/*
 * @BEGIN LICENSE
 *
 * Psi4: an open-source quantum chemistry software package
 *
 * Copyright (c) 2007-2019 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 <cstdio>
#include "psi4/libdpd/dpd.h"
#include "MOInfo.h"
#include "Params.h"
#include "Frozen.h"
#define EXTERN
#include "globals.h"

namespace psi {
namespace ccdensity {

/* FOLD_ROHF(): Fold the ROHF Fock matrix contributions to the energy
** (or energy derivative) into the two-particle density matrix.  Here
** we are trying to convert from an energy expression of the form:
**
** E = sum_pq Dpq fpq + 1/4 sum_pqrs Gpqrs <pq||rs>
**
** to the form:
**
** E = sum_pq Dpq hpq + 1/4 sum_pqrs Gpqrs <pq||rs>
**
** We do this by shifting some one-particle density matrix components
** into appropriate two-particle density matrix components:
**
** G'pmrm = Dpr + 4 * Gpmrm
**
** One problem is that we need to make sure the resulting density,
** G'pqrs, is still antisymmetric to permutation of p and q or r and
** s.  So, for example, for the Gimkm component we compute:
**
** G'pmrm = Dpr + Gpmrm
** G'mprm = Dpr - Gmprm
** G'pmmr = Dpr - Gpmmr
** G'mpmr = Dpr + Gmpmr
** */

void fold_ROHF(struct RHO_Params rho_params) {
    int h, nirreps;
    int i, j, k, l, m, a, b;
    int I, J, K, L, M, A, B;
    int IM, JM, MI, MJ, MK, ML, MA, MB;
    int Gi, Gj, Gk, Gl, Gm, Ga, Gb;
    int *occpi, *virtpi;
    int *occ_off, *vir_off;
    int *occ_sym, *vir_sym;
    int *openpi;
    dpdfile2 D, D1, D2, F;
    dpdbuf4 G, Aints, E, C, DInts, FInts, BInts, G1, G2;
    double one_energy = 0.0, two_energy = 0.0, total_two_energy = 0.0;
    double test_energy = 0.0, tmp;
    double this_energy;

    nirreps = moinfo.nirreps;
    occpi = moinfo.occpi;
    virtpi = moinfo.virtpi;
    occ_off = moinfo.occ_off;
    vir_off = moinfo.vir_off;
    occ_sym = moinfo.occ_sym;
    vir_sym = moinfo.vir_sym;
    openpi = moinfo.openpi;

    if (!params.aobasis && params.debug_) {
        outfile->Printf("\n\tEnergies re-computed from Fock-adjusted CC density:\n");
        outfile->Printf("\t---------------------------------------------------\n");

        global_dpd_->file2_init(&D, PSIF_CC_OEI, 0, 0, 0, rho_params.DIJ_lbl);
        global_dpd_->file2_init(&F, PSIF_CC_OEI, 0, 0, 0, "h(i,j)");
        this_energy = global_dpd_->file2_dot(&D, &F);
        global_dpd_->file2_close(&F);
        global_dpd_->file2_close(&D);

        /*    outfile->Printf( "\tDIJ = %20.15f\n", this_energy); */
        one_energy += this_energy;

        global_dpd_->file2_init(&D, PSIF_CC_OEI, 0, 0, 0, rho_params.Dij_lbl);
        global_dpd_->file2_init(&F, PSIF_CC_OEI, 0, 0, 0, "h(i,j)");
        this_energy = global_dpd_->file2_dot(&D, &F);
        global_dpd_->file2_close(&F);
        global_dpd_->file2_close(&D);

        /*    outfile->Printf( "\tDij = %20.15f\n", this_energy); */
        one_energy += this_energy;

        global_dpd_->file2_init(&D, PSIF_CC_OEI, 0, 1, 1, rho_params.DAB_lbl);
        global_dpd_->file2_init(&F, PSIF_CC_OEI, 0, 1, 1, "h(a,b)");
        this_energy = global_dpd_->file2_dot(&D, &F);
        global_dpd_->file2_close(&F);
        global_dpd_->file2_close(&D);

