/
cc3_l3l2.cc
1549 lines (1288 loc) · 74.9 KB
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cc3_l3l2.cc
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/*
* @BEGIN LICENSE
*
* Psi4: an open-source quantum chemistry software package
*
* Copyright (c) 2007-2024 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 CCLAMBDA
\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"
namespace psi {
namespace cclambda {
void cc3_l3l2_RHF_AAA();
void cc3_l3l2_RHF_AAB();
void L3_AAA(double ***W1, int nirreps, int I, int Gi, int J, int Gj, int K, int Gk, dpdbuf4 *T2, dpdbuf4 *F, dpdbuf4 *E,
dpdfile2 *fIJ, dpdfile2 *fAB, dpdbuf4 *D, dpdbuf4 *LIJAB, dpdfile2 *LIA, dpdfile2 *FME, int *occpi,
int *occ_off, int *virtpi, int *vir_off);
void L3_AAB(double ***W1, int nirreps, int I, int Gi, int J, int Gj, int K, int Gk, dpdbuf4 *T2AA, dpdbuf4 *T2AB,
dpdbuf4 *T2BA, dpdbuf4 *FAA, dpdbuf4 *FAB, dpdbuf4 *FBA, dpdbuf4 *EAA, dpdbuf4 *EAB, dpdbuf4 *EBA,
dpdfile2 *fIJ, dpdfile2 *fij, dpdfile2 *fAB, dpdfile2 *fab, dpdbuf4 *DAA, dpdbuf4 *DAB, dpdbuf4 *LIJAB,
dpdbuf4 *LIjAb, dpdfile2 *LIA, dpdfile2 *Lia, dpdfile2 *FME, dpdfile2 *Fme, int *aoccpi, int *aocc_off,
int *boccpi, int *bocc_off, int *avirtpi, int *avir_off, int *bvirtpi, int *bvir_off);
void cc3_l3l2() {
if (params.ref == 0) {
cc3_l3l2_RHF_AAA();
cc3_l3l2_RHF_AAB();
}
}
void cc3_l3l2_RHF_AAA() {
int h, nirreps;
int *occ_off, *occpi;
int *vir_off, *virtpi;
int Gijk;
int Gi, Gj, Gk;
int Ga, Gb, Gc;
int Gab, ab;
int i, j, k, I, J, K;
int a, b, c, A, B, C;
double ***W1, ***W2;
dpdbuf4 L, E, F;
dpdfile2 fIJ, fAB;
dpdfile2 FME, LIA;
dpdbuf4 Dints, LIJAB;
dpdbuf4 WMAFE, WMNIE;
dpdbuf4 ZIGDE, T2;
dpdbuf4 ZDMAE;
dpdbuf4 ZLMAO;
dpdbuf4 ZIMLE;
dpdbuf4 L2new, L2, D2;
int Gjk, jk, Gid, id, Gik, ik;
int Gd, d, DD;
int cd, dc;
int Gm, m, M;
int Gmi, mi, im, mc;
int Gjd, jd;
int Gij, ij, Gmk, mk, am, Gbc, bc;
int ac, mb;
int nrows, ncols, nlinks;
double **Z;
nirreps = moinfo.nirreps;
occpi = moinfo.occpi;
occ_off = moinfo.occ_off;
virtpi = moinfo.virtpi;
vir_off = moinfo.vir_off;
global_dpd_->buf4_init(&WMAFE, PSIF_CC3_HET1, 0, 10, 5, 10, 7, 0, "CC3 WABEI (IE,B>A)");
global_dpd_->buf4_init(&WMNIE, PSIF_CC3_HET1, 0, 0, 10, 2, 10, 0, "CC3 WMBIJ (I>J,MB)");
for (h = 0; h < nirreps; h++) {
global_dpd_->buf4_mat_irrep_init(&WMNIE, h);
global_dpd_->buf4_mat_irrep_rd(&WMNIE, h);
}
global_dpd_->buf4_init(&L2new, PSIF_CC3_MISC, 0, 0, 5, 0, 5, 0, "CC3 LIJAB");
for (h = 0; h < nirreps; h++) global_dpd_->buf4_mat_irrep_init(&L2new, h);
global_dpd_->buf4_init(&ZIGDE, PSIF_CC3_MISC, 0, 10, 5, 10, 5, 0, "CC3 ZIGDE");
global_dpd_->buf4_scm(&ZIGDE, 0.0); /* must be cleared in each iteration */
global_dpd_->buf4_init(&ZDMAE, PSIF_CC3_MISC, 0, 10, 5, 10, 5, 0, "CC3 ZDMAE (MD,AE)");
global_dpd_->buf4_scm(&ZDMAE, 0.0);
global_dpd_->buf4_init(&ZLMAO, PSIF_CC3_MISC, 0, 0, 11, 0, 11, 0, "CC3 ZLMAO");
for (h = 0; h < nirreps; h++) global_dpd_->buf4_mat_irrep_init(&ZLMAO, h);
global_dpd_->buf4_init(&ZIMLE, PSIF_CC3_MISC, 0, 0, 10, 0, 10, 0, "CC3 ZIMLE");
for (h = 0; h < nirreps; h++) global_dpd_->buf4_mat_irrep_init(&ZIMLE, h);
global_dpd_->buf4_init(&T2, PSIF_CC_TAMPS, 0, 0, 5, 2, 7, 0, "tIJAB");
for (h = 0; h < nirreps; h++) {
global_dpd_->buf4_mat_irrep_init(&T2, h);
global_dpd_->buf4_mat_irrep_rd(&T2, h);
}
global_dpd_->file2_init(&fIJ, PSIF_CC_OEI, 0, 0, 0, "fIJ");
global_dpd_->file2_init(&fAB, PSIF_CC_OEI, 0, 1, 1, "fAB");
global_dpd_->buf4_init(&L, PSIF_CC_LAMBDA, 0, 0, 5, 2, 7, 0, "LIJAB");
global_dpd_->buf4_init(&F, PSIF_CC3_HET1, 0, 10, 5, 10, 7, 0, "CC3 WAMEF (MA,F>E)");
global_dpd_->buf4_init(&E, PSIF_CC3_HET1, 0, 0, 10, 2, 10, 0, "CC3 WMNIE (M>N,IE)");
