));
WbcA = (double ***)malloc(nirreps * sizeof(double **));
WcAb = (double ***)malloc(nirreps * sizeof(double **));
WbAc = (double ***)malloc(nirreps * sizeof(double **));
for (Gi = 0; Gi < nirreps; Gi++) {
for (Gj = 0; Gj < nirreps; Gj++) {
for (Gk = 0; Gk < nirreps; Gk++) {
Gij = Gji = Gi ^ Gj;
Gjk = Gkj = Gj ^ Gk;
Gik = Gki = Gi ^ Gk;
Gijk = Gi ^ Gj ^ Gk;
for (i = 0; i < aoccpi[Gi]; i++) {
I = aocc_off[Gi] + i;
for (j = 0; j < boccpi[Gj]; j++) {
J = bocc_off[Gj] + j;
for (k = 0; k < boccpi[Gk]; k++) {
K = bocc_off[Gk] + k;
if (J > K) {
mijk++;
printer->Printf("%d\n", mijk);
ij = EABints.params->rowidx[I][J];
ji = EBAints.params->rowidx[J][I];
jk = EBBints.params->rowidx[J][K];
kj = EBBints.params->rowidx[K][J];
ik = EABints.params->rowidx[I][K];
ki = EBAints.params->rowidx[K][I];
dijk = 0.0;
if (fIJ.params->rowtot[Gi]) dijk += fIJ.matrix[Gi][i][i];
if (fij.params->rowtot[Gj]) dijk += fij.matrix[Gj][j][j];
if (fij.params->rowtot[Gk]) dijk += fij.matrix[Gk][k][k];
/* Begin connected triples */
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk;
WAbc[Gab] = global_dpd_->dpd_block_matrix(FABints.params->coltot[Gab], bvirtpi[Gc]);
}
for (Gd = 0; Gd < nirreps; Gd++) {
/* -t_jkcd * F_IdAb */
Gab = Gid = Gi ^ Gd;
Gc = Gjk ^ Gd;
cd = T2BB.col_offset[Gjk][Gc];
id = FABints.row_offset[Gid][I];
FABints.matrix[Gid] =
global_dpd_->dpd_block_matrix(bvirtpi[Gd], FABints.params->coltot[Gid]);
global_dpd_->buf4_mat_irrep_rd_block(&FABints, Gid, id, bvirtpi[Gd]);
nrows = FABints.params->coltot[Gid];
ncols = bvirtpi[Gc];
nlinks = bvirtpi[Gd];
if (nrows && ncols && nlinks)
C_DGEMM('t', 't', nrows, ncols, nlinks, -1.0, &(FABints.matrix[Gid][0][0]),
nrows, &(T2BB.matrix[Gjk][jk][cd]), nlinks, 1.0, &(WAbc[Gab][0][0]),
ncols);
global_dpd_->free_dpd_block(FABints.matrix[Gid], bvirtpi[Gd],
FABints.params->coltot[Gid]);
}
for (Gl = 0; Gl < nirreps; Gl++) {
/* -t_IlAb E_jklc */
Gab = Gil = Gi ^ Gl;
Gc = Gjk ^ Gl;
lc = EBBints.col_offset[Gjk][Gl];
il = T2AB.row_offset[Gil][I];
nrows = T2AB.params->coltot[Gil];
ncols = bvirtpi[Gc];
nlinks = boccpi[Gl];
if (nrows && ncols && nlinks)
C_DGEMM('t', 'n', nrows, ncols, nlinks, -1.0, &(T2AB.matrix[Gil][il][0]), nrows,
&(EBBints.matrix[Gjk][jk][lc]), ncols, 1.0, &(WAbc[Gab][0][0]), ncols);
}
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk;
WAcb[Gab] = global_dpd_->dpd_block_matrix(FABints.params->coltot[Gab], bvirtpi[Gc]);