        /*    outfile->Printf( "\tDAB = %20.15f\n", this_energy); */
        one_energy += this_energy;

        global_dpd_->file2_init(&D, PSIF_CC_OEI, 0, 1, 1, rho_params.Dab_lbl);
        global_dpd_->file2_init(&F, PSIF_CC_OEI, 0, 1, 1, "h(a,b)");
        this_energy = global_dpd_->file2_dot(&D, &F);
        global_dpd_->file2_close(&F);
        global_dpd_->file2_close(&D);

        /*    outfile->Printf( "\tDab = %20.15f\n", this_energy); */
        one_energy += this_energy;

        global_dpd_->file2_init(&D, PSIF_CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
        global_dpd_->file2_init(&F, PSIF_CC_OEI, 0, 0, 1, "h(i,a)");
        this_energy = global_dpd_->file2_dot(&D, &F);
        global_dpd_->file2_close(&F);
        global_dpd_->file2_close(&D);

        /*    outfile->Printf( "\tDIA = %20.15f\n", this_energy); */
        one_energy += this_energy;

        global_dpd_->file2_init(&D, PSIF_CC_OEI, 0, 0, 1, rho_params.Dia_lbl);
        global_dpd_->file2_init(&F, PSIF_CC_OEI, 0, 0, 1, "h(i,a)");
        this_energy = global_dpd_->file2_dot(&D, &F);
        global_dpd_->file2_close(&F);
        global_dpd_->file2_close(&D);

        /*    outfile->Printf( "\tDia = %20.15f\n", this_energy); */
        one_energy += this_energy;

        global_dpd_->file2_init(&D, PSIF_CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
        global_dpd_->file2_init(&F, PSIF_CC_OEI, 0, 0, 1, "h(i,a)");
        this_energy = global_dpd_->file2_dot(&D, &F);
        global_dpd_->file2_close(&F);
        global_dpd_->file2_close(&D);

        /*    outfile->Printf( "\tDAI = %20.15f\n", this_energy); */
        one_energy += this_energy;

        global_dpd_->file2_init(&D, PSIF_CC_OEI, 0, 0, 1, rho_params.Dai_lbl);
        global_dpd_->file2_init(&F, PSIF_CC_OEI, 0, 0, 1, "h(i,a)");
        this_energy = global_dpd_->file2_dot(&D, &F);
        global_dpd_->file2_close(&F);
        global_dpd_->file2_close(&D);

        /*    outfile->Printf( "\tDai = %20.15f\n", this_energy); */
        one_energy += this_energy;

        outfile->Printf("\tOne-electron energy        = %20.15f\n", one_energy);
    }

    global_dpd_->file2_init(&D, PSIF_CC_OEI, 0, 0, 0, rho_params.DIJ_lbl);
    global_dpd_->file2_mat_init(&D);
    global_dpd_->file2_mat_rd(&D);

    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 0, 0, 2, 2, 0, "GIJKL");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&G, h);
        global_dpd_->buf4_mat_irrep_rd(&G, h);

        for (Gm = 0; Gm < nirreps; Gm++) {
            Gi = Gj = h ^ Gm;

            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 (m = 0; m < occpi[Gm]; m++) {
                        M = occ_off[Gm] + m;

                        IM = G.params->rowidx[I][M];
                        JM = G.params->colidx[J][M];
                        MI = G.params->rowidx[M][I];
                        MJ = G.params->colidx[M][J];

                        G.matrix[h][IM][JM] += D.matrix[Gi][i][j];
                        G.matrix[h][IM][MJ] -= D.matrix[Gi][i][j];
                        G.matrix[h][MI][MJ] += D.matrix[Gi][i][j];
                        G.matrix[h][MI][JM] -= D.matrix[Gi][i][j];
                    }
                }
            }
        }

        global_dpd_->buf4_mat_irrep_wrt(&G, h);
        global_dpd_->buf4_mat_irrep_close(&G, h);
    }

    if (!params.aobasis && params.debug_) {
        two_energy = 0.0;
        global_dpd_->buf4_init(&Aints, PSIF_CC_AINTS, 0, 0, 0, 0, 0, 1, "A <ij|kl>");
        two_energy += 0.25 * global_dpd_->buf4_dot(&Aints, &G);
        global_dpd_->buf4_close(&Aints);
    }

    global_dpd_->buf4_close(&G);

    global_dpd_->file2_mat_close(&D);
    global_dpd_->file2_close(&D);

    global_dpd_->file2_init(&D, PSIF_CC_OEI, 0, 0, 0, rho_params.Dij_lbl);
    global_dpd_->file2_mat_init(&D);
    global_dpd_->file2_mat_rd(&D);