global_dpd_->buf4_init(&Dints, PSIF_CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij||ab>");
global_dpd_->buf4_init(&LIJAB, PSIF_CC_LAMBDA, 0, 0, 5, 2, 7, 0, "LIJAB");
global_dpd_->file2_init(&LIA, PSIF_CC_LAMBDA, 0, 0, 1, "LIA");
global_dpd_->file2_init(&FME, PSIF_CC_OEI, 0, 0, 1, "FME");
W1 = (double ***)malloc(nirreps * sizeof(double **));
W2 = (double ***)malloc(nirreps * sizeof(double **));
for (Gi = 0; Gi < nirreps; Gi++) {
for (Gj = 0; Gj < nirreps; Gj++) {
Gij = Gi ^ Gj;
for (Gk = 0; Gk < nirreps; Gk++) {
Gijk = Gi ^ Gj ^ Gk;
Gjk = Gj ^ Gk;
Gik = Gi ^ Gk;
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk; /* totally symmetric */
W1[Gab] = global_dpd_->dpd_block_matrix(F.params->coltot[Gab], virtpi[Gc]);
}
for (Ga = 0; Ga < nirreps; Ga++) {
Gbc = Ga ^ Gijk; /* totally symmetric */
W2[Ga] = global_dpd_->dpd_block_matrix(virtpi[Ga], F.params->coltot[Gbc]);
}
for (i = 0; i < occpi[Gi]; i++) {
I = occ_off[Gi] + i;
for (j = 0; j < occpi[Gj]; j++) {
J = occ_off[Gj] + j;
for (k = 0; k < occpi[Gk]; k++) {
K = occ_off[Gk] + k;
L3_AAA(W1, nirreps, I, Gi, J, Gj, K, Gk, &L, &F, &E, &fIJ, &fAB, &Dints, &LIJAB, &LIA, &FME,
occpi, occ_off, virtpi, vir_off);
/* L_JKDC <-- +1/2 t_IJKABC W_ABID (IDAB) */
/* L_JKCD <-- -1/2 t_IJKABC W_ABID (IDAB) */
jk = L2new.params->rowidx[J][K];
for (Gd = 0; Gd < nirreps; Gd++) {
Gab = Gid = Gi ^ Gd; /* assumes Wieab is totally symmetric */
Gc = Gab ^ Gijk; /* assumes T3 is totally symmetric */
id = WMAFE.row_offset[Gid][I];
Z = block_matrix(virtpi[Gc], virtpi[Gd]);
WMAFE.matrix[Gid] =
global_dpd_->dpd_block_matrix(virtpi[Gd], WMAFE.params->coltot[Gid]);
global_dpd_->buf4_mat_irrep_rd_block(&WMAFE, Gid, id, virtpi[Gd]);
nrows = virtpi[Gc];
ncols = virtpi[Gd];
nlinks = WMAFE.params->coltot[Gid];
if (nrows && ncols && nlinks)
C_DGEMM('t', 't', nrows, ncols, nlinks, 0.5, W1[Gab][0], nrows,
WMAFE.matrix[Gid][0], nlinks, 0.0, Z[0], ncols);
for (c = 0; c < virtpi[Gc]; c++) {
C = vir_off[Gc] + c;
for (d = 0; d < virtpi[Gd]; d++) {
DD = vir_off[Gd] + d;
cd = L2new.params->colidx[C][DD];
dc = L2new.params->colidx[DD][C];
L2new.matrix[Gjk][jk][dc] += Z[c][d];
L2new.matrix[Gjk][jk][cd] += -Z[c][d];
}
}
global_dpd_->free_dpd_block(WMAFE.matrix[Gid], virtpi[Gd], WMAFE.params->coltot[Gid]);
free_block(Z);
}
/* t_MIAB <-- +1/2 t_IJKABC W_JKMC */
/* t_IMAB <-- -1/2 t_IJKABC W_JKMC */
jk = WMNIE.params->rowidx[J][K];
for (Gm = 0; Gm < nirreps; Gm++) {
Gab = Gmi = Gm ^ Gi; /* assumes totally symmetric */
Gc = Gab ^ Gijk; /* assumes totally symmetric */
mc = WMNIE.col_offset[Gjk][Gm];
nrows = F.params->coltot[Gab];
ncols = occpi[Gm];
nlinks = virtpi[Gc];
Z = global_dpd_->dpd_block_matrix(nrows, ncols);
if (nrows && ncols && nlinks)
C_DGEMM('n', 't', nrows, ncols, nlinks, 0.5, W1[Gab][0], nlinks,
&(WMNIE.matrix[Gjk][jk][mc]), nlinks, 0.0, Z[0], ncols);
for (m = 0; m < ncols; m++) {
M = occ_off[Gm] + m;
mi = L2new.params->rowidx[M][I];
im = L2new.params->rowidx[I][M];
for (ab = 0; ab < nrows; ab++) {
L2new.matrix[Gmi][mi][ab] += Z[ab][m];
L2new.matrix[Gmi][im][ab] -= Z[ab][m];
}
}
global_dpd_->free_dpd_block(Z, nrows, ncols);
}
/* Z_IDAB <-- 1/2 L_IJKABC t_JKDC */
jk = T2.params->rowidx[J][K];
for (Gab = 0; Gab < nirreps; Gab++) {
Gid = Gab; /* totally symmetric */
Gc = Gab ^ Gijk; /* totally symmetric */
Gd = Gi ^ Gid;
nrows = virtpi[Gd];
ncols = ZIGDE.params->coltot[Gid];
nlinks = virtpi[Gc];
dc = T2.col_offset[Gjk][Gd];
id = ZIGDE.row_offset[Gid][I];
ZIGDE.matrix[Gid] = global_dpd_->dpd_block_matrix(nrows, ncols);
global_dpd_->buf4_mat_irrep_rd_block(&ZIGDE, Gid, id, nrows);
if (nrows && ncols && nlinks)
C_DGEMM('n', 't', nrows, ncols, nlinks, 0.5, &(T2.matrix[Gjk][jk][dc]), nlinks,
W1[Gab][0], nlinks, 1.0, ZIGDE.matrix[Gid][0], ncols);
