Gijab_RHF.cc

/*
 * @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 CCDENSITY
    \brief Enter brief description of file here
*/
#include <stdio.h>
#include "psi4/libdpd/dpd.h"
#include "MOInfo.h"
#include "Params.h"
#include "Frozen.h"
#define EXTERN
#include "globals.h"

namespace psi {
namespace ccdensity {

void Gijab_RHF() {
    int h, nirreps, i, a, m, e, I, A, M, E, Isym, Asym, Msym, Esym, row, col;
    int j, b, J, B, Jsym, Bsym;
    double value;
    dpdfile2 T1, L1, g, ZZ, ZZ2, T1A, T1B;
    dpdbuf4 G, L, T, V, Z, Z1, Z2;
    bool T2_L2_V = true;

    /*  T2 * L2 * V is absent in CC2 Lagrangian */
    if (params.wfn == "CC2" && params.dertype == 1) T2_L2_V = false;

    nirreps = moinfo.nirreps;

    if (T2_L2_V) {
        /* ( g(I,M) + L(M,E) T(I,E) ) --> Z(I,M)(TMP0)  */
        global_dpd_->file2_init(&g, PSIF_CC_GLG, 0, 0, 0, "GMI");
        global_dpd_->file2_copy(&g, PSIF_CC_TMP0, "Z(I,M)");
        global_dpd_->file2_close(&g);
    }
    global_dpd_->file2_init(&ZZ, PSIF_CC_TMP0, 0, 0, 0, "Z(I,M)");
    global_dpd_->file2_init(&L1, PSIF_CC_GLG, 0, 0, 1, "LIA");
    global_dpd_->file2_init(&T1, PSIF_CC_OEI, 0, 0, 1, "tIA");
    if (T2_L2_V)
        global_dpd_->contract222(&T1, &L1, &ZZ, 0, 0, 1.0, 1.0);
    else
        global_dpd_->contract222(&T1, &L1, &ZZ, 0, 0, 1.0, 0.0);
    global_dpd_->file2_close(&T1);
    global_dpd_->file2_close(&L1);
    global_dpd_->file2_close(&ZZ);

    if (T2_L2_V) {
        /* ( g(i,m) + L(m,e) T(i,e) ) --> Z(i,m)(TMP1)  */
        global_dpd_->file2_init(&g, PSIF_CC_GLG, 0, 0, 0, "Gmi");
        global_dpd_->file2_copy(&g, PSIF_CC_TMP1, "Z(i,m)");
        global_dpd_->file2_close(&g);
    }
    global_dpd_->file2_init(&ZZ, PSIF_CC_TMP1, 0, 0, 0, "Z(i,m)");
    global_dpd_->file2_init(&L1, PSIF_CC_GLG, 0, 0, 1, "Lia");
    global_dpd_->file2_init(&T1, PSIF_CC_OEI, 0, 0, 1, "tia");
    if (T2_L2_V)
        global_dpd_->contract222(&T1, &L1, &ZZ, 0, 0, 1.0, 1.0);
    else
        global_dpd_->contract222(&T1, &L1, &ZZ, 0, 0, 1.0, 0.0);
    global_dpd_->file2_close(&T1);
    global_dpd_->file2_close(&L1);
    global_dpd_->file2_close(&ZZ);

    if (T2_L2_V) {
        /* ( g(E,A) - L(M,E) T(M,A) ) --> Z(E,A)(TMP2) */
        global_dpd_->file2_init(&g, PSIF_CC_GLG, 0, 1, 1, "GAE");
        global_dpd_->file2_copy(&g, PSIF_CC_TMP2, "Z(E,A)");
        global_dpd_->file2_close(&g);
    }
    global_dpd_->file2_init(&ZZ, PSIF_CC_TMP2, 0, 1, 1, "Z(E,A)");
    global_dpd_->file2_init(&L1, PSIF_CC_GLG, 0, 0, 1, "LIA");
    global_dpd_->file2_init(&T1, PSIF_CC_OEI, 0, 0, 1, "tIA");
    if (T2_L2_V)
        global_dpd_->contract222(&L1, &T1, &ZZ, 1, 1, -1.0, 1.0);
    else
        global_dpd_->contract222(&L1, &T1, &ZZ, 1, 1, -1.0, 0.0);
    global_dpd_->file2_close(&T1);
    global_dpd_->file2_close(&L1);
    global_dpd_->file2_close(&ZZ);