}
for (Gd = 0; Gd < nirreps; Gd++) {
/* +t_jkbd * F_IdAc */
Gac = Gid = Gi ^ Gd;
Gb = Gjk ^ Gd;
bd = T2BB.col_offset[Gjk][Gb];
id = FABints.row_offset[Gid][I];
FABints.matrix[Gid] =
global_dpd_->dpd_block_matrix(bvirtpi[Gd], FABints.params->coltot[Gid]);
global_dpd_->buf4_mat_irrep_rd_block(&FABints, Gid, id, bvirtpi[Gd]);
nrows = FABints.params->coltot[Gid];
ncols = bvirtpi[Gb];
nlinks = bvirtpi[Gd];
if (nrows && ncols && nlinks)
C_DGEMM('t', 't', nrows, ncols, nlinks, 1.0, &(FABints.matrix[Gid][0][0]),
nrows, &(T2BB.matrix[Gjk][jk][bd]), nlinks, 1.0, &(WAcb[Gac][0][0]),
ncols);
global_dpd_->free_dpd_block(FABints.matrix[Gid], bvirtpi[Gd],
FABints.params->coltot[Gid]);
}
for (Gl = 0; Gl < nirreps; Gl++) {
/* +t_IlAc E_jklb */
Gac = Gil = Gi ^ Gl;
Gb = Gjk ^ Gl;
lb = EBBints.col_offset[Gjk][Gl];
il = T2AB.row_offset[Gil][I];
nrows = T2AB.params->coltot[Gil];
ncols = bvirtpi[Gb];
nlinks = boccpi[Gl];
if (nrows && ncols && nlinks)
C_DGEMM('t', 'n', nrows, ncols, nlinks, 1.0, &(T2AB.matrix[Gil][il][0]), nrows,
&(EBBints.matrix[Gjk][jk][lb]), ncols, 1.0, &(WAcb[Gac][0][0]), ncols);
}
global_dpd_->sort_3d(WAcb, WAbc, nirreps, Gijk, FABints.params->coltot,
FABints.params->colidx, FABints.params->colorb,
FABints.params->rsym, FABints.params->ssym, avir_off, bvir_off,
bvirtpi, bvir_off, FABints.params->colidx, acb, 1);
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk;
global_dpd_->free_dpd_block(WAcb[Gab], FABints.params->coltot[Gab], bvirtpi[Gc]);
WbcA[Gab] = global_dpd_->dpd_block_matrix(FBBints.params->coltot[Gab], avirtpi[Gc]);
}
for (Gd = 0; Gd < nirreps; Gd++) {
/* +t_IkAd * F_jdbc */
Gbc = Gjd = Gj ^ Gd;
Ga = Gik ^ Gd;
ad = T2AB.col_offset[Gik][Ga];
jd = FBBints.row_offset[Gjd][J];
FBBints.matrix[Gjd] =
global_dpd_->dpd_block_matrix(bvirtpi[Gd], FBBints.params->coltot[Gjd]);
global_dpd_->buf4_mat_irrep_rd_block(&FBBints, Gjd, jd, bvirtpi[Gd]);
nrows = FBBints.params->coltot[Gjd];
ncols = avirtpi[Ga];
nlinks = bvirtpi[Gd];
if (nrows && ncols && nlinks)
C_DGEMM('t', 't', nrows, ncols, nlinks, 1.0, &(FBBints.matrix[Gjd][0][0]),
nrows, &(T2AB.matrix[Gik][ik][ad]), nlinks, 1.0, &(WbcA[Gbc][0][0]),
ncols);
global_dpd_->free_dpd_block(FBBints.matrix[Gjd], bvirtpi[Gd],
FBBints.params->coltot[Gjd]);
/* -t_IjAd * F_kdbc */
Gbc = Gkd = Gk ^ Gd;
Ga = Gij ^ Gd;
ad = T2AB.col_offset[Gij][Ga];