global_dpd_->buf4_mat_irrep_wrt_block(&ZIGDE, Gid, id, nrows);
global_dpd_->free_dpd_block(ZIGDE.matrix[Gid], nrows, ncols);
}
/* Z_JDAB <-- 1/2 L_IJKABC t_IKDC */
ik = T2.params->rowidx[I][K];
for (Gab = 0; Gab < nirreps; Gab++) {
Gjd = Gab; /* totally symmetric */
Gc = Gab ^ Gijk; /* totally symmetric */
Gd = Gj ^ Gjd;
nrows = virtpi[Gd];
ncols = ZDMAE.params->coltot[Gjd];
nlinks = virtpi[Gc];
dc = T2.col_offset[Gik][Gd];
jd = ZDMAE.row_offset[Gjd][J];
ZDMAE.matrix[Gjd] = global_dpd_->dpd_block_matrix(nrows, ncols);
global_dpd_->buf4_mat_irrep_rd_block(&ZDMAE, Gjd, jd, nrows);
if (nrows && ncols && nlinks)
C_DGEMM('n', 't', nrows, ncols, nlinks, 0.5, &(T2.matrix[Gik][ik][dc]), nlinks,
W1[Gab][0], nlinks, 1.0, ZDMAE.matrix[Gjd][0], ncols);
global_dpd_->buf4_mat_irrep_wrt_block(&ZDMAE, Gjd, jd, nrows);
global_dpd_->free_dpd_block(ZDMAE.matrix[Gjd], nrows, ncols);
}
/* Z_IJAM <-- -1/2 L_IJKABC t_MKBC */
/* sort W(AB,C) to W(A,BC) */
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk;
for (ab = 0; ab < F.params->coltot[Gab]; ab++) {
A = F.params->colorb[Gab][ab][0];
B = F.params->colorb[Gab][ab][1];
Ga = F.params->rsym[A];
a = A - vir_off[Ga];
for (c = 0; c < virtpi[Gc]; c++) {
C = vir_off[Gc] + c;
bc = F.params->colidx[B][C];
W2[Ga][a][bc] = W1[Gab][ab][c];
}
}
}
ij = ZLMAO.params->rowidx[I][J];
for (Gm = 0; Gm < nirreps; Gm++) {
Gbc = Gmk = Gm ^ Gk; /* totally symmetric */
Ga = Gij ^ Gm; /* totally symmetric */
nrows = virtpi[Ga];
ncols = T2.params->coltot[Gmk];
for (m = 0; m < occpi[Gm]; m++) {
M = occ_off[Gm] + m;
mk = T2.params->rowidx[M][K];
am = ZLMAO.col_offset[Gij][Ga] + m;
if (nrows && ncols)
C_DGEMV('n', nrows, ncols, -0.5, W2[Ga][0], ncols, T2.matrix[Gmk][mk], 1, 1.0,
&(ZLMAO.matrix[Gij][ij][am]), occpi[Gm]);
}
}
/* Z_IJMB <-- -1/2 L_IJKABC t_MKAC */
/* sort W(AB,C) to W(B,AC) */
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk;
for (ab = 0; ab < F.params->coltot[Gab]; ab++) {
A = F.params->colorb[Gab][ab][0];
B = F.params->colorb[Gab][ab][1];
Gb = F.params->ssym[B];
b = B - vir_off[Gb];
for (c = 0; c < virtpi[Gc]; c++) {
C = vir_off[Gc] + c;
ac = F.params->colidx[A][C];
W2[Gb][b][ac] = W1[Gab][ab][c];
}
}
}
ij = ZIMLE.params->rowidx[I][J];
for (Gm = 0; Gm < nirreps; Gm++) {
Gb = Gm ^ Gij; /* totally symmetric */
Gmk = Gm ^ Gk;
nrows = virtpi[Gb];
ncols = T2.params->coltot[Gmk];
for (m = 0; m < occpi[Gm]; m++) {
M = occ_off[Gm] + m;
mk = T2.params->rowidx[M][K];
mb = ZIMLE.col_offset[Gij][Gm] + m * virtpi[Gb];
if (nrows && ncols)
C_DGEMV('n', nrows, ncols, -0.5, W2[Gb][0], ncols, T2.matrix[Gmk][mk], 1, 1.0,
&(ZIMLE.matrix[Gij][ij][mb]), 1);
}
}
} /* k */
} /* j */
} /* i */
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk; /* totally symmetric */
global_dpd_->free_dpd_block(W1[Gab], F.params->coltot[Gab], virtpi[Gc]);
}
for (Ga = 0; Ga < nirreps; Ga++) {
Gbc = Ga ^ Gijk; /* totally symmetric */
global_dpd_->free_dpd_block(W2[Ga], virtpi[Ga], F.params->coltot[Gbc]);
}
} /* Gk */
} /* Gj */
} /* Gi */
free(W1);
free(W2);
global_dpd_->buf4_close(&E);
global_dpd_->buf4_close(&F);
global_dpd_->buf4_close(&L);
global_dpd_->file2_close(&fIJ);
global_dpd_->file2_close(&fAB);
global_dpd_->file2_close(&FME);
global_dpd_->file2_close(&LIA);
global_dpd_->buf4_close(&Dints);
global_dpd_->buf4_close(&LIJAB);
global_dpd_->buf4_close(&WMAFE);
for (h = 0; h < nirreps; h++) global_dpd_->buf4_mat_irrep_close(&WMNIE, h);
global_dpd_->buf4_close(&WMNIE);
global_dpd_->buf4_close(&ZIGDE);
global_dpd_->buf4_close(&ZDMAE);
for (h = 0; h < nirreps; h++) {
global_dpd_->buf4_mat_irrep_wrt(&ZLMAO, h);
global_dpd_->buf4_mat_irrep_close(&ZLMAO, h);
}
global_dpd_->buf4_close(&ZLMAO);