    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 0, 0, 2, 2, 0, "Gijkl");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&G, h);
        global_dpd_->buf4_mat_irrep_rd(&G, h);

        for (Gm = 0; Gm < nirreps; Gm++) {
            Gi = Gj = h ^ Gm;

            for (i = 0; i < (occpi[Gi] - openpi[Gi]); i++) {
                I = occ_off[Gi] + i;
                for (j = 0; j < (occpi[Gj] - openpi[Gj]); j++) {
                    J = occ_off[Gj] + j;
                    for (m = 0; m < (occpi[Gm] - openpi[Gm]); m++) {
                        M = occ_off[Gm] + m;

                        IM = G.params->rowidx[I][M];
                        JM = G.params->colidx[J][M];
                        MI = G.params->rowidx[M][I];
                        MJ = G.params->colidx[M][J];

                        G.matrix[h][IM][JM] += D.matrix[Gi][i][j];
                        G.matrix[h][MI][JM] -= D.matrix[Gi][i][j];
                        G.matrix[h][MI][MJ] += D.matrix[Gi][i][j];
                        G.matrix[h][IM][MJ] -= D.matrix[Gi][i][j];
                    }
                }
            }
        }

        global_dpd_->buf4_mat_irrep_wrt(&G, h);
        global_dpd_->buf4_mat_irrep_close(&G, h);
    }

    if (!params.aobasis && params.debug_) {
        global_dpd_->buf4_init(&Aints, PSIF_CC_AINTS, 0, 0, 0, 0, 0, 1, "A <ij|kl>");
        two_energy += 0.25 * global_dpd_->buf4_dot(&Aints, &G);
        global_dpd_->buf4_close(&Aints);
    }

    global_dpd_->buf4_close(&G);

    global_dpd_->file2_mat_close(&D);
    global_dpd_->file2_close(&D);

    global_dpd_->file2_init(&D, PSIF_CC_OEI, 0, 0, 0, rho_params.DIJ_lbl);
    global_dpd_->file2_mat_init(&D);
    global_dpd_->file2_mat_rd(&D);

    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 0, 0, 0, 0, 0, "GIjKl");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&G, h);
        global_dpd_->buf4_mat_irrep_rd(&G, h);

        for (Gm = 0; Gm < nirreps; Gm++) {
            Gi = Gj = h ^ Gm;

            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 (m = 0; m < (occpi[Gm] - openpi[Gm]); m++) {
                        M = occ_off[Gm] + m;

                        IM = G.params->rowidx[I][M];
                        JM = G.params->colidx[J][M];

                        G.matrix[h][IM][JM] += D.matrix[Gi][i][j];
                    }
                }
            }
        }

        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(&D);
    global_dpd_->file2_close(&D);

    global_dpd_->file2_init(&D, PSIF_CC_OEI, 0, 0, 0, rho_params.Dij_lbl);
    global_dpd_->file2_mat_init(&D);
    global_dpd_->file2_mat_rd(&D);

    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 0, 0, 0, 0, 0, "GIjKl");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&G, h);
        global_dpd_->buf4_mat_irrep_rd(&G, h);

        for (Gm = 0; Gm < nirreps; Gm++) {
            Gk = Gl = h ^ Gm;

            for (k = 0; k < (occpi[Gk] - openpi[Gk]); k++) {
                K = occ_off[Gk] + k;
                for (l = 0; l < (occpi[Gl] - openpi[Gl]); l++) {
                    L = occ_off[Gl] + l;
                    for (m = 0; m < occpi[Gm]; m++) {
                        M = occ_off[Gm] + m;

                        MK = G.params->rowidx[M][K];
                        ML = G.params->colidx[M][L];

