/*
 * @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 ccmrcc_pert_triples.cpp
 *  @ingroup (PSIMRCC)
 *  @brief Computes the (T) correction
 */

#include <cstdlib>

#include "psi4/liboptions/liboptions.h"
#include "psi4/libmoinfo/libmoinfo.h"

#include "blas.h"
#include "debugging.h"
#include "index_iterator.h"
#include "mrcc.h"
#include "mrccsd_t.h"
#include "special_matrices.h"

extern FILE* outfile;

namespace psi {
namespace psimrcc {
extern MOInfo* moinfo;

void MRCCSD_T::compute_restricted() {
    outfile->Printf("\n\n  Computing (T) correction using the restricted loop algorithm.\n");

    bool closed_shell_case = false;
    double closed_shell_factor = 1.0;
    if (moinfo->get_ref_size(UniqueOpenShellRefs) == 0) {
        closed_shell_case = true;
        closed_shell_factor = 2.0;
    }

    compute_ooo_triples_restricted();
    compute_ooO_triples_restricted();
    if (!closed_shell_case) {
        compute_oOO_triples_restricted();
        compute_OOO_triples_restricted();
    }

    outfile->Printf("\n\n  Mk-MRCCSD(T) diagonal contributions to the effective Hamiltonian:\n");
    outfile->Printf("\n   Ref         E[4]              E_T[4]            E_ST[4]           E_DT[4]");
    outfile->Printf("\n  ------------------------------------------------------------------------------");
    if (nrefs < 100) {
        for (int mu = 0; mu < nrefs; ++mu) {
            outfile->Printf("\n   %2d  ", mu);
            outfile->Printf(" %17.12lf", closed_shell_factor * (E4_ooo[mu] + E4_ooO[mu] + E4_oOO[mu] + E4_OOO[mu]));
            outfile->Printf(" %17.12lf", closed_shell_factor * (E4T_ooo[mu] + E4T_ooO[mu] + E4T_oOO[mu] + E4T_OOO[mu]));
            outfile->Printf(" %17.12lf",
                            closed_shell_factor * (E4ST_ooo[mu] + E4ST_ooO[mu] + E4ST_oOO[mu] + E4ST_OOO[mu]));
            outfile->Printf(" %17.12lf",
                            closed_shell_factor * (E4DT_ooo[mu] + E4DT_ooO[mu] + E4DT_oOO[mu] + E4DT_OOO[mu]));
        }
    }
    outfile->Printf("\n   Tot ");
    double E4 = 0.0;
    for (int mu = 0; mu < nrefs; ++mu)
        E4 += closed_shell_factor * (E4_ooo[mu] + E4_ooO[mu] + E4_oOO[mu] + E4_OOO[mu]) *
              h_eff->get_left_eigenvector(mu) * h_eff->get_right_eigenvector(mu);
    outfile->Printf(" %17.12lf", E4);
    double E4T = 0.0;
    for (int mu = 0; mu < nrefs; ++mu)
        E4T += closed_shell_factor * (E4T_ooo[mu] + E4T_ooO[mu] + E4T_oOO[mu] + E4T_OOO[mu]) *
               h_eff->get_left_eigenvector(mu) * h_eff->get_right_eigenvector(mu);
    outfile->Printf(" %17.12lf", E4T);
    double E4ST = 0.0;
    for (int mu = 0; mu < nrefs; ++mu)
        E4ST += closed_shell_factor * (E4ST_ooo[mu] + E4ST_ooO[mu] + E4ST_oOO[mu] + E4ST_OOO[mu]) *
                h_eff->get_left_eigenvector(mu) * h_eff->get_right_eigenvector(mu);
    outfile->Printf(" %17.12lf", E4ST);
    double E4DT = 0.0;
    for (int mu = 0; mu < nrefs; ++mu)
        E4DT += closed_shell_factor * (E4DT_ooo[mu] + E4DT_ooO[mu] + E4DT_oOO[mu] + E4DT_OOO[mu]) *
                h_eff->get_left_eigenvector(mu) * h_eff->get_right_eigenvector(mu);
    outfile->Printf(" %17.12lf", E4DT);
    outfile->Printf("\n  ------------------------------------------------------------------------------");

    outfile->Printf("\n\n  Mk-MRCCSD(T) off-diagonal contributions to the effective Hamiltonian:\n");
    for (int mu = 0; mu < nrefs; ++mu) {
        outfile->Printf("\n");
        for (int nu = 0; nu < nrefs; ++nu) {
            outfile->Printf(" %17.12lf", closed_shell_factor * d_h_eff[mu][nu]);
        }
    }

    if (!options_.get_bool("DIAGONALIZE_HEFF")) {
        double Heff_E = 0.0;
        for (int mu = 0; mu < nrefs; ++mu) {
            for (int nu = 0; nu < nrefs; ++nu) {
                if (mu != nu) {
                    Heff_E += h_eff->get_left_eigenvector(mu) * h_eff->get_right_eigenvector(nu) * closed_shell_factor *
                              d_h_eff[mu][nu];
                }
            }
        }
        double total = 0.0;
        if (options_.get_bool("DIAGONAL_CCSD_T")) {
            outfile->Printf("\n\n  Total     diagonal (T) correction: %17.12f", E4);
            total += E4;
        }
        if (options_.get_bool("OFFDIAGONAL_CCSD_T")) {
            outfile->Printf("\n  Total off-diagonal (T) correction: %17.12f", Heff_E);
            total += Heff_E;
        }
        outfile->Printf("\n  Total              (T) correction: %17.12f", total);
    }