for (h = 0; h < nirreps; h++) {
global_dpd_->buf4_mat_irrep_wrt(&ZIMLE, h);
global_dpd_->buf4_mat_irrep_close(&ZIMLE, h);
}
global_dpd_->buf4_close(&ZIMLE);
for (h = 0; h < nirreps; h++) global_dpd_->buf4_mat_irrep_close(&T2, h);
global_dpd_->buf4_close(&T2);
for (h = 0; h < nirreps; h++) {
global_dpd_->buf4_mat_irrep_wrt(&L2new, h);
global_dpd_->buf4_mat_irrep_close(&L2new, h);
}
global_dpd_->buf4_init(&D2, PSIF_CC_DENOM, 0, 0, 5, 0, 5, 0, "dIjAb");
global_dpd_->buf4_dirprd(&D2, &L2new);
global_dpd_->buf4_close(&D2);
global_dpd_->buf4_init(&L2, PSIF_CC_LAMBDA, 0, 0, 5, 2, 7, 0, "New LIJAB");
global_dpd_->buf4_axpy(&L2new, &L2, 1);
global_dpd_->buf4_close(&L2);
global_dpd_->buf4_close(&L2new);
}
void cc3_l3l2_RHF_AAB() {
int h, nirreps;
int *occ_off, *occpi;
int *vir_off, *virtpi;
int Gi, Gj, Gk, Gijk;
int Ga, Gb, Gc, Gab;
int i, j, k, I, J, K;
int a, b, c, A, B, C;
int ab;
double ***W1, ***W2;
dpdbuf4 L2AA, L2AB, L2BA, EAA, EAB, EBA, FAA, FAB, FBA;
dpdfile2 fIJ, fAB, fij, fab;
dpdbuf4 DAAints, DABints, LIJAB, LIjAb;
dpdfile2 LIA, Lia, FME, Fme;
dpdbuf4 L2AAnew, L2ABnew, L2, D2;
dpdbuf4 WmAfE, WMnIe, WMAFE, WMaFe, WMNIE, WmNiE;
dpdbuf4 ZIGDE, T2AB, T2AA, ZIgDe;
dpdbuf4 ZDMAE, ZDmAe, ZdMAe;
dpdbuf4 ZLMAO, ZLmAo;
dpdbuf4 ZIMLE, ZImLe, ZImlE;
int nrows, ncols, nlinks;
int Gcb, cb;
int Gij, ij, Gji, ji, Gjk, jk, kj, Gkj;
int Gd, d, DD, ad, da, Gkd, kd;
int Gm, m, M, Gmi, mi, im, mc;
int Gid, id, dc, cd;
int Gac, ac, Gca, ca, bd, db;
int Gbc, bc, Gmk, mk, km, Gim, ma, am;
int Gik, ik, Gki, ki, Gjd, jd;
int Gmj, mj, cm, Gjm, jm;
int mb;
double **Z;
nirreps = moinfo.nirreps;
occpi = moinfo.occpi;
occ_off = moinfo.occ_off;
virtpi = moinfo.virtpi;
vir_off = moinfo.vir_off;
global_dpd_->buf4_init(&L2AAnew, PSIF_CC3_MISC, 0, 0, 5, 0, 5, 0, "CC3 LIJAB");
for (h = 0; h < nirreps; h++) global_dpd_->buf4_mat_irrep_init(&L2AAnew, h);
global_dpd_->buf4_init(&L2ABnew, PSIF_CC3_MISC, 0, 0, 5, 0, 5, 0, "CC3 LIjAb");
for (h = 0; h < nirreps; h++) global_dpd_->buf4_mat_irrep_init(&L2ABnew, h);
global_dpd_->buf4_init(&T2AB, PSIF_CC_TAMPS, 0, 0, 5, 0, 5, 0, "tIjAb");
global_dpd_->buf4_init(&T2AA, PSIF_CC_TAMPS, 0, 0, 5, 2, 7, 0, "tIJAB");
for (h = 0; h < nirreps; h++) {
global_dpd_->buf4_mat_irrep_init(&T2AB, h);
global_dpd_->buf4_mat_irrep_rd(&T2AB, h);
global_dpd_->buf4_mat_irrep_init(&T2AA, h);
global_dpd_->buf4_mat_irrep_rd(&T2AA, h);
}
global_dpd_->buf4_init(&ZIGDE, PSIF_CC3_MISC, 0, 10, 5, 10, 5, 0, "CC3 ZIGDE");
global_dpd_->buf4_scm(&ZIGDE, 0.0); /* this must be cleared in each iteration */
global_dpd_->buf4_init(&ZIgDe, PSIF_CC3_MISC, 0, 10, 5, 10, 5, 0, "CC3 ZIgDe");
global_dpd_->buf4_scm(&ZIgDe, 0.0); /* this must be cleared in each iteration */
global_dpd_->buf4_init(&ZDMAE, PSIF_CC3_MISC, 0, 10, 5, 10, 5, 0, "CC3 ZDMAE (MD,AE)");
global_dpd_->buf4_scm(&ZDMAE, 0.0); /* must be cleared in each iteration */
global_dpd_->buf4_init(&ZDmAe, PSIF_CC3_MISC, 0, 10, 5, 10, 5, 0, "CC3 ZDmAe (mD,Ae)");
global_dpd_->buf4_scm(&ZDmAe, 0.0); /* must be cleared in each iteration */
global_dpd_->buf4_init(&ZdMAe, PSIF_CC3_MISC, 0, 10, 5, 10, 5, 0, "CC3 ZdMAe (Md,Ae)");
global_dpd_->buf4_scm(&ZdMAe, 0.0); /* must be cleared in each iteration */
global_dpd_->buf4_init(&ZLMAO, PSIF_CC3_MISC, 0, 0, 11, 0, 11, 0, "CC3 ZLMAO");
global_dpd_->buf4_init(&ZLmAo, PSIF_CC3_MISC, 0, 0, 11, 0, 11, 0, "CC3 ZLmAo");
for (h = 0; h < nirreps; h++) {
global_dpd_->buf4_mat_irrep_init(&ZLMAO, h);
global_dpd_->buf4_mat_irrep_rd(&ZLMAO, h);
global_dpd_->buf4_mat_irrep_init(&ZLmAo, h);
}
global_dpd_->buf4_init(&ZIMLE, PSIF_CC3_MISC, 0, 0, 10, 0, 10, 0, "CC3 ZIMLE");
global_dpd_->buf4_init(&ZImLe, PSIF_CC3_MISC, 0, 0, 10, 0, 10, 0, "CC3 ZImLe");