                        G.matrix[h][MK][ML] += D.matrix[Gk][k][l];
                    }
                }
            }
        }

        global_dpd_->buf4_mat_irrep_wrt(&G, h);
        global_dpd_->buf4_mat_irrep_close(&G, h);
    }

    if (!params.aobasis && params.debug_) {
        global_dpd_->buf4_init(&Aints, PSIF_CC_AINTS, 0, 0, 0, 0, 0, 0, "A <ij|kl>");
        two_energy += global_dpd_->buf4_dot(&Aints, &G);
        global_dpd_->buf4_close(&Aints);
    }

    global_dpd_->buf4_close(&G);

    if (!params.aobasis && params.debug_) {
        total_two_energy += two_energy;
        outfile->Printf("\tIJKL energy                = %20.15f\n", two_energy);
    }

    global_dpd_->file2_mat_close(&D);
    global_dpd_->file2_close(&D);

    global_dpd_->file2_init(&D1, PSIF_CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
    global_dpd_->file2_mat_init(&D1);
    global_dpd_->file2_mat_rd(&D1);
    global_dpd_->file2_init(&D2, PSIF_CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
    global_dpd_->file2_mat_init(&D2);
    global_dpd_->file2_mat_rd(&D2);

    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 0, 10, 2, 10, 0, "GIJKA");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&G, h);
        global_dpd_->buf4_mat_irrep_rd(&G, h);

        for (Gm = 0; Gm < nirreps; Gm++) {
            Gi = Ga = h ^ Gm;

            for (i = 0; i < occpi[Gi]; i++) {
                I = occ_off[Gi] + i;
                for (a = 0; a < (virtpi[Ga] - openpi[Ga]); a++) {
                    A = vir_off[Ga] + a;
                    for (m = 0; m < occpi[Gm]; m++) {
                        M = occ_off[Gm] + m;

                        MI = G.params->rowidx[M][I];
                        IM = G.params->rowidx[I][M];
                        MA = G.params->colidx[M][A];

                        G.matrix[h][MI][MA] += 0.5 * (D1.matrix[Gi][i][a] + D2.matrix[Gi][i][a]);
                        G.matrix[h][IM][MA] -= 0.5 * (D1.matrix[Gi][i][a] + D2.matrix[Gi][i][a]);
                    }
                }
            }
        }

        global_dpd_->buf4_mat_irrep_wrt(&G, h);
        global_dpd_->buf4_mat_irrep_close(&G, h);
    }

    if (!params.aobasis && params.debug_) {
        two_energy = 0.0;
        global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 0, 10, 2, 10, 0, "E <ij||ka> (i>j,ka)");
        two_energy += global_dpd_->buf4_dot(&E, &G);
        global_dpd_->buf4_close(&E);
    }

    global_dpd_->buf4_close(&G);

    global_dpd_->file2_mat_close(&D1);
    global_dpd_->file2_close(&D1);
    global_dpd_->file2_mat_close(&D2);
    global_dpd_->file2_close(&D2);

    global_dpd_->file2_init(&D1, PSIF_CC_OEI, 0, 0, 1, rho_params.Dia_lbl);
    global_dpd_->file2_mat_init(&D1);
    global_dpd_->file2_mat_rd(&D1);
    global_dpd_->file2_init(&D2, PSIF_CC_OEI, 0, 0, 1, rho_params.Dai_lbl);
    global_dpd_->file2_mat_init(&D2);
    global_dpd_->file2_mat_rd(&D2);

    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 0, 10, 2, 10, 0, "Gijka");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&G, h);
        global_dpd_->buf4_mat_irrep_rd(&G, h);

        for (Gm = 0; Gm < nirreps; Gm++) {
            Gi = Ga = h ^ Gm;

            for (i = 0; i < (occpi[Gi] - openpi[Gi]); i++) {
                I = occ_off[Gi] + i;
                for (a = 0; a < virtpi[Ga]; a++) {
                    A = vir_off[Ga] + a;
                    for (m = 0; m < (occpi[Gm] - openpi[Gm]); m++) {
                        M = occ_off[Gm] + m;

                        MI = G.params->rowidx[M][I];
                        IM = G.params->rowidx[I][M];
                        MA = G.params->colidx[M][A];

                        G.matrix[h][MI][MA] += 0.5 * (D1.matrix[Gi][i][a] + D2.matrix[Gi][i][a]);
                        G.matrix[h][IM][MA] -= 0.5 * (D1.matrix[Gi][i][a] + D2.matrix[Gi][i][a]);
                    }
                }
            }
        }

        global_dpd_->buf4_mat_irrep_wrt(&G, h);
        global_dpd_->buf4_mat_irrep_close(&G, h);
    }
    if (!params.aobasis && params.debug_) {
        global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 0, 10, 2, 10, 0, "E <ij||ka> (i>j,ka)");
        two_energy += global_dpd_->buf4_dot(&E, &G);
        global_dpd_->buf4_close(&E);
    }