    if (T2_L2_V) {
        /* ( g(e,a) - L(m,e) T(m,a) ) --> Z(e,a)(TMP3) */
        global_dpd_->file2_init(&g, PSIF_CC_GLG, 0, 1, 1, "Gae");
        global_dpd_->file2_copy(&g, PSIF_CC_TMP3, "Z(e,a)");
        global_dpd_->file2_close(&g);
    }
    global_dpd_->file2_init(&ZZ, PSIF_CC_TMP3, 0, 1, 1, "Z(e,a)");
    global_dpd_->file2_init(&L1, PSIF_CC_GLG, 0, 0, 1, "Lia");
    global_dpd_->file2_init(&T1, PSIF_CC_OEI, 0, 0, 1, "tia");
    if (T2_L2_V)
        global_dpd_->contract222(&L1, &T1, &ZZ, 1, 1, -1.0, 1.0);
    else
        global_dpd_->contract222(&L1, &T1, &ZZ, 1, 1, -1.0, 0.0);
    global_dpd_->file2_close(&T1);
    global_dpd_->file2_close(&L1);
    global_dpd_->file2_close(&ZZ);

    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, 0, 1, "tia");
    global_dpd_->file2_mat_init(&T1B);
    global_dpd_->file2_mat_rd(&T1B);

    /* ( - T(IA,ME) + 2 * T(I,E) T(M,A) ) --> Z(IA,ME) */
    global_dpd_->buf4_init(&T, PSIF_CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIAJB");
    global_dpd_->buf4_copy(&T, PSIF_CC_TMP4, "Z(IA,ME)");
    global_dpd_->buf4_close(&T);
    global_dpd_->buf4_init(&Z, PSIF_CC_TMP4, 0, 10, 10, 10, 10, 0, "Z(IA,ME)");
    global_dpd_->buf4_scm(&Z, -1.0);
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&Z, h);
        global_dpd_->buf4_mat_irrep_rd(&Z, h);
        for (row = 0; row < Z.params->rowtot[h]; row++) {
            i = Z.params->roworb[h][row][0];
            a = Z.params->roworb[h][row][1];
            I = T1A.params->rowidx[i];
            Isym = T1A.params->psym[i];
            A = T1A.params->colidx[a];
            Asym = T1A.params->qsym[a];

            for (col = 0; col < Z.params->coltot[h]; col++) {
                m = Z.params->colorb[h][col][0];
                e = Z.params->colorb[h][col][1];
                M = T1A.params->rowidx[m];
                Msym = T1A.params->psym[m];
                E = T1A.params->colidx[e];
                Esym = T1A.params->qsym[e];

                if ((Isym == Esym) && (Msym == Asym))
                    Z.matrix[h][row][col] += (2 * T1A.matrix[Isym][I][E] * T1A.matrix[Msym][M][A]);
            }
        }
        global_dpd_->buf4_mat_irrep_wrt(&Z, h);
        global_dpd_->buf4_mat_irrep_close(&Z, h);
    }
    global_dpd_->buf4_close(&Z);

    /* ( - T(ia,me) + 2 * T(i,e) T(m,a) ) --> Z(ia,me) */
    global_dpd_->buf4_init(&T, PSIF_CC_TAMPS, 0, 10, 10, 10, 10, 0, "tiajb");
    global_dpd_->buf4_copy(&T, PSIF_CC_TMP5, "Z(ia,me)");
    global_dpd_->buf4_close(&T);
    global_dpd_->buf4_init(&Z, PSIF_CC_TMP5, 0, 10, 10, 10, 10, 0, "Z(ia,me)");
    global_dpd_->buf4_scm(&Z, -1.0);
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&Z, h);
        global_dpd_->buf4_mat_irrep_rd(&Z, h);
        for (row = 0; row < Z.params->rowtot[h]; row++) {
            i = Z.params->roworb[h][row][0];
            a = Z.params->roworb[h][row][1];
            I = T1B.params->rowidx[i];
            Isym = T1B.params->psym[i];
            A = T1B.params->colidx[a];
            Asym = T1B.params->qsym[a];

            for (col = 0; col < Z.params->coltot[h]; col++) {
                m = Z.params->colorb[h][col][0];
                e = Z.params->colorb[h][col][1];
                M = T1B.params->rowidx[m];
                Msym = T1B.params->psym[m];
                E = T1B.params->colidx[e];
                Esym = T1B.params->qsym[e];

                if ((Isym == Esym) && (Msym == Asym))
                    Z.matrix[h][row][col] += (2 * T1B.matrix[Isym][I][E] * T1B.matrix[Msym][M][A]);
            }
        }
        global_dpd_->buf4_mat_irrep_wrt(&Z, h);
        global_dpd_->buf4_mat_irrep_close(&Z, h);
    }
    global_dpd_->buf4_close(&Z);