global_dpd_->buf4_init(&ZImlE, PSIF_CC3_MISC, 0, 0, 10, 0, 10, 0, "CC3 ZImlE");
for (h = 0; h < nirreps; h++) {
global_dpd_->buf4_mat_irrep_init(&ZIMLE, h);
global_dpd_->buf4_mat_irrep_rd(&ZIMLE, h);
global_dpd_->buf4_mat_irrep_init(&ZImLe, h);
global_dpd_->buf4_mat_irrep_init(&ZImlE, h);
}
global_dpd_->buf4_init(&WmAfE, PSIF_CC3_HET1, 0, 10, 5, 10, 5, 0, "CC3 WAbEi (iE,bA)");
global_dpd_->buf4_init(&WMAFE, PSIF_CC3_HET1, 0, 10, 5, 10, 7, 0, "CC3 WABEI (IE,B>A)");
global_dpd_->buf4_init(&WMaFe, PSIF_CC3_HET1, 0, 10, 5, 10, 5, 0, "CC3 WaBeI (Ie,Ba)");
global_dpd_->buf4_init(&WMnIe, PSIF_CC3_HET1, 0, 0, 10, 0, 10, 0, "CC3 WMbIj (Ij,Mb)");
global_dpd_->buf4_init(&WMNIE, PSIF_CC3_HET1, 0, 0, 10, 2, 10, 0, "CC3 WMBIJ (I>J,MB)");
global_dpd_->buf4_init(&WmNiE, PSIF_CC3_HET1, 0, 0, 10, 0, 10, 0, "CC3 WmBiJ (iJ,mB)");
for (h = 0; h < nirreps; h++) {
global_dpd_->buf4_mat_irrep_init(&WMnIe, h);
global_dpd_->buf4_mat_irrep_rd(&WMnIe, h);
global_dpd_->buf4_mat_irrep_init(&WMNIE, h);
global_dpd_->buf4_mat_irrep_rd(&WMNIE, h);
global_dpd_->buf4_mat_irrep_init(&WmNiE, h);
global_dpd_->buf4_mat_irrep_rd(&WmNiE, h);
}
global_dpd_->file2_init(&fIJ, PSIF_CC_OEI, 0, 0, 0, "fIJ");
global_dpd_->file2_init(&fAB, PSIF_CC_OEI, 0, 1, 1, "fAB");
global_dpd_->file2_init(&fij, PSIF_CC_OEI, 0, 0, 0, "fij");
global_dpd_->file2_init(&fab, PSIF_CC_OEI, 0, 1, 1, "fab");
global_dpd_->buf4_init(&L2AA, PSIF_CC_LAMBDA, 0, 0, 5, 2, 7, 0, "LIJAB");
global_dpd_->buf4_init(&L2AB, PSIF_CC_LAMBDA, 0, 0, 5, 0, 5, 0, "LIjAb");
global_dpd_->buf4_init(&L2BA, PSIF_CC_LAMBDA, 0, 0, 5, 0, 5, 0, "LiJaB");
global_dpd_->buf4_init(&FAA, PSIF_CC3_HET1, 0, 10, 5, 10, 7, 0, "CC3 WAMEF (MA,F>E)");
global_dpd_->buf4_init(&FAB, PSIF_CC3_HET1, 0, 10, 5, 10, 5, 0, "CC3 WaMeF (Ma,Fe)");
global_dpd_->buf4_init(&FBA, PSIF_CC3_HET1, 0, 10, 5, 10, 5, 0, "CC3 WAmEf (mA,fE)");
global_dpd_->buf4_init(&EAA, PSIF_CC3_HET1, 0, 0, 10, 2, 10, 0, "CC3 WMNIE (M>N,IE)");
global_dpd_->buf4_init(&EAB, PSIF_CC3_HET1, 0, 0, 10, 0, 10, 0, "CC3 WMnIe (Mn,Ie)");
global_dpd_->buf4_init(&EBA, PSIF_CC3_HET1, 0, 0, 10, 0, 10, 0, "CC3 WmNiE (mN,iE)");
global_dpd_->buf4_init(&DAAints, PSIF_CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij||ab>");
global_dpd_->buf4_init(&DABints, PSIF_CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
global_dpd_->buf4_init(&LIJAB, PSIF_CC_LAMBDA, 0, 0, 5, 2, 7, 0, "LIJAB");
global_dpd_->buf4_init(&LIjAb, PSIF_CC_LAMBDA, 0, 0, 5, 0, 5, 0, "LIjAb");
global_dpd_->file2_init(&LIA, PSIF_CC_LAMBDA, 0, 0, 1, "LIA");
global_dpd_->file2_init(&Lia, PSIF_CC_LAMBDA, 0, 0, 1, "Lia");
global_dpd_->file2_init(&FME, PSIF_CC_OEI, 0, 0, 1, "FME");
global_dpd_->file2_init(&Fme, PSIF_CC_OEI, 0, 0, 1, "Fme");
W1 = (double ***)malloc(nirreps * sizeof(double **));
W2 = (double ***)malloc(nirreps * sizeof(double **));
for (Gi = 0; Gi < nirreps; Gi++) {
for (Gj = 0; Gj < nirreps; Gj++) {
Gij = Gji = Gi ^ Gj;
for (Gk = 0; Gk < nirreps; Gk++) {
Gijk = Gi ^ Gj ^ Gk;
Gjk = Gkj = Gj ^ Gk;
Gik = Gki = Gi ^ Gk;
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk; /* totally symmetric */
W1[Gab] = global_dpd_->dpd_block_matrix(FAA.params->coltot[Gab], virtpi[Gc]);
}
for (Ga = 0; Ga < nirreps; Ga++) {
Gcb = Ga ^ Gijk; /* assumes totally symmetric */
W2[Ga] =
global_dpd_->dpd_block_matrix(virtpi[Ga], WmAfE.params->coltot[Gcb]); /* alpha-beta-alpha */
}
for (i = 0; i < occpi[Gi]; i++) {
I = occ_off[Gi] + i;
for (j = 0; j < occpi[Gj]; j++) {
J = occ_off[Gj] + j;
for (k = 0; k < occpi[Gk]; k++) {
K = occ_off[Gk] + k;
L3_AAB(W1, nirreps, I, Gi, J, Gj, K, Gk, &L2AA, &L2AB, &L2BA, &FAA, &FAB, &FBA, &EAA, &EAB,
&EBA, &fIJ, &fij, &fAB, &fab, &DAAints, &DABints, &LIJAB, &LIjAb, &LIA, &Lia, &FME,