    global_dpd_->buf4_close(&G);

    global_dpd_->file2_mat_close(&D1);
    global_dpd_->file2_close(&D1);
    global_dpd_->file2_mat_close(&D2);
    global_dpd_->file2_close(&D2);

    global_dpd_->file2_init(&D1, PSIF_CC_OEI, 0, 0, 1, rho_params.DIA_lbl);
    global_dpd_->file2_mat_init(&D1);
    global_dpd_->file2_mat_rd(&D1);
    global_dpd_->file2_init(&D2, PSIF_CC_OEI, 0, 0, 1, rho_params.DAI_lbl);
    global_dpd_->file2_mat_init(&D2);
    global_dpd_->file2_mat_rd(&D2);

    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 0, 10, 0, 10, 0, "GiJkA");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&G, h);
        global_dpd_->buf4_mat_irrep_rd(&G, h);

        for (Gm = 0; Gm < nirreps; Gm++) {
            Gi = Ga = h ^ Gm;

            for (i = 0; i < occpi[Gi]; i++) {
                I = occ_off[Gi] + i;
                for (a = 0; a < (virtpi[Ga] - openpi[Ga]); a++) {
                    A = vir_off[Ga] + a;
                    for (m = 0; m < (occpi[Gm] - openpi[Gm]); m++) {
                        M = occ_off[Gm] + m;

                        MI = G.params->rowidx[M][I];
                        MA = G.params->colidx[M][A];

                        G.matrix[h][MI][MA] += 0.5 * (D1.matrix[Gi][i][a] + D2.matrix[Gi][i][a]);
                    }
                }
            }
        }

        global_dpd_->buf4_mat_irrep_wrt(&G, h);
        global_dpd_->buf4_mat_irrep_close(&G, h);
    }

    if (!params.aobasis && params.debug_) {
        global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 0, 10, 0, 10, 0, "E <ij|ka>");
        two_energy += 2 * global_dpd_->buf4_dot(&E, &G);
        global_dpd_->buf4_close(&E);
    }

    global_dpd_->buf4_close(&G);

    global_dpd_->file2_mat_close(&D1);
    global_dpd_->file2_close(&D1);
    global_dpd_->file2_mat_close(&D2);
    global_dpd_->file2_close(&D2);

    global_dpd_->file2_init(&D1, PSIF_CC_OEI, 0, 0, 1, rho_params.Dia_lbl);
    global_dpd_->file2_mat_init(&D1);
    global_dpd_->file2_mat_rd(&D1);
    global_dpd_->file2_init(&D2, PSIF_CC_OEI, 0, 0, 1, rho_params.Dai_lbl);
    global_dpd_->file2_mat_init(&D2);
    global_dpd_->file2_mat_rd(&D2);

    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 0, 10, 0, 10, 0, "GIjKa");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&G, h);
        global_dpd_->buf4_mat_irrep_rd(&G, h);

        for (Gm = 0; Gm < nirreps; Gm++) {
            Gi = Ga = h ^ Gm;

            for (i = 0; i < (occpi[Gi] - openpi[Gi]); i++) {
                I = occ_off[Gi] + i;
                for (a = 0; a < virtpi[Ga]; a++) {
                    A = vir_off[Ga] + a;
                    for (m = 0; m < occpi[Gm]; m++) {
                        M = occ_off[Gm] + m;

                        MI = G.params->rowidx[M][I];
                        MA = G.params->colidx[M][A];

                        G.matrix[h][MI][MA] += 0.5 * (D1.matrix[Gi][i][a] + D2.matrix[Gi][i][a]);
                    }
                }
            }
        }

        global_dpd_->buf4_mat_irrep_wrt(&G, h);
        global_dpd_->buf4_mat_irrep_close(&G, h);
    }

    if (!params.aobasis && params.debug_) {
        global_dpd_->buf4_init(&E, PSIF_CC_EINTS, 0, 0, 10, 0, 10, 0, "E <ij|ka>");
        two_energy += 2 * global_dpd_->buf4_dot(&E, &G);
        global_dpd_->buf4_close(&E);
        total_two_energy += two_energy;
        outfile->Printf("\tIJKA energy                = %20.15f\n", two_energy);
    }