    for (int mu = 0; mu < nrefs; ++mu) {
        for (int nu = 0; nu < nrefs; ++nu) {
            if (mu != nu) {
                if (options_.get_bool("OFFDIAGONAL_CCSD_T")) {  // Option to add the diagonal correction
                    h_eff->add_matrix(mu, nu, closed_shell_factor * d_h_eff[mu][nu]);
                }
            } else {
                if (options_.get_bool("DIAGONAL_CCSD_T")) {  // Option to add the off-diagonal correction
                    h_eff->add_matrix(mu, nu,
                                      closed_shell_factor * (E4_ooo[mu] + E4_ooO[mu] + E4_oOO[mu] + E4_OOO[mu]));
                }
            }
        }
    }
    h_eff->print_matrix();
}

void MRCCSD_T::compute_ooo_triples_restricted() {
    CCIndexIterator ijk("[ooo]");

    size_t tot_cycles = 0;
    size_t tot_triplets = 0;

    for (ijk.first(); !ijk.end(); ijk.next()) {
        size_t i_abs = o->get_tuple_abs_index(ijk.ind_abs<0>());
        size_t j_abs = o->get_tuple_abs_index(ijk.ind_abs<1>());
        size_t k_abs = o->get_tuple_abs_index(ijk.ind_abs<2>());

        if ((i_abs < j_abs) && (j_abs < k_abs)) {
            int i_sym = o->get_tuple_irrep(ijk.ind_abs<0>());
            int j_sym = o->get_tuple_irrep(ijk.ind_abs<1>());
            int k_sym = o->get_tuple_irrep(ijk.ind_abs<2>());

            size_t i_rel = o->get_tuple_rel_index(ijk.ind_abs<0>());
            size_t j_rel = o->get_tuple_rel_index(ijk.ind_abs<1>());
            size_t k_rel = o->get_tuple_rel_index(ijk.ind_abs<2>());

            size_t ij_abs = oo->get_tuple_abs_index(ijk.ind_abs<0>(), ijk.ind_abs<1>());
            size_t kj_abs = oo->get_tuple_abs_index(ijk.ind_abs<2>(), ijk.ind_abs<1>());
            size_t ik_abs = oo->get_tuple_abs_index(ijk.ind_abs<0>(), ijk.ind_abs<2>());

            int ik_sym = oo->get_tuple_irrep(ijk.ind_abs<0>(), ijk.ind_abs<2>());
            int jk_sym = oo->get_tuple_irrep(ijk.ind_abs<1>(), ijk.ind_abs<2>());
            int ji_sym = oo->get_tuple_irrep(ijk.ind_abs<1>(), ijk.ind_abs<0>());
            size_t jk_rel = oo->get_tuple_rel_index(ijk.ind_abs<1>(), ijk.ind_abs<2>());
            size_t ik_rel = oo->get_tuple_rel_index(ijk.ind_abs<0>(), ijk.ind_abs<2>());
            size_t ji_rel = oo->get_tuple_rel_index(ijk.ind_abs<1>(), ijk.ind_abs<0>());

            int ijk_sym = ijk.sym();

            // Compute W for all unique references (d N^7)
            for (int mu = 0; mu < nrefs; ++mu) {
                // Check if ijk belong to the occupied space of mu
                if (is_aocc[mu][i_abs] && is_aocc[mu][j_abs] && is_aocc[mu][k_abs]) {
                    Z[mu][ijk_sym]->contract(T2_ij_a_b->get_block_matrix(ij_abs, mu), V_k_bc_e->get_block_matrix(k_abs),
                                             1.0, 0.0);
                    Z[mu][ijk_sym]->contract(T2_ij_a_b->get_block_matrix(kj_abs, mu), V_k_bc_e->get_block_matrix(i_abs),
                                             -1.0, 1.0);
                    Z[mu][ijk_sym]->contract(T2_ij_a_b->get_block_matrix(ik_abs, mu), V_k_bc_e->get_block_matrix(j_abs),
                                             -1.0, 1.0);

                    Z[mu][ijk_sym]->contract(V_jk_c_m->get_block_matrix(ij_abs), T2_i_ab_j->get_block_matrix(k_abs, mu),
                                             -1.0, 1.0);
                    Z[mu][ijk_sym]->contract(V_jk_c_m->get_block_matrix(kj_abs), T2_i_ab_j->get_block_matrix(i_abs, mu),
                                             1.0, 1.0);
                    Z[mu][ijk_sym]->contract(V_jk_c_m->get_block_matrix(ik_abs), T2_i_ab_j->get_block_matrix(j_abs, mu),
                                             1.0, 1.0);