&Fme, occpi, occ_off, occpi, occ_off, virtpi, vir_off, virtpi, vir_off);
/* t_JIDA <-- t_IJkABc W_kDcB */
/* sort W1(AB,c) to W2(A,cB) */
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk;
for (ab = 0; ab < FAA.params->coltot[Gab]; ab++) {
A = FAA.params->colorb[Gab][ab][0];
B = FAA.params->colorb[Gab][ab][1];
Ga = FAA.params->rsym[A];
a = A - vir_off[Ga];
for (c = 0; c < virtpi[Gc]; c++) {
C = vir_off[Gc] + c;
cb = WmAfE.params->colidx[C][B];
W2[Ga][a][cb] = W1[Gab][ab][c];
}
}
}
ji = L2AAnew.params->rowidx[J][I];
for (Gd = 0; Gd < nirreps; Gd++) {
Gcb = Gkd = Gk ^ Gd; /* assumes totally symmetric */
Ga = Gd ^ Gij; /* assumes totally symmetric */
kd = WmAfE.row_offset[Gkd][K];
WmAfE.matrix[Gkd] =
global_dpd_->dpd_block_matrix(virtpi[Gd], WmAfE.params->coltot[Gkd]);
global_dpd_->buf4_mat_irrep_rd_block(&WmAfE, Gkd, kd, virtpi[Gd]);
Z = block_matrix(virtpi[Ga], virtpi[Gd]);
nrows = virtpi[Ga];
ncols = virtpi[Gd];
nlinks = WmAfE.params->coltot[Gkd];
if (nrows && ncols && nlinks)
C_DGEMM('n', 't', nrows, ncols, nlinks, 1.0, W2[Ga][0], nlinks,
WmAfE.matrix[Gkd][0], nlinks, 0.0, Z[0], ncols);
for (a = 0; a < virtpi[Ga]; a++) {
A = vir_off[Ga] + a;
for (d = 0; d < virtpi[Gd]; d++) {
DD = vir_off[Gd] + d;
ad = L2AAnew.params->colidx[A][DD];
da = L2AAnew.params->colidx[DD][A];
L2AAnew.matrix[Gij][ji][ad] += -Z[a][d];
L2AAnew.matrix[Gij][ji][da] += Z[a][d];
}
}
global_dpd_->free_dpd_block(WmAfE.matrix[Gkd], virtpi[Gd], WmAfE.params->coltot[Gkd]);
free_block(Z);
}
/* t_MIAB <--- +t_IJkABc W_JkMc */
/* t_IMAB <--- -t_IJkABc W_JkMc */
jk = WMnIe.params->rowidx[J][K];
for (Gm = 0; Gm < nirreps; Gm++) {
Gab = Gmi = Gm ^ Gi; /* assumes totally symmetric */
Gc = Gab ^ Gijk; /* assumes totally symmetric */
mc = WMnIe.col_offset[Gjk][Gm];
nrows = FAA.params->coltot[Gab];
ncols = occpi[Gm];
nlinks = virtpi[Gc];
Z = global_dpd_->dpd_block_matrix(nrows, ncols);
if (nrows && ncols && nlinks)
C_DGEMM('n', 't', nrows, ncols, nlinks, 1.0, W1[Gab][0], nlinks,
&(WMnIe.matrix[Gjk][jk][mc]), nlinks, 0.0, Z[0], ncols);
for (m = 0; m < ncols; m++) {
M = occ_off[Gm] + m;
mi = L2AAnew.params->rowidx[M][I];
im = L2AAnew.params->rowidx[I][M];
for (ab = 0; ab < nrows; ab++) {
L2AAnew.matrix[Gmi][mi][ab] += Z[ab][m];
L2AAnew.matrix[Gmi][im][ab] -= Z[ab][m];
}
}
global_dpd_->free_dpd_block(Z, nrows, ncols);
}
/* t_JkDc <-- 1/2 t_IJkABc W_IDAB */
/* t_KjCd <-- 1/2 t_IJkABc W_IDAB */
jk = L2ABnew.params->rowidx[J][K];
kj = L2ABnew.params->rowidx[K][J];
for (Gd = 0; Gd < nirreps; Gd++) {
Gab = Gid = Gi ^ Gd; /* assumes totally symmetric */
Gc = Gab ^ Gijk; /* assumes totally symmetric */
id = WMAFE.row_offset[Gid][I];
WMAFE.matrix[Gid] =
global_dpd_->dpd_block_matrix(virtpi[Gd], WMAFE.params->coltot[Gid]);
global_dpd_->buf4_mat_irrep_rd_block(&WMAFE, Gid, id, virtpi[Gd]);
Z = block_matrix(virtpi[Gc], virtpi[Gd]);
nrows = virtpi[Gc];
ncols = virtpi[Gd];
nlinks = WMAFE.params->coltot[Gid];
if (nrows && ncols && nlinks)
C_DGEMM('t', 't', nrows, ncols, nlinks, 0.5, W1[Gab][0], nrows,
WMAFE.matrix[Gid][0], nlinks, 0.0, Z[0], ncols);
for (c = 0; c < virtpi[Gc]; c++) {
C = vir_off[Gc] + c;
for (d = 0; d < virtpi[Gd]; d++) {
DD = vir_off[Gd] + d;
dc = L2ABnew.params->colidx[DD][C];
cd = L2ABnew.params->colidx[C][DD];
L2ABnew.matrix[Gjk][jk][dc] += Z[c][d];
L2ABnew.matrix[Gjk][kj][cd] += Z[c][d];
}
}
free_block(Z);
global_dpd_->free_dpd_block(WMAFE.matrix[Gid], virtpi[Gd], WMAFE.params->coltot[Gid]);
}
/* t_JkBd <-- t_IJkABc W_IdAc */
/* t_KjBd <-- t_IJkABc W_IdAc */
/* sort W1(AB,c) to W2(B,Ac) */
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk;
for (ab = 0; ab < FAA.params->coltot[Gab]; ab++) {
A = FAA.params->colorb[Gab][ab][0];