    global_dpd_->buf4_close(&G);
    global_dpd_->file2_mat_close(&D1);
    global_dpd_->file2_close(&D1);
    global_dpd_->file2_mat_close(&D2);
    global_dpd_->file2_close(&D2);

    if (!params.aobasis && params.debug_) {
        two_energy = 0.0;
        global_dpd_->buf4_init(&DInts, PSIF_CC_DINTS, 0, 2, 7, 2, 7, 0, "D <ij||ab> (i>j,a>b)");
        global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 2, 7, 2, 7, 0, "GIJAB");
        two_energy += global_dpd_->buf4_dot(&G, &DInts);
        global_dpd_->buf4_close(&G);
        global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 2, 7, 2, 7, 0, "Gijab");
        two_energy += global_dpd_->buf4_dot(&G, &DInts);
        global_dpd_->buf4_close(&G);
        global_dpd_->buf4_close(&DInts);
        global_dpd_->buf4_init(&DInts, PSIF_CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
        global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 0, 5, 0, 5, 0, "GIjAb");
        two_energy += global_dpd_->buf4_dot(&G, &DInts);
        global_dpd_->buf4_close(&G);
        global_dpd_->buf4_close(&DInts);

        two_energy *= 2;
        total_two_energy += two_energy;
        outfile->Printf("\tIJAB energy                = %20.15f\n", two_energy);
    }

    global_dpd_->file2_init(&D, PSIF_CC_OEI, 0, 1, 1, rho_params.DAB_lbl);
    global_dpd_->file2_mat_init(&D);
    global_dpd_->file2_mat_rd(&D);

    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 10, 10, 10, 10, 0, "GIBJA");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&G, h);
        global_dpd_->buf4_mat_irrep_rd(&G, h);

        for (Gm = 0; Gm < nirreps; Gm++) {
            Ga = Gb = h ^ Gm;

            for (b = 0; b < (virtpi[Gb] - openpi[Gb]); b++) {
                B = vir_off[Gb] + b;
                for (a = 0; a < (virtpi[Ga] - openpi[Ga]); a++) {
                    A = vir_off[Ga] + a;
                    for (m = 0; m < occpi[Gm]; m++) {
                        M = occ_off[Gm] + m;

                        MB = G.params->rowidx[M][B];
                        MA = G.params->colidx[M][A];

                        G.matrix[h][MB][MA] += D.matrix[Ga][a][b];
                    }
                }
            }
        }

        global_dpd_->buf4_mat_irrep_wrt(&G, h);
        global_dpd_->buf4_mat_irrep_close(&G, h);
    }

    if (!params.aobasis && params.debug_) {
        two_energy = 0.0;
        global_dpd_->buf4_init(&C, PSIF_CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia||jb>");
        two_energy += global_dpd_->buf4_dot(&C, &G);
        global_dpd_->buf4_close(&C);
    }

    global_dpd_->buf4_close(&G);

    global_dpd_->file2_mat_close(&D);
    global_dpd_->file2_close(&D);

    global_dpd_->file2_init(&D, PSIF_CC_OEI, 0, 1, 1, rho_params.Dab_lbl);
    global_dpd_->file2_mat_init(&D);
    global_dpd_->file2_mat_rd(&D);

    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 10, 10, 10, 10, 0, "Gibja");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&G, h);
        global_dpd_->buf4_mat_irrep_rd(&G, h);

        for (Gm = 0; Gm < nirreps; Gm++) {
            Ga = Gb = h ^ Gm;

            for (b = 0; b < virtpi[Gb]; b++) {
                B = vir_off[Gb] + b;
                for (a = 0; a < virtpi[Ga]; a++) {
                    A = vir_off[Ga] + a;
                    for (m = 0; m < (occpi[Gm] - openpi[Gm]); m++) {
                        M = occ_off[Gm] + m;

                        MB = G.params->rowidx[M][B];
                        MA = G.params->colidx[M][A];

                        G.matrix[h][MB][MA] += D.matrix[Ga][a][b];
                    }
                }
            }
        }

        global_dpd_->buf4_mat_irrep_wrt(&G, h);
        global_dpd_->buf4_mat_irrep_close(&G, h);
    }

    if (!params.aobasis && params.debug_) {
        global_dpd_->buf4_init(&C, PSIF_CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia||jb>");
        two_energy += global_dpd_->buf4_dot(&C, &G);
        global_dpd_->buf4_close(&C);
    }

    global_dpd_->buf4_close(&G);

    global_dpd_->file2_mat_close(&D);
    global_dpd_->file2_close(&D);

    global_dpd_->file2_init(&D, PSIF_CC_OEI, 0, 1, 1, rho_params.Dab_lbl);
    global_dpd_->file2_mat_init(&D);
    global_dpd_->file2_mat_rd(&D);