    /* ( - T(iA,Me) + 2 * T(i,e) T(M,A) ) --> Z(iA,Me) */
    global_dpd_->buf4_init(&T, PSIF_CC_TAMPS, 0, 10, 10, 10, 10, 0, "tjAIb");
    global_dpd_->buf4_copy(&T, PSIF_CC_TMP6, "Z(iA,Me)");
    global_dpd_->buf4_close(&T);
    global_dpd_->buf4_init(&Z, PSIF_CC_TMP6, 0, 10, 10, 10, 10, 0, "Z(iA,Me)");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&Z, h);
        global_dpd_->buf4_mat_irrep_rd(&Z, h);
        for (row = 0; row < Z.params->rowtot[h]; row++) {
            i = Z.params->roworb[h][row][0];
            a = Z.params->roworb[h][row][1];
            I = T1B.params->rowidx[i];
            Isym = T1B.params->psym[i];
            A = T1A.params->colidx[a];
            Asym = T1A.params->qsym[a];

            for (col = 0; col < Z.params->coltot[h]; col++) {
                m = Z.params->colorb[h][col][0];
                e = Z.params->colorb[h][col][1];
                M = T1A.params->rowidx[m];
                Msym = T1A.params->psym[m];
                E = T1B.params->colidx[e];
                Esym = T1B.params->qsym[e];

                if ((Isym == Esym) && (Msym == Asym))
                    Z.matrix[h][row][col] += (2 * T1B.matrix[Isym][I][E] * T1A.matrix[Msym][M][A]);
            }
        }
        global_dpd_->buf4_mat_irrep_wrt(&Z, h);
        global_dpd_->buf4_mat_irrep_close(&Z, h);
    }
    global_dpd_->buf4_close(&Z);

    /* ( - T(Ia,mE) + 2 * T(I,E) T(m,a) ) --> Z(Ia,mE) */
    global_dpd_->buf4_init(&T, PSIF_CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIbjA");
    global_dpd_->buf4_copy(&T, PSIF_CC_TMP7, "Z(Ia,mE)");
    global_dpd_->buf4_close(&T);
    global_dpd_->buf4_init(&Z, PSIF_CC_TMP7, 0, 10, 10, 10, 10, 0, "Z(Ia,mE)");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&Z, h);
        global_dpd_->buf4_mat_irrep_rd(&Z, h);
        for (row = 0; row < Z.params->rowtot[h]; row++) {
            i = Z.params->roworb[h][row][0];
            a = Z.params->roworb[h][row][1];
            I = T1A.params->rowidx[i];
            Isym = T1A.params->psym[i];
            A = T1B.params->colidx[a];
            Asym = T1B.params->qsym[a];

            for (col = 0; col < Z.params->coltot[h]; col++) {
                m = Z.params->colorb[h][col][0];
                e = Z.params->colorb[h][col][1];
                M = T1B.params->rowidx[m];
                Msym = T1B.params->psym[m];
                E = T1A.params->colidx[e];
                Esym = T1A.params->qsym[e];

                if ((Isym == Esym) && (Msym == Asym))
                    Z.matrix[h][row][col] += (2 * T1A.matrix[Isym][I][E] * T1B.matrix[Msym][M][A]);
            }
        }
        global_dpd_->buf4_mat_irrep_wrt(&Z, h);
        global_dpd_->buf4_mat_irrep_close(&Z, h);
    }
    global_dpd_->buf4_close(&Z);

    global_dpd_->file2_mat_close(&T1A);
    global_dpd_->file2_close(&T1A);
    global_dpd_->file2_mat_close(&T1B);
    global_dpd_->file2_close(&T1B);

    /* L(Ij,Ab) */
    global_dpd_->buf4_init(&L, PSIF_CC_GLG, 0, 0, 5, 0, 5, 0, "LIjAb");
    global_dpd_->buf4_copy(&L, PSIF_CC_GAMMA, "GIjAb");
    global_dpd_->buf4_close(&L);
    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
    /* add the T3 contributions to CCSD(T) tpdm calculated in cctriples*/
    if (params.wfn == "CCSD_T") {
        global_dpd_->buf4_init(&V, PSIF_CC_DINTS, 0, 0, 5, 0, 5, 0, "GIjAb(T)");
        global_dpd_->buf4_axpy(&V, &G, 1.0);
        global_dpd_->buf4_close(&V);
    }