B = FAA.params->colorb[Gab][ab][1];
Gb = FAA.params->ssym[B];
b = B - vir_off[Gb];
for (c = 0; c < virtpi[Gc]; c++) {
C = vir_off[Gc] + c;
ac = WMaFe.params->colidx[A][C];
W2[Gb][b][ac] = W1[Gab][ab][c];
}
}
}
jk = L2ABnew.params->rowidx[J][K];
kj = L2ABnew.params->rowidx[K][J];
for (Gd = 0; Gd < nirreps; Gd++) {
Gac = Gid = Gi ^ Gd; /* assumes totally symmetric */
Gb = Gac ^ Gijk; /* assumes totally symmetric */
id = WMaFe.row_offset[Gid][I];
WMaFe.matrix[Gid] =
global_dpd_->dpd_block_matrix(virtpi[Gd], WMaFe.params->coltot[Gid]);
global_dpd_->buf4_mat_irrep_rd_block(&WMaFe, Gid, id, virtpi[Gd]);
Z = block_matrix(virtpi[Gb], virtpi[Gd]);
nrows = virtpi[Gb];
ncols = virtpi[Gd];
nlinks = WMaFe.params->coltot[Gid];
if (nrows && ncols && nlinks)
C_DGEMM('n', 't', nrows, ncols, nlinks, 1.0, W2[Gb][0], nlinks,
WMaFe.matrix[Gid][0], nlinks, 0.0, Z[0], ncols);
for (b = 0; b < virtpi[Gb]; b++) {
B = vir_off[Gb] + b;
for (d = 0; d < virtpi[Gd]; d++) {
DD = vir_off[Gd] + d;
bd = L2ABnew.params->colidx[B][DD];
db = L2ABnew.params->colidx[DD][B];
L2ABnew.matrix[Gjk][jk][bd] += Z[b][d];
L2ABnew.matrix[Gjk][kj][db] += Z[b][d];
}
}
global_dpd_->free_dpd_block(WMaFe.matrix[Gid], virtpi[Gd], WMaFe.params->coltot[Gid]);
free_block(Z);
}
/* t_MkBc <-- 1/2 t_IJkABc W_IJMA */
/* sort W(AB,c) to W(A,Bc) */
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk; /* assumes totally symmetric */
for (ab = 0; ab < FAA.params->coltot[Gab]; ab++) {
A = FAA.params->colorb[Gab][ab][0];
B = FAA.params->colorb[Gab][ab][1];
Ga = FAA.params->rsym[A];
a = A - vir_off[Ga];
for (c = 0; c < virtpi[Gc]; c++) {
C = vir_off[Gc] + c;
bc = L2ABnew.params->colidx[B][C];
W2[Ga][a][bc] = W1[Gab][ab][c];
}
}
}
ij = WMNIE.params->rowidx[I][J];
for (Gm = 0; Gm < nirreps; Gm++) {
Gbc = Gmk = Gm ^ Gk; /* assumes totally symmetric */
Ga = Gbc ^ Gijk; /* assumes totally symmetric */
ma = WMNIE.col_offset[Gij][Gm];
nrows = L2ABnew.params->coltot[Gmk];
ncols = occpi[Gm];
nlinks = virtpi[Ga];
Z = global_dpd_->dpd_block_matrix(nrows, ncols);
if (nrows && ncols && nlinks)
C_DGEMM('t', 't', nrows, ncols, nlinks, 0.5, W2[Ga][0], nrows,
&(WMNIE.matrix[Gij][ij][ma]), nlinks, 0.0, Z[0], ncols);
for (m = 0; m < occpi[Gm]; m++) {
M = occ_off[Gm] + m;
mk = L2ABnew.params->rowidx[M][K];
km = L2ABnew.params->rowidx[K][M];
for (Gb = 0; Gb < nirreps; Gb++) {
Gc = Gbc ^ Gb;
for (b = 0; b < virtpi[Gb]; b++) {
B = vir_off[Gb] + b;
for (c = 0; c < virtpi[Gc]; c++) {
C = vir_off[Gc] + c;
bc = L2ABnew.params->colidx[B][C];
cb = L2ABnew.params->colidx[C][B];
L2ABnew.matrix[Gmk][mk][bc] += Z[bc][m];
L2ABnew.matrix[Gmk][km][cb] += Z[bc][m];
}
}
}
}
global_dpd_->free_dpd_block(Z, nrows, ncols);
}
/* t_ImBc <-- t_IJkABc W_kJmA */
/* sort W(AB,c) to W(A,Bc) */
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk; /* assumes totally symmetric */
for (ab = 0; ab < FAA.params->coltot[Gab]; ab++) {
A = FAA.params->colorb[Gab][ab][0];
B = FAA.params->colorb[Gab][ab][1];
Ga = FAA.params->rsym[A];
a = A - vir_off[Ga];
for (c = 0; c < virtpi[Gc]; c++) {
C = vir_off[Gc] + c;
bc = L2ABnew.params->colidx[B][C];
W2[Ga][a][bc] = W1[Gab][ab][c];
}
}
}
kj = WmNiE.params->rowidx[K][J];
for (Gm = 0; Gm < nirreps; Gm++) {
Gbc = Gim = Gi ^ Gm; /* assumes totally symmetric */
Ga = Gbc ^ Gijk; /* assumes totally symmetric */
ma = WmNiE.col_offset[Gjk][Gm];
nrows = L2ABnew.params->coltot[Gim];
ncols = occpi[Gm];
nlinks = virtpi[Ga];
Z = global_dpd_->dpd_block_matrix(nrows, ncols);
if (nrows && ncols && nlinks)
C_DGEMM('t', 't', nrows, ncols, nlinks, 1.0, W2[Ga][0], nrows,
&(WmNiE.matrix[Gjk][kj][ma]), nlinks, 0.0, Z[0], ncols);
for (m = 0; m < occpi[Gm]; m++) {
M = occ_off[Gm] + m;
im = L2ABnew.params->rowidx[I][M];