kd = FBBints.row_offset[Gkd][K];
FBBints.matrix[Gkd] =
global_dpd_->dpd_block_matrix(bvirtpi[Gd], FBBints.params->coltot[Gkd]);
global_dpd_->buf4_mat_irrep_rd_block(&FBBints, Gkd, kd, bvirtpi[Gd]);
nrows = FBBints.params->coltot[Gkd];
ncols = avirtpi[Ga];
nlinks = bvirtpi[Gd];
if (nrows && ncols && nlinks)
C_DGEMM('t', 't', nrows, ncols, nlinks, -1.0, &(FBBints.matrix[Gkd][0][0]),
nrows, &(T2AB.matrix[Gij][ij][ad]), nlinks, 1.0, &(WbcA[Gbc][0][0]),
ncols);
global_dpd_->free_dpd_block(FBBints.matrix[Gkd], bvirtpi[Gd],
FBBints.params->coltot[Gkd]);
}
for (Gl = 0; Gl < nirreps; Gl++) {
/* -t_jlbc E_kIlA */
Gbc = Gjl = Gj ^ Gl;
Ga = Gki ^ Gl;
la = EBAints.col_offset[Gki][Gl];
jl = T2BB.row_offset[Gjl][J];
nrows = T2BB.params->coltot[Gjl];
ncols = avirtpi[Ga];
nlinks = boccpi[Gl];
if (nrows && ncols && nlinks)
C_DGEMM('t', 'n', nrows, ncols, nlinks, -1.0, &(T2BB.matrix[Gjl][jl][0]), nrows,
&(EBAints.matrix[Gki][ki][la]), ncols, 1.0, &(WbcA[Gbc][0][0]), ncols);
/* +t_klbc E_jIlA */
Gbc = Gkl = Gk ^ Gl;
Ga = Gji ^ Gl;
la = EBAints.col_offset[Gji][Gl];
kl = T2BB.row_offset[Gkl][K];
nrows = T2BB.params->coltot[Gkl];
ncols = avirtpi[Ga];
nlinks = boccpi[Gl];
if (nrows && ncols && nlinks)
C_DGEMM('t', 'n', nrows, ncols, nlinks, 1.0, &(T2BB.matrix[Gkl][kl][0]), nrows,
&(EBAints.matrix[Gji][ji][la]), ncols, 1.0, &(WbcA[Gbc][0][0]), ncols);
}
global_dpd_->sort_3d(WbcA, WAbc, nirreps, Gijk, FBBints.params->coltot,
FBBints.params->colidx, FBBints.params->colorb,
FBBints.params->rsym, FBBints.params->ssym, bvir_off, bvir_off,
avirtpi, avir_off, FABints.params->colidx, cab, 1);
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk;
global_dpd_->free_dpd_block(WbcA[Gab], FBBints.params->coltot[Gab], avirtpi[Gc]);
WcAb[Gab] = global_dpd_->dpd_block_matrix(FBAints.params->coltot[Gab], bvirtpi[Gc]);
}
for (Gd = 0; Gd < nirreps; Gd++) {
/* -t_IkDb * F_jDcA */
Gca = Gjd = Gj ^ Gd;
Gb = Gik ^ Gd;
db = T2AB.col_offset[Gik][Gd];
jd = FBAints.row_offset[Gjd][J];
FBAints.matrix[Gjd] =
global_dpd_->dpd_block_matrix(avirtpi[Gd], FBAints.params->coltot[Gjd]);
global_dpd_->buf4_mat_irrep_rd_block(&FBAints, Gjd, jd, avirtpi[Gd]);
nrows = FBAints.params->coltot[Gjd];
ncols = bvirtpi[Gb];
nlinks = avirtpi[Gd];
if (nrows && ncols && nlinks)
C_DGEMM('t', 'n', nrows, ncols, nlinks, -1.0, &(FBAints.matrix[Gjd][0][0]),
nrows, &(T2AB.matrix[Gik][ik][db]), ncols, 1.0, &(WcAb[Gca][0][0]),