    /* Tau(Ij,Ab) * (L0*R0 = 1, ground or 0, excited */
    if (params.ground) {
        global_dpd_->buf4_init(&T, PSIF_CC_TAMPS, 0, 0, 5, 0, 5, 0, "tauIjAb");
        global_dpd_->buf4_axpy(&T, &G, 1.0);
        global_dpd_->buf4_close(&T);
    }
    /* V(Ij,Mn) Tau(Mn,Ab) */
    if (T2_L2_V)
        global_dpd_->buf4_init(&T, PSIF_CC_TAMPS, 0, 0, 5, 0, 5, 0, "tauIjAb");
    else
        global_dpd_->buf4_init(&T, PSIF_CC_TAMPS, 0, 0, 5, 0, 5, 0, "t1_IjAb");
    global_dpd_->buf4_init(&V, PSIF_CC_MISC, 0, 0, 0, 0, 0, 0, "VMnIj");
    global_dpd_->contract444(&V, &T, &G, 0, 1, 1.0, 1.0);
    global_dpd_->buf4_close(&V);
    global_dpd_->buf4_close(&T);
    global_dpd_->buf4_close(&G);
    /* - ( Z(I,M) Tau(Mj,Ab) - Z(j,m) Tau(mI,bA) ) */
    global_dpd_->buf4_init(&Z1, PSIF_CC_TMP8, 0, 0, 5, 0, 5, 0, "Z1(Ij,Ab)");
    global_dpd_->buf4_init(&T, PSIF_CC_TAMPS, 0, 0, 5, 0, 5, 0, "tauIjAb");
    global_dpd_->file2_init(&ZZ, PSIF_CC_TMP0, 0, 0, 0, "Z(I,M)");
    global_dpd_->contract244(&ZZ, &T, &Z1, 1, 0, 0, 1.0, 0.0);
    global_dpd_->file2_close(&ZZ);
    global_dpd_->buf4_close(&T);
    global_dpd_->buf4_init(&Z2, PSIF_CC_TMP9, 0, 0, 5, 0, 5, 0, "Z2(jI,bA)");
    global_dpd_->buf4_init(&T, PSIF_CC_TAMPS, 0, 0, 5, 0, 5, 0, "tauiJaB");
    global_dpd_->file2_init(&ZZ, PSIF_CC_TMP1, 0, 0, 0, "Z(i,m)");
    global_dpd_->contract244(&ZZ, &T, &Z2, 1, 0, 0, 1.0, 0.0);
    global_dpd_->file2_close(&ZZ);
    global_dpd_->buf4_close(&T);
    global_dpd_->buf4_sort(&Z2, PSIF_CC_TMP10, qprs, 0, 5, "Z2(Ij,bA)");
    global_dpd_->buf4_close(&Z2);
    global_dpd_->buf4_init(&Z2, PSIF_CC_TMP10, 0, 0, 5, 0, 5, 0, "Z2(Ij,bA)");
    global_dpd_->buf4_sort(&Z2, PSIF_CC_TMP9, pqsr, 0, 5, "Z2(Ij,Ab)");
    global_dpd_->buf4_close(&Z2);
    global_dpd_->buf4_init(&Z2, PSIF_CC_TMP9, 0, 0, 5, 0, 5, 0, "Z2(Ij,Ab)");
    global_dpd_->buf4_axpy(&Z2, &Z1, 1.0);
    global_dpd_->buf4_close(&Z2);
    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
    global_dpd_->buf4_axpy(&Z1, &G, -1.0);
    global_dpd_->buf4_close(&Z1);
    global_dpd_->buf4_close(&G);
    /* - ( Z(E,A) Tau(Ij,bE) - Z(e,b) Tau(Ij,Ae) ) */
    global_dpd_->buf4_init(&Z1, PSIF_CC_TMP8, 0, 0, 5, 0, 5, 0, "ZZ1(Ij,Ab)");
    global_dpd_->buf4_init(&T, PSIF_CC_TAMPS, 0, 0, 5, 0, 5, 0, "tauIjAb");
    global_dpd_->file2_init(&ZZ, PSIF_CC_TMP3, 0, 1, 1, "Z(e,a)");
    global_dpd_->contract424(&T, &ZZ, &Z1, 3, 0, 0, 1.0, 0.0);
    global_dpd_->file2_close(&ZZ);
    global_dpd_->buf4_close(&T);
    global_dpd_->buf4_init(&Z2, PSIF_CC_TMP9, 0, 0, 5, 0, 5, 0, "Z2(jI,bA)");
    global_dpd_->buf4_init(&T, PSIF_CC_TAMPS, 0, 0, 5, 0, 5, 0, "tauiJaB");
    global_dpd_->file2_init(&ZZ, PSIF_CC_TMP2, 0, 1, 1, "Z(E,A)");
    global_dpd_->contract424(&T, &ZZ, &Z2, 3, 0, 0, 1.0, 0.0);
    global_dpd_->file2_close(&ZZ);
    global_dpd_->buf4_close(&T);
    global_dpd_->buf4_sort(&Z2, PSIF_CC_TMP10, qprs, 0, 5, "Z2(Ij,bA)");
    global_dpd_->buf4_close(&Z2);
    global_dpd_->buf4_init(&Z2, PSIF_CC_TMP10, 0, 0, 5, 0, 5, 0, "Z2(Ij,bA)");
    global_dpd_->buf4_sort(&Z2, PSIF_CC_TMP9, pqsr, 0, 5, "Z2(Ij,Ab)");
    global_dpd_->buf4_close(&Z2);
    global_dpd_->buf4_init(&Z2, PSIF_CC_TMP9, 0, 0, 5, 0, 5, 0, "Z2(Ij,Ab)");
    global_dpd_->buf4_axpy(&Z2, &Z1, 1.0);
    global_dpd_->buf4_close(&Z2);
    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
    global_dpd_->buf4_axpy(&Z1, &G, 1.0);
    global_dpd_->buf4_close(&Z1);
    global_dpd_->buf4_close(&G);