    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 10, 10, 10, 10, 0, "GIbJa");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&G, h);
        global_dpd_->buf4_mat_irrep_rd(&G, h);

        for (Gm = 0; Gm < nirreps; Gm++) {
            Ga = Gb = h ^ Gm;

            for (b = 0; b < virtpi[Gb]; b++) {
                B = vir_off[Gb] + b;
                for (a = 0; a < virtpi[Ga]; a++) {
                    A = vir_off[Ga] + a;
                    for (m = 0; m < occpi[Gm]; m++) {
                        M = occ_off[Gm] + m;

                        MB = G.params->rowidx[M][B];
                        MA = G.params->colidx[M][A];

                        G.matrix[h][MB][MA] += D.matrix[Ga][a][b];
                    }
                }
            }
        }

        global_dpd_->buf4_mat_irrep_wrt(&G, h);
        global_dpd_->buf4_mat_irrep_close(&G, h);
    }

    if (!params.aobasis && params.debug_) {
        global_dpd_->buf4_init(&C, PSIF_CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia|jb>");
        two_energy += global_dpd_->buf4_dot(&C, &G);
        global_dpd_->buf4_close(&C);
    }

    global_dpd_->buf4_close(&G);

    global_dpd_->file2_mat_close(&D);
    global_dpd_->file2_close(&D);

    global_dpd_->file2_init(&D, PSIF_CC_OEI, 0, 1, 1, rho_params.DAB_lbl);
    global_dpd_->file2_mat_init(&D);
    global_dpd_->file2_mat_rd(&D);

    global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 10, 10, 10, 10, 0, "GiBjA");
    for (h = 0; h < nirreps; h++) {
        global_dpd_->buf4_mat_irrep_init(&G, h);
        global_dpd_->buf4_mat_irrep_rd(&G, h);

        for (Gm = 0; Gm < nirreps; Gm++) {
            Ga = Gb = h ^ Gm;

            for (b = 0; b < (virtpi[Gb] - openpi[Gb]); b++) {
                B = vir_off[Gb] + b;
                for (a = 0; a < (virtpi[Ga] - openpi[Ga]); a++) {
                    A = vir_off[Ga] + a;
                    for (m = 0; m < (occpi[Gm] - openpi[Gm]); m++) {
                        M = occ_off[Gm] + m;

                        MB = G.params->rowidx[M][B];
                        MA = G.params->colidx[M][A];

                        G.matrix[h][MB][MA] += D.matrix[Ga][a][b];
                    }
                }
            }
        }
        global_dpd_->buf4_mat_irrep_wrt(&G, h);
        global_dpd_->buf4_mat_irrep_close(&G, h);
    }

    if (!params.aobasis && params.debug_) {
        global_dpd_->buf4_init(&C, PSIF_CC_CINTS, 0, 10, 10, 10, 10, 0, "C <ia|jb>");
        two_energy += global_dpd_->buf4_dot(&C, &G);
        global_dpd_->buf4_close(&C);
    }

    global_dpd_->buf4_close(&G);

    global_dpd_->file2_mat_close(&D);
    global_dpd_->file2_close(&D);

    if (!params.aobasis && params.debug_) {
        global_dpd_->buf4_init(&DInts, PSIF_CC_DINTS, 0, 10, 10, 10, 10, 0, "D <ij|ab> (ib,ja)");
        global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 10, 10, 10, 10, 0, "GIbjA");
        two_energy -= global_dpd_->buf4_dot(&G, &DInts);
        global_dpd_->buf4_close(&G);
        global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 10, 10, 10, 10, 0, "GiBJa");
        two_energy -= global_dpd_->buf4_dot(&G, &DInts);
        global_dpd_->buf4_close(&G);
        global_dpd_->buf4_close(&DInts);

        total_two_energy += two_energy;
        outfile->Printf("\tIBJA energy                = %20.15f\n", two_energy);
    }