ncols);
global_dpd_->free_dpd_block(FBAints.matrix[Gjd], avirtpi[Gd],
FBAints.params->coltot[Gjd]);
/* +t_IjDb * F_kDcA */
Gca = Gkd = Gk ^ Gd;
Gb = Gij ^ Gd;
db = T2AB.col_offset[Gij][Gd];
kd = FBAints.row_offset[Gkd][K];
FBAints.matrix[Gkd] =
global_dpd_->dpd_block_matrix(avirtpi[Gd], FBAints.params->coltot[Gkd]);
global_dpd_->buf4_mat_irrep_rd_block(&FBAints, Gkd, kd, avirtpi[Gd]);
nrows = FBAints.params->coltot[Gkd];
ncols = bvirtpi[Gb];
nlinks = avirtpi[Gd];
if (nrows && ncols && nlinks)
C_DGEMM('t', 'n', nrows, ncols, nlinks, 1.0, &(FBAints.matrix[Gkd][0][0]),
nrows, &(T2AB.matrix[Gij][ij][db]), ncols, 1.0, &(WcAb[Gca][0][0]),
ncols);
global_dpd_->free_dpd_block(FBAints.matrix[Gkd], avirtpi[Gd],
FBAints.params->coltot[Gkd]);
}
for (Gl = 0; Gl < nirreps; Gl++) {
/* +t_jLcA E_IkLb */
Gca = Gjl = Gj ^ Gl;
Gb = Gik ^ Gl;
lb = EABints.col_offset[Gik][Gl];
jl = T2BA.row_offset[Gjl][J];
nrows = T2BA.params->coltot[Gjl];
ncols = bvirtpi[Gb];
nlinks = aoccpi[Gl];
if (nrows && ncols && nlinks)
C_DGEMM('t', 'n', nrows, ncols, nlinks, 1.0, &(T2BA.matrix[Gjl][jl][0]), nrows,
&(EABints.matrix[Gik][ik][lb]), ncols, 1.0, &(WcAb[Gca][0][0]), ncols);
/* -t_kLcA E_IjLb */
Gca = Gkl = Gk ^ Gl;
Gb = Gij ^ Gl;
lb = EABints.col_offset[Gij][Gl];
kl = T2BA.row_offset[Gkl][K];
nrows = T2BA.params->coltot[Gkl];
ncols = bvirtpi[Gb];
nlinks = aoccpi[Gl];
if (nrows && ncols && nlinks)
C_DGEMM('t', 'n', nrows, ncols, nlinks, -1.0, &(T2BA.matrix[Gkl][kl][0]), nrows,
&(EABints.matrix[Gij][ij][lb]), ncols, 1.0, &(WcAb[Gca][0][0]), ncols);
}
global_dpd_->sort_3d(WcAb, WAbc, nirreps, Gijk, FBAints.params->coltot,
FBAints.params->colidx, FBAints.params->colorb,
FBAints.params->rsym, FBAints.params->ssym, bvir_off, avir_off,
bvirtpi, bvir_off, FABints.params->colidx, bca, 1);
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk;
global_dpd_->free_dpd_block(WcAb[Gab], FBAints.params->coltot[Gab], bvirtpi[Gc]);
WbAc[Gab] = global_dpd_->dpd_block_matrix(FBAints.params->coltot[Gab], bvirtpi[Gc]);
}
for (Gd = 0; Gd < nirreps; Gd++) {
/* +t_IkDc * F_jDbA */
Gba = Gjd = Gj ^ Gd;
Gc = Gik ^ Gd;
dc = T2AB.col_offset[Gik][Gd];
jd = FBAints.row_offset[Gjd][J];
FBAints.matrix[Gjd] =
global_dpd_->dpd_block_matrix(avirtpi[Gd], FBAints.params->coltot[Gjd]);
global_dpd_->buf4_mat_irrep_rd_block(&FBAints, Gjd, jd, avirtpi[Gd]);
nrows = FBAints.params->coltot[Gjd];