    if (T2_L2_V) {
        /* - P(Ij) P(Ab) ( T'(IA,me) (T2) V(jb,me) + T'(IA,ME) (TMP4) V(jb,ME) ) */
        global_dpd_->buf4_init(&Z, PSIF_CC_TMP8, 0, 10, 10, 10, 10, 0, "Z(IA,jb)");
        global_dpd_->buf4_init(&T, PSIF_CC_TMP4, 0, 10, 10, 10, 10, 0, "Z(IA,ME)");
        global_dpd_->buf4_init(&V, PSIF_CC_MISC, 0, 10, 10, 10, 10, 0, "ViaJB");
        global_dpd_->contract444(&T, &V, &Z, 0, 0, 1.0, 0.0);
        global_dpd_->buf4_close(&V);
        global_dpd_->buf4_close(&T);
        global_dpd_->buf4_init(&T, PSIF_CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIAjb");
        global_dpd_->buf4_init(&V, PSIF_CC_MISC, 0, 10, 10, 10, 10, 0, "Viajb");
        global_dpd_->contract444(&T, &V, &Z, 0, 0, -1.0, 1.0);
        global_dpd_->buf4_close(&V);
        global_dpd_->buf4_close(&T);
        /* T'(jA,Me) V(Ib,Me) */
        global_dpd_->buf4_init(&Z1, PSIF_CC_TMP9, 0, 10, 10, 10, 10, 0, "Z(jA,Ib)");
        global_dpd_->buf4_init(&T, PSIF_CC_TMP6, 0, 10, 10, 10, 10, 0, "Z(iA,Me)");
        global_dpd_->buf4_init(&V, PSIF_CC_MISC, 0, 10, 10, 10, 10, 0, "VIaJb");
        global_dpd_->contract444(&T, &V, &Z1, 0, 0, 1.0, 0.0);
        global_dpd_->buf4_close(&V);
        global_dpd_->buf4_close(&T);
        global_dpd_->buf4_sort(&Z1, PSIF_CC_TMP10, rqps, 10, 10, "Z(IA,jb)");
        global_dpd_->buf4_close(&Z1);
        global_dpd_->buf4_init(&Z1, PSIF_CC_TMP10, 0, 10, 10, 10, 10, 0, "Z(IA,jb)");
        global_dpd_->buf4_axpy(&Z1, &Z, -1.0);
        global_dpd_->buf4_close(&Z1);
        /* T'(Ib,mE) V(jA,mE) */
        global_dpd_->buf4_init(&Z1, PSIF_CC_TMP9, 0, 10, 10, 10, 10, 0, "Z(Ib,jA)");
        global_dpd_->buf4_init(&T, PSIF_CC_TMP7, 0, 10, 10, 10, 10, 0, "Z(Ia,mE)");
        global_dpd_->buf4_init(&V, PSIF_CC_MISC, 0, 10, 10, 10, 10, 0, "ViAjB");
        global_dpd_->contract444(&T, &V, &Z1, 0, 0, 1.0, 0.0);
        global_dpd_->buf4_close(&V);
        global_dpd_->buf4_close(&T);
        global_dpd_->buf4_sort(&Z1, PSIF_CC_TMP10, psrq, 10, 10, "Z(IA,jb)");
        global_dpd_->buf4_close(&Z1);
        global_dpd_->buf4_init(&Z1, PSIF_CC_TMP10, 0, 10, 10, 10, 10, 0, "Z(IA,jb)");
        global_dpd_->buf4_axpy(&Z1, &Z, -1.0);
        global_dpd_->buf4_close(&Z1);
        /* T'(jb,ME) (T2) V(IA,ME) + T'(jb,me) (TMP5) V(IA,me) */
        global_dpd_->buf4_init(&Z1, PSIF_CC_TMP9, 0, 10, 10, 10, 10, 0, "Z(IA,jb)");
        global_dpd_->buf4_init(&T, PSIF_CC_TMP5, 0, 10, 10, 10, 10, 0, "Z(ia,me)");
        global_dpd_->buf4_init(&V, PSIF_CC_MISC, 0, 10, 10, 10, 10, 0, "VIAjb");
        global_dpd_->contract444(&V, &T, &Z1, 0, 0, 1.0, 0.0);
        global_dpd_->buf4_close(&V);
        global_dpd_->buf4_close(&T);
        global_dpd_->buf4_init(&T, PSIF_CC_TAMPS, 0, 10, 10, 10, 10, 0, "tiaJB");
        global_dpd_->buf4_init(&V, PSIF_CC_MISC, 0, 10, 10, 10, 10, 0, "VIAJB");
        global_dpd_->contract444(&V, &T, &Z1, 0, 0, -1.0, 1.0);
        global_dpd_->buf4_close(&V);
        global_dpd_->buf4_close(&T);
        global_dpd_->buf4_axpy(&Z1, &Z, 1.0);
        global_dpd_->buf4_close(&Z1);
        /* - Z(IA,jb) --> G(Ij,Ab) */
        global_dpd_->buf4_sort(&Z, PSIF_CC_TMP9, prqs, 0, 5, "Z(Ij,Ab)");
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
        global_dpd_->buf4_init(&Z, PSIF_CC_TMP9, 0, 0, 5, 0, 5, 0, "Z(Ij,Ab)");
        global_dpd_->buf4_axpy(&Z, &G, -0.5);
        global_dpd_->buf4_close(&Z);
        global_dpd_->buf4_close(&G);
    }
    /* T'(IA,me) (T2) L(m,e) + T'(IA,ME) (TMP4) L(M,E) --> ZZ(I,A) */
    global_dpd_->file2_init(&ZZ, PSIF_CC_TMP8, 0, 0, 1, "ZZ(I,A)");
    global_dpd_->file2_init(&L1, PSIF_CC_GLG, 0, 0, 1, "LIA");
    global_dpd_->buf4_init(&T, PSIF_CC_TMP4, 0, 10, 10, 10, 10, 0, "Z(IA,ME)");
    global_dpd_->contract422(&T, &L1, &ZZ, 0, 0, 1.0, 0.0);
    global_dpd_->buf4_close(&T);
    global_dpd_->file2_close(&L1);
    global_dpd_->file2_init(&L1, PSIF_CC_GLG, 0, 0, 1, "Lia");
    global_dpd_->buf4_init(&T, PSIF_CC_TAMPS, 0, 10, 10, 10, 10, 0, "tIAjb");
    global_dpd_->contract422(&T, &L1, &ZZ, 0, 0, -1.0, 1.0);
    global_dpd_->buf4_close(&T);
    global_dpd_->file2_close(&L1);
    global_dpd_->file2_close(&ZZ);
    /* - ZZ(I,A) T(j,b) --> G(Ij,Ab) */
    global_dpd_->file2_init(&ZZ, PSIF_CC_TMP8, 0, 0, 1, "ZZ(I,A)");
    global_dpd_->file2_mat_init(&ZZ);
    global_dpd_->file2_mat_rd(&ZZ);
    global_dpd_->file2_init(&T1, PSIF_CC_OEI, 0, 0, 1, "tia");
    global_dpd_->file2_mat_init(&T1);
    global_dpd_->file2_mat_rd(&T1);