mi = L2ABnew.params->rowidx[M][I];
for (Gb = 0; Gb < nirreps; Gb++) {
Gc = Gbc ^ Gb;
for (b = 0; b < virtpi[Gb]; b++) {
B = vir_off[Gb] + b;
for (c = 0; c < virtpi[Gc]; c++) {
C = vir_off[Gc] + c;
bc = L2ABnew.params->colidx[B][C];
cb = L2ABnew.params->colidx[C][B];
L2ABnew.matrix[Gim][im][bc] += Z[bc][m];
L2ABnew.matrix[Gim][mi][cb] += Z[bc][m];
}
}
}
}
global_dpd_->free_dpd_block(Z, nrows, ncols);
}
/* Z_IDAB <-- L_IJkABc t_JkDc */
jk = T2AB.params->rowidx[J][K];
for (Gab = 0; Gab < nirreps; Gab++) {
Gid = Gab; /* totally symmetric */
Gc = Gab ^ Gijk; /* totally symmetric */
Gd = Gi ^ Gid;
nrows = virtpi[Gd];
ncols = ZIGDE.params->coltot[Gid];
nlinks = virtpi[Gc];
dc = T2AB.col_offset[Gjk][Gd];
id = ZIGDE.row_offset[Gid][I];
ZIGDE.matrix[Gid] = global_dpd_->dpd_block_matrix(nrows, ncols);
if (nrows && ncols && nlinks) {
global_dpd_->buf4_mat_irrep_rd_block(&ZIGDE, Gid, id, nrows);
C_DGEMM('n', 't', nrows, ncols, nlinks, 1.0, &(T2AB.matrix[Gjk][jk][dc]), nlinks,
W1[Gab][0], nlinks, 1.0, ZIGDE.matrix[Gid][0], ncols);
global_dpd_->buf4_mat_irrep_wrt_block(&ZIGDE, Gid, id, nrows);
}
global_dpd_->free_dpd_block(ZIGDE.matrix[Gid], nrows, ncols);
}
/* ZkDCa <-- 1/2 L_ijKabC t_ijdb */
ij = T2AA.params->rowidx[I][J];
/* sort W(ab,C) to W(b,Ca) */
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk; /* assumes totally symmetric */
for (ab = 0; ab < FAA.params->coltot[Gab]; ab++) {
A = FAA.params->colorb[Gab][ab][0];
B = FAA.params->colorb[Gab][ab][1];
Gb = FAA.params->ssym[B];
b = B - vir_off[Gb];
for (c = 0; c < virtpi[Gc]; c++) {
C = vir_off[Gc] + c;
ca = ZIgDe.params->colidx[C][A];
W2[Gb][b][ca] = W1[Gab][ab][c];
}
}
}
for (Gb = 0; Gb < nirreps; Gb++) {
Gd = Gb ^ Gij; /* totally symmetric */
Gca = Gkd = Gk ^ Gd; /* totally symmetric */
nrows = virtpi[Gd];
ncols = ZIgDe.params->coltot[Gkd];
nlinks = virtpi[Gb];
db = T2AA.col_offset[Gij][Gd];
kd = ZIgDe.row_offset[Gkd][K];
ZIgDe.matrix[Gkd] = global_dpd_->dpd_block_matrix(nrows, ncols);
global_dpd_->buf4_mat_irrep_rd_block(&ZIgDe, Gkd, kd, nrows);
if (nrows && ncols && nlinks)
C_DGEMM('n', 'n', nrows, ncols, nlinks, 0.5, &(T2AA.matrix[Gij][ij][db]), nlinks,
W2[Gb][0], ncols, 1.0, ZIgDe.matrix[Gkd][0], ncols);
global_dpd_->buf4_mat_irrep_wrt_block(&ZIgDe, Gkd, kd, nrows);
global_dpd_->free_dpd_block(ZIgDe.matrix[Gkd], nrows, ncols);
}
/* Z_IdAc <-- L_IJkABc t_JkBd */
jk = T2AB.params->rowidx[J][K];
/* sort W(AB,c) to W(B,Ac) */
for (Gab = 0; Gab < nirreps; Gab++) {
Gc = Gab ^ Gijk; /* assumes totally symmetric */
for (ab = 0; ab < FAA.params->coltot[Gab]; ab++) {
A = FAA.params->colorb[Gab][ab][0];
B = FAA.params->colorb[Gab][ab][1];
Gb = FAA.params->ssym[B];
b = B - vir_off[Gb];
for (c = 0; c < virtpi[Gc]; c++) {
C = vir_off[Gc] + c;
ac = ZIgDe.params->colidx[A][C];
W2[Gb][b][ac] = W1[Gab][ab][c];
}
}
}
for (Gb = 0; Gb < nirreps; Gb++) {
Gd = Gb ^ Gjk; /* totally symmetric */
Gac = Gid = Gi ^ Gd; /* totally symmetric */
nrows = virtpi[Gd];
ncols = ZIgDe.params->coltot[Gid];
nlinks = virtpi[Gb];
bd = T2AB.col_offset[Gjk][Gb];
id = ZIgDe.row_offset[Gid][I];
ZIgDe.matrix[Gid] = global_dpd_->dpd_block_matrix(nrows, ncols);
global_dpd_->buf4_mat_irrep_rd_block(&ZIgDe, Gid, id, nrows);
if (nrows && ncols && nlinks)
C_DGEMM('t', 'n', nrows, ncols, nlinks, 1.0, &(T2AB.matrix[Gjk][jk][bd]), nrows,
W2[Gb][0], ncols, 1.0, ZIgDe.matrix[Gid][0], ncols);
global_dpd_->buf4_mat_irrep_wrt_block(&ZIgDe, Gid, id, nrows);
global_dpd_->free_dpd_block(ZIgDe.matrix[Gid], nrows, ncols);
}
/* Z_JDAB <-- 1/2 L_IJkABc t_IkDc */
ik = T2AB.params->rowidx[I][K];
for (Gab = 0; Gab < nirreps; Gab++) {
Gjd = Gab; /* totally symmetric */
Gc = Gab ^ Gijk; /* totally symmetric */