ncols = bvirtpi[Gc];
nlinks = avirtpi[Gd];
if (nrows && ncols && nlinks)
C_DGEMM('t', 'n', nrows, ncols, nlinks, 1.0, &(FBAints.matrix[Gjd][0][0]),
nrows, &(T2AB.matrix[Gik][ik][dc]), ncols, 1.0, &(WbAc[Gba][0][0]),
ncols);
global_dpd_->free_dpd_block(FBAints.matrix[Gjd], avirtpi[Gd],
FBAints.params->coltot[Gjd]);
/* -t_IjDc * F_kDbA */
Gba = Gkd = Gk ^ Gd;
Gc = Gij ^ Gd;
dc = T2AB.col_offset[Gij][Gd];
kd = FBAints.row_offset[Gkd][K];
FBAints.matrix[Gkd] =
global_dpd_->dpd_block_matrix(avirtpi[Gd], FBAints.params->coltot[Gkd]);
global_dpd_->buf4_mat_irrep_rd_block(&FBAints, Gkd, kd, avirtpi[Gd]);
nrows = FBAints.params->coltot[Gkd];
ncols = bvirtpi[Gc];
nlinks = avirtpi[Gd];
if (nrows && ncols && nlinks)
C_DGEMM('t', 'n', nrows, ncols, nlinks, -1.0, &(FBAints.matrix[Gkd][0][0]),
nrows, &(T2AB.matrix[Gij][ij][dc]), ncols, 1.0, &(WbAc[Gba][0][0]),
ncols);
global_dpd_->free_dpd_block(FBAints.matrix[Gkd], avirtpi[Gd],
FBAints.params->coltot[Gkd]);
}
for (Gl = 0; Gl < nirreps; Gl++) {
/* -t_jLbA * E_IkLc */
Gba = Gjl = Gj ^ Gl;
Gc = Gik ^ Gl;
lc = EABints.col_offset[Gik][Gl];
jl = T2BA.row_offset[Gjl][J];
nrows = T2BA.params->coltot[Gjl];
ncols = bvirtpi[Gc];
nlinks = aoccpi[Gl];
if (nrows && ncols && nlinks)
C_DGEMM('t', 'n', nrows, ncols, nlinks, -1.0, &(T2BA.matrix[Gjl][jl][0]), nrows,
&(EABints.matrix[Gik][ik][lc]), ncols, 1.0, &(WbAc[Gba][0][0]), ncols);
/* +t_kLbA * E_IjLc */
Gba = Gkl = Gk ^ Gl;
Gc = Gij ^ Gl;
lc = EABints.col_offset[Gij][Gl];
kl = T2BA.row_offset[Gkl][K];
nrows = T2BA.params->coltot[Gkl];
ncols = bvirtpi[Gc];
nlinks = aoccpi[Gl];
if (nrows && ncols && nlinks)
C_DGEMM('t', 'n', nrows, ncols, nlinks, 1.0, &(T2BA.matrix[Gkl][kl][0]), nrows,
&(EABints.matrix[Gij][ij][lc]), ncols, 1.0, &(WbAc[Gba][0][0]), ncols);
}
global_dpd_->sort_3d(WbAc, WAbc, nirreps, Gijk, FBAints.params->coltot,
FBAints.params->colidx, FBAints.params->colorb,
FBAints.params->rsym, FBAints.params->ssym, bvir_off, avir_off,
bvirtpi, bvir_off, FABints.params->colidx, bac, 1);
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk;
global_dpd_->free_dpd_block(WbAc[Gab], FBAints.params->coltot[Gab], bvirtpi[Gc]);
}
/* Add disconnected triples and finish W and V */
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk;
VAbc[Gab] = global_dpd_->dpd_block_matrix(FABints.params->coltot[Gab], bvirtpi[Gc]);
for (ab = 0; ab < FABints.params->coltot[Gab]; ab++) {