    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&G, h);
        global_dpd_->buf4_mat_irrep_rd(&G, h);
        for (row = 0; row < G.params->rowtot[h]; row++) {
            i = G.params->roworb[h][row][0];
            j = G.params->roworb[h][row][1];

            for (col = 0; col < G.params->coltot[h]; col++) {
                a = G.params->colorb[h][col][0];
                b = G.params->colorb[h][col][1];

                value = 0.0;

                I = ZZ.params->rowidx[i];
                Isym = ZZ.params->psym[i];
                J = T1.params->rowidx[j];
                Jsym = T1.params->psym[j];
                A = ZZ.params->colidx[a];
                Asym = ZZ.params->qsym[a];
                B = T1.params->colidx[b];
                Bsym = T1.params->qsym[b];

                if ((Isym == Asym) && (Jsym == Bsym)) value += ZZ.matrix[Isym][I][A] * T1.matrix[Jsym][J][B];

                G.matrix[h][row][col] -= value;
            }
        }
        global_dpd_->buf4_mat_irrep_wrt(&G, h);
        global_dpd_->buf4_mat_irrep_close(&G, h);
    }
    global_dpd_->buf4_close(&G);

    global_dpd_->file2_mat_close(&T1);
    global_dpd_->file2_close(&T1);
    global_dpd_->file2_mat_close(&ZZ);
    global_dpd_->file2_close(&ZZ);