    if (!params.aobasis && params.debug_) {
        two_energy = 0.0;
        global_dpd_->buf4_init(&FInts, PSIF_CC_FINTS, 0, 10, 7, 10, 5, 1, "F <ia|bc>");
        global_dpd_->buf4_sort(&FInts, PSIF_CC_TMP0, qprs, 11, 7, "F(CI,AB)");
        global_dpd_->buf4_close(&FInts);
        global_dpd_->buf4_init(&FInts, PSIF_CC_TMP0, 0, 11, 7, 11, 7, 0, "F(CI,AB)");
        global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 11, 7, 11, 7, 0, "GCIAB");
        two_energy = -1.0 * global_dpd_->buf4_dot(&G, &FInts);
        global_dpd_->buf4_close(&G);
        global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 11, 7, 11, 7, 0, "Gciab");
        two_energy -= global_dpd_->buf4_dot(&G, &FInts);
        global_dpd_->buf4_close(&G);
        global_dpd_->buf4_close(&FInts);
        global_dpd_->buf4_init(&FInts, PSIF_CC_FINTS, 0, 10, 5, 10, 5, 0, "F <ia|bc>");
        global_dpd_->buf4_sort(&FInts, PSIF_CC_TMP0, qprs, 11, 5, "F(cI,Ba)");
        global_dpd_->buf4_close(&FInts);
        global_dpd_->buf4_init(&FInts, PSIF_CC_TMP0, 0, 11, 5, 11, 5, 0, "F(cI,Ba)");
        global_dpd_->buf4_sort(&FInts, PSIF_CC_TMP1, pqsr, 11, 5, "F(cI,aB)");
        global_dpd_->buf4_close(&FInts);
        global_dpd_->buf4_init(&FInts, PSIF_CC_TMP1, 0, 11, 5, 11, 5, 0, "F(cI,aB)");
        global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 11, 5, 11, 5, 0, "GcIaB");
        two_energy += global_dpd_->buf4_dot(&G, &FInts);
        global_dpd_->buf4_close(&G);
        global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 11, 5, 11, 5, 0, "GCiAb");
        two_energy += global_dpd_->buf4_dot(&G, &FInts);
        global_dpd_->buf4_close(&G);
        global_dpd_->buf4_close(&FInts);

        two_energy *= 2;
        total_two_energy += two_energy;
        outfile->Printf("\tCIAB energy                = %20.15f\n", two_energy);

        two_energy = 0.0;
        global_dpd_->buf4_init(&BInts, PSIF_CC_BINTS, 0, 7, 7, 5, 5, 1, "B <ab|cd>");
        global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 7, 7, 7, 7, 0, "GABCD");
        two_energy += global_dpd_->buf4_dot(&G, &BInts);
        global_dpd_->buf4_close(&G);
        global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 7, 7, 7, 7, 0, "Gabcd");
        two_energy += global_dpd_->buf4_dot(&G, &BInts);
        global_dpd_->buf4_close(&G);
        global_dpd_->buf4_close(&BInts);
        global_dpd_->buf4_init(&BInts, PSIF_CC_BINTS, 0, 5, 5, 5, 5, 0, "B <ab|cd>");
        global_dpd_->buf4_init(&G, PSIF_CC_GAMMA, 0, 5, 5, 5, 5, 0, "GAbCd");
        two_energy += global_dpd_->buf4_dot(&G, &BInts);
        global_dpd_->buf4_close(&G);
        global_dpd_->buf4_close(&BInts);

        total_two_energy += two_energy;
        outfile->Printf("\tABCD energy                = %20.15f\n", two_energy);
        outfile->Printf("\tTotal two-electron energy  = %20.15f\n", total_two_energy);
        if (params.ground) {
            outfile->Printf("\tCCSD correlation energy    = %20.15f\n", one_energy + total_two_energy);
            outfile->Printf("\tTotal CCSD energy          = %20.15f\n", one_energy + total_two_energy + moinfo.eref);
        } else {
            outfile->Printf("\tTotal EOM CCSD correlation energy        = %20.15f\n", one_energy + total_two_energy);
            outfile->Printf("\tCCSD correlation + EOM excitation energy = %20.15f\n", moinfo.ecc + params.cceom_energy);
            outfile->Printf("\tTotal EOM CCSD energy                    = %20.15f\n",
                            one_energy + total_two_energy + moinfo.eref);
        }
    }
}

}  // namespace ccdensity
}  // namespace psi