A = FABints.params->colorb[Gab][ab][0];
Ga = FABints.params->rsym[A];
a = A - avir_off[Ga];
B = FABints.params->colorb[Gab][ab][1];
Gb = FABints.params->ssym[B];
b = B - bvir_off[Gb];
Gbc = Gb ^ Gc;
Gac = Ga ^ Gc;
for (c = 0; c < bvirtpi[Gc]; c++) {
C = bvir_off[Gc] + c;
bc = DBBints.params->colidx[B][C];
ac = DABints.params->colidx[A][C];
/* +t_IA * D_jkbc + f_IA * t_jkbc */
if (Gi == Ga && Gjk == Gbc) {
t_ia = D_jkbc = f_ia = t_jkbc = 0.0;
if (T1A.params->rowtot[Gi] && T1A.params->coltot[Gi]) {
t_ia = T1A.matrix[Gi][i][a];
f_ia = fIA.matrix[Gi][i][a];
}
if (DBBints.params->rowtot[Gjk] && DBBints.params->coltot[Gjk]) {
D_jkbc = DBBints.matrix[Gjk][jk][bc];
t_jkbc = T2BB.matrix[Gjk][jk][bc];
}
VAbc[Gab][ab][c] += t_ia * D_jkbc + f_ia * t_jkbc;
}
/* +t_jb * D_IkAc + f_jb * t_IkAc */
if (Gj == Gb && Gik == Gac) {
t_jb = D_ikac = f_jb = t_ikac = 0.0;
if (T1B.params->rowtot[Gj] && T1B.params->coltot[Gj]) {
t_jb = T1B.matrix[Gj][j][b];
f_jb = fia.matrix[Gj][j][b];
}
if (DABints.params->rowtot[Gik] && DABints.params->coltot[Gik]) {
D_ikac = DABints.matrix[Gik][ik][ac];
t_ikac = T2AB.matrix[Gik][ik][ac];
}
VAbc[Gab][ab][c] += t_jb * D_ikac + f_jb * t_ikac;
}
/* -t_jc * D_IkAb - f_jc * t_IkAb */
if (Gj == Gc && Gik == Gab) {
t_jc = D_ikab = f_jc = t_ikab = 0.0;
if (T1B.params->rowtot[Gj] && T1B.params->coltot[Gj]) {
t_jc = T1B.matrix[Gj][j][c];
f_jc = fia.matrix[Gj][j][c];
}
if (DABints.params->rowtot[Gik] && DABints.params->coltot[Gik]) {
D_ikab = DABints.matrix[Gik][ik][ab];
t_ikab = T2AB.matrix[Gik][ik][ab];
}
VAbc[Gab][ab][c] -= t_jc * D_ikab + f_jc * t_ikab;
}
/* -t_kb * D_IjAc - f_kb * t_IjAc */
if (Gk == Gb && Gji == Gac) {
t_kb = D_ijac = f_kb = t_ijac = 0.0;
if (T1B.params->rowtot[Gk] && T1B.params->coltot[Gk]) {
t_kb = T1B.matrix[Gk][k][b];
f_kb = fia.matrix[Gk][k][b];
}
if (DABints.params->rowtot[Gji] && DABints.params->coltot[Gji]) {
D_ijac = DABints.matrix[Gji][ij][ac];
t_ijac = T2AB.matrix[Gji][ij][ac];
}
VAbc[Gab][ab][c] -= t_kb * D_ijac + f_kb * t_ijac;
}
/* +t_kc * D_IjAb + f_kc * t_IjAb */
if (Gk == Gc && Gji == Gab) {
t_kc = D_ijab = f_kc = t_ijab = 0.0;
if (T1B.params->rowtot[Gk] && T1B.params->coltot[Gk]) {
t_kc = T1B.matrix[Gk][k][c];
f_kc = fia.matrix[Gk][k][c];
}
if (DABints.params->rowtot[Gji] && DABints.params->coltot[Gji]) {
D_ijab = DABints.matrix[Gji][ij][ab];
t_ijab = T2AB.matrix[Gji][ij][ab];