    /* T'(jb,ME) (T2) L(M,E) + T'(jb,me) (TMP5) L(m,e) --> ZZ(j,b) */
    global_dpd_->file2_init(&ZZ, PSIF_CC_TMP8, 0, 0, 1, "ZZ(j,b)");
    global_dpd_->file2_init(&L1, PSIF_CC_GLG, 0, 0, 1, "LIA");
    global_dpd_->buf4_init(&T, PSIF_CC_TAMPS, 0, 10, 10, 10, 10, 0, "tiaJB");
    global_dpd_->contract422(&T, &L1, &ZZ, 0, 0, -1.0, 0.0);
    global_dpd_->buf4_close(&T);
    global_dpd_->file2_close(&L1);
    global_dpd_->file2_init(&L1, PSIF_CC_GLG, 0, 0, 1, "Lia");
    global_dpd_->buf4_init(&T, PSIF_CC_TMP5, 0, 10, 10, 10, 10, 0, "Z(ia,me)");
    global_dpd_->contract422(&T, &L1, &ZZ, 0, 0, 1.0, 1.0);
    global_dpd_->buf4_close(&T);
    global_dpd_->file2_close(&L1);
    global_dpd_->file2_close(&ZZ);
    /* - ZZ(j,b) T(I,A) --> G(Ij,Ab) */
    global_dpd_->file2_init(&ZZ, PSIF_CC_TMP8, 0, 0, 1, "ZZ(j,b)");
    global_dpd_->file2_mat_init(&ZZ);
    global_dpd_->file2_mat_rd(&ZZ);
    global_dpd_->file2_init(&T1, PSIF_CC_OEI, 0, 0, 1, "tIA");
    global_dpd_->file2_mat_init(&T1);
    global_dpd_->file2_mat_rd(&T1);

    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&G, h);
        global_dpd_->buf4_mat_irrep_rd(&G, h);
        for (row = 0; row < G.params->rowtot[h]; row++) {
            i = G.params->roworb[h][row][0];
            j = G.params->roworb[h][row][1];

            for (col = 0; col < G.params->coltot[h]; col++) {
                a = G.params->colorb[h][col][0];
                b = G.params->colorb[h][col][1];

                value = 0.0;

                I = T1.params->rowidx[i];
                Isym = T1.params->psym[i];
                J = ZZ.params->rowidx[j];
                Jsym = ZZ.params->psym[j];
                A = T1.params->colidx[a];
                Asym = T1.params->qsym[a];
                B = ZZ.params->colidx[b];
                Bsym = ZZ.params->qsym[b];

                if ((Isym == Asym) && (Jsym == Bsym)) value += T1.matrix[Isym][I][A] * ZZ.matrix[Jsym][J][B];

                G.matrix[h][row][col] -= value;
            }
        }
        global_dpd_->buf4_mat_irrep_wrt(&G, h);
        global_dpd_->buf4_mat_irrep_close(&G, h);
    }
    global_dpd_->buf4_close(&G);

    global_dpd_->file2_mat_close(&T1);
    global_dpd_->file2_close(&T1);
    global_dpd_->file2_mat_close(&ZZ);
    global_dpd_->file2_close(&ZZ);

    /* T(j,e) L(m,e) --> ZZ(j,m) */
    global_dpd_->file2_init(&ZZ, PSIF_CC_TMP8, 0, 0, 0, "Z(j,m)");
    global_dpd_->file2_init(&T1, PSIF_CC_OEI, 0, 0, 1, "tia");
    global_dpd_->file2_init(&L1, PSIF_CC_GLG, 0, 0, 1, "Lia");
    global_dpd_->contract222(&T1, &L1, &ZZ, 0, 0, 1.0, 0.0);
    global_dpd_->file2_close(&L1);
    global_dpd_->file2_close(&T1);
    /* ZZ(j,m) T(m,b) --> ZZ2(j,b) */
    global_dpd_->file2_init(&ZZ2, PSIF_CC_TMP9, 0, 0, 1, "ZZ2(j,b)");
    global_dpd_->file2_init(&T1, PSIF_CC_OEI, 0, 0, 1, "tia");
    global_dpd_->contract222(&ZZ, &T1, &ZZ2, 0, 1, 1.0, 0.0);
    global_dpd_->file2_close(&T1);
    global_dpd_->file2_close(&ZZ);
    global_dpd_->file2_close(&ZZ2);

    /* 3 T(I,A) ZZ(j,b) --> G(Ij,Ab) */
    global_dpd_->file2_init(&ZZ, PSIF_CC_TMP9, 0, 0, 1, "ZZ2(j,b)");
    global_dpd_->file2_mat_init(&ZZ);
    global_dpd_->file2_mat_rd(&ZZ);
    global_dpd_->file2_init(&T1, PSIF_CC_OEI, 0, 0, 1, "tIA");
    global_dpd_->file2_mat_init(&T1);
    global_dpd_->file2_mat_rd(&T1);

    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&G, h);
        global_dpd_->buf4_mat_irrep_rd(&G, h);
        for (row = 0; row < G.params->rowtot[h]; row++) {
            i = G.params->roworb[h][row][0];
            j = G.params->roworb[h][row][1];

            for (col = 0; col < G.params->coltot[h]; col++) {
                a = G.params->colorb[h][col][0];
                b = G.params->colorb[h][col][1];

                value = 0.0;

                I = T1.params->rowidx[i];
                Isym = T1.params->psym[i];
                J = ZZ.params->rowidx[j];
                Jsym = ZZ.params->psym[j];
                A = T1.params->colidx[a];
                Asym = T1.params->qsym[a];
                B = ZZ.params->colidx[b];
                Bsym = ZZ.params->qsym[b];

                if ((Isym == Asym) && (Jsym == Bsym)) value += T1.matrix[Isym][I][A] * ZZ.matrix[Jsym][J][B];

                G.matrix[h][row][col] += 3.0 * value;
            }
        }
        global_dpd_->buf4_mat_irrep_wrt(&G, h);
        global_dpd_->buf4_mat_irrep_close(&G, h);
    }
    global_dpd_->buf4_close(&G);

    global_dpd_->file2_mat_close(&T1);
    global_dpd_->file2_close(&T1);
    global_dpd_->file2_mat_close(&ZZ);
    global_dpd_->file2_close(&ZZ);

    /* T(I,E) L(M,E) --> ZZ(I,M) */
    global_dpd_->file2_init(&ZZ, PSIF_CC_TMP8, 0, 0, 0, "Z(I,M)");
    global_dpd_->file2_init(&T1, PSIF_CC_OEI, 0, 0, 1, "tIA");
    global_dpd_->file2_init(&L1, PSIF_CC_GLG, 0, 0, 1, "LIA");
    global_dpd_->contract222(&T1, &L1, &ZZ, 0, 0, 1.0, 0.0);
    global_dpd_->file2_close(&L1);
    global_dpd_->file2_close(&T1);

    /* ZZ(I,M) T(M,A) --> ZZ2(I,A) */
    global_dpd_->file2_init(&ZZ2, PSIF_CC_TMP9, 0, 0, 1, "ZZ2(I,A)");
    global_dpd_->file2_init(&T1, PSIF_CC_OEI, 0, 0, 1, "tIA");
    global_dpd_->contract222(&ZZ, &T1, &ZZ2, 0, 1, 1.0, 0.0);
    global_dpd_->file2_close(&T1);
    global_dpd_->file2_close(&ZZ);
    global_dpd_->file2_close(&ZZ2);

    /* 3 T(j,b) ZZ(I,A) --> G(Ij,Ab) */
    global_dpd_->file2_init(&ZZ, PSIF_CC_TMP9, 0, 0, 1, "ZZ2(I,A)");
    global_dpd_->file2_mat_init(&ZZ);
    global_dpd_->file2_mat_rd(&ZZ);
    global_dpd_->file2_init(&T1, PSIF_CC_OEI, 0, 0, 1, "tia");
    global_dpd_->file2_mat_init(&T1);
    global_dpd_->file2_mat_rd(&T1);

    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&G, h);
        global_dpd_->buf4_mat_irrep_rd(&G, h);
        for (row = 0; row < G.params->rowtot[h]; row++) {
            i = G.params->roworb[h][row][0];
            j = G.params->roworb[h][row][1];

            for (col = 0; col < G.params->coltot[h]; col++) {
                a = G.params->colorb[h][col][0];
                b = G.params->colorb[h][col][1];

                value = 0.0;

                I = ZZ.params->rowidx[i];
                Isym = ZZ.params->psym[i];
                J = T1.params->rowidx[j];
                Jsym = T1.params->psym[j];
                A = ZZ.params->colidx[a];
                Asym = ZZ.params->qsym[a];
                B = T1.params->colidx[b];
                Bsym = T1.params->qsym[b];

                if ((Isym == Asym) && (Jsym == Bsym)) value += ZZ.matrix[Isym][I][A] * T1.matrix[Jsym][J][B];

                G.matrix[h][row][col] += 3.0 * value;
            }
        }
        global_dpd_->buf4_mat_irrep_wrt(&G, h);
        global_dpd_->buf4_mat_irrep_close(&G, h);
    }
    global_dpd_->buf4_scm(&G, 0.5);
    global_dpd_->buf4_close(&G);

    global_dpd_->file2_mat_close(&T1);
    global_dpd_->file2_close(&T1);
    global_dpd_->file2_mat_close(&ZZ);
    global_dpd_->file2_close(&ZZ);
}

}  // namespace ccdensity
}  // namespace psi