}
VAbc[Gab][ab][c] += t_kc * D_ijab + f_kc * t_ijab;
}
/* Sum V and W into V */
VAbc[Gab][ab][c] += WAbc[Gab][ab][c];
/* Build the rest of the denominator and divide it into W */
denom = dijk;
if (fAB.params->rowtot[Ga]) denom -= fAB.matrix[Ga][a][a];
if (fab.params->rowtot[Gb]) denom -= fab.matrix[Gb][b][b];
if (fab.params->rowtot[Gc]) denom -= fab.matrix[Gc][c][c];
WAbc[Gab][ab][c] /= denom;
} /* c */
} /* ab */
} /* Gab */
/* 1/2 Dot product of final V and W is the energy for this ijk triple */
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk;
ET_ABB +=
dot_block(WAbc[Gab], VAbc[Gab], FABints.params->coltot[Gab], bvirtpi[Gc], 0.5);
global_dpd_->free_dpd_block(WAbc[Gab], FABints.params->coltot[Gab], bvirtpi[Gc]);
global_dpd_->free_dpd_block(VAbc[Gab], FABints.params->coltot[Gab], bvirtpi[Gc]);
}
} /* J >= K */
} /* k */
} /* j */
} /* i */
} /* Gk */
} /* Gj */
} /* Gi */
free(WAbc);
free(VAbc);
free(WAcb);
free(WbcA);
free(WcAb);
free(WbAc);
for (h = 0; h < nirreps; h++) {
global_dpd_->buf4_mat_irrep_close(&T2BB, h);
global_dpd_->buf4_mat_irrep_close(&T2AB, h);
global_dpd_->buf4_mat_irrep_close(&T2BA, h);
global_dpd_->buf4_mat_irrep_close(&EBBints, h);
global_dpd_->buf4_mat_irrep_close(&EABints, h);
global_dpd_->buf4_mat_irrep_close(&EBAints, h);
global_dpd_->buf4_mat_irrep_close(&DBBints, h);
global_dpd_->buf4_mat_irrep_close(&DABints, h);
}
global_dpd_->buf4_close(&T2BB);
global_dpd_->buf4_close(&T2AB);
global_dpd_->buf4_close(&T2BA);
global_dpd_->buf4_close(&FBBints);
global_dpd_->buf4_close(&FABints);
global_dpd_->buf4_close(&FBAints);
global_dpd_->buf4_close(&EBBints);
global_dpd_->buf4_close(&EABints);
global_dpd_->buf4_close(&EBAints);
global_dpd_->buf4_close(&DBBints);
global_dpd_->buf4_close(&DABints);
global_dpd_->file2_mat_close(&T1A);
global_dpd_->file2_close(&T1A);
global_dpd_->file2_mat_close(&T1B);
global_dpd_->file2_close(&T1B);
global_dpd_->file2_mat_close(&fIJ);
global_dpd_->file2_mat_close(&fij);
global_dpd_->file2_mat_close(&fAB);
global_dpd_->file2_mat_close(&fab);
global_dpd_->file2_mat_close(&fIA);
global_dpd_->file2_mat_close(&fia);
global_dpd_->file2_close(&fIJ);
global_dpd_->file2_close(&fij);
global_dpd_->file2_close(&fAB);
global_dpd_->file2_close(&fab);
global_dpd_->file2_close(&fIA);
global_dpd_->file2_close(&fia);
return ET_ABB;
}
} // namespace cctriples
} // namespace psi