                    W[mu][ijk_sym]->cyclical_permutation_1_2(Z[mu][ijk_sym], vvv, v, vv);
                }
            }

            for (int mu = 0; mu < nrefs; ++mu) {
                T[mu][ijk_sym]->zero();
            }

            // Compute T (d^2 N^6)
            int cycle = 0;
            double oldE = 1.0;
            double newE = 0.0;
            tot_triplets++;
            while (std::fabs(oldE - newE) > threshold) {
                tot_cycles++;
                cycle++;
                oldE = newE;
                newE = 0.0;
                // Iterate the Mk-MRCCSD(T) Equations
                for (int mu = 0; mu < nrefs; ++mu) {
                    e4T[mu] = e4ST[mu] = e4DT[mu] = 0.0;
                    // Check if ijk belong to the occupied space of mu
                    if (is_aocc[mu][i_abs] && is_aocc[mu][j_abs] && is_aocc[mu][k_abs]) {
                        double*** F_ov_mu = F_ov[mu];
                        double*** T1_ov_mu = T1_ov[mu];
                        double*** T2_oovv_mu = T2_oovv[mu];

                        double D_ijk = e_oo[mu][i_abs] + e_oo[mu][j_abs] + e_oo[mu][k_abs];

                        // Add W
                        Z[mu][ijk_sym]->add(W[mu][ijk_sym], 0.0, 1.0);

                        // Add the coupling terms
                        for (int nu = 0; nu < nrefs; ++nu) {
                            if (nu != mu) {
                                Z[mu][ijk_sym]->add(T[nu][ijk_sym], 1.0, Mk_factor[mu][nu]);
                            }
                        }

                        // Divide by the denominator
                        std::vector<double>& e_vv_mu = e_vv[mu];
                        std::vector<bool>& is_avir_mu = is_avir[mu];

                        CCIndexIterator abc(vvv, ijk_sym);
                        //          abc.reset();
                        //          abc.set_irrep();
                        // Loop over abc
                        for (abc.first(); !abc.end(); abc.next()) {
                            size_t a_abs = v->get_tuple_abs_index(abc.ind_abs<0>());
                            size_t b_abs = v->get_tuple_abs_index(abc.ind_abs<1>());
                            size_t c_abs = v->get_tuple_abs_index(abc.ind_abs<2>());
                            if (is_avir_mu[a_abs] && is_avir_mu[b_abs] && is_avir_mu[c_abs]) {
                                int a_sym = v->get_tuple_irrep(abc.ind_abs<0>());
                                int bc_sym = vv->get_tuple_irrep(abc.ind_abs<1>(), abc.ind_abs<2>());
                                size_t a_rel = v->get_tuple_rel_index(abc.ind_abs<0>());
                                size_t bc_rel = vv->get_tuple_rel_index(abc.ind_abs<1>(), abc.ind_abs<2>());

                                double D_abc = e_vv_mu[a_abs] + e_vv_mu[b_abs] + e_vv_mu[c_abs];

                                // Update T
                                T[mu][ijk_sym]->set(
                                    a_sym, a_rel, bc_rel,
                                    Z[mu][ijk_sym]->get(a_sym, a_rel, bc_rel) / (Mk_shift[mu] + D_ijk - D_abc));

                                // Compute the energy
                                e4T[mu] += W[mu][ijk_sym]->get(a_sym, a_rel, bc_rel) *
                                           T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel) / 6.0;
                                if ((i_sym == a_sym) & (jk_sym == bc_sym)) {
                                    e4ST[mu] += 0.5 * T1_ov_mu[i_sym][i_rel][a_rel] * V_oovv[jk_sym][jk_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                    e4DT[mu] += 0.5 * F_ov_mu[i_sym][i_rel][a_rel] *
                                                T2_oovv_mu[jk_sym][jk_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                }
                                if ((j_sym == a_sym) & (ik_sym == bc_sym)) {
                                    e4ST[mu] -= 0.5 * T1_ov_mu[j_sym][j_rel][a_rel] * V_oovv[ik_sym][ik_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                    e4DT[mu] -= 0.5 * F_ov_mu[j_sym][j_rel][a_rel] *
                                                T2_oovv_mu[ik_sym][ik_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                }
                                if ((k_sym == a_sym) & (ji_sym == bc_sym)) {
                                    e4ST[mu] -= 0.5 * T1_ov_mu[k_sym][k_rel][a_rel] * V_oovv[ji_sym][ji_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                    e4DT[mu] -= 0.5 * F_ov_mu[k_sym][k_rel][a_rel] *
                                                T2_oovv_mu[ji_sym][ji_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                }
                            }
                        }  // End loop over abc
                        newE += std::fabs(e4T[mu]) + std::fabs(e4ST[mu]) + std::fabs(e4DT[mu]);
                    }  // End loop over allowed ijk
                }      // End of iterations
            }

            // Compute the contributions to the off-diagonal elements of Heff
            for (int mu = 0; mu < nrefs; ++mu) {
                compute_ooo_contribution_to_Heff_restricted(i_abs, j_abs, k_abs, mu, T[mu][ijk_sym]);
            }

            // Add the energy contributions from ijk
            for (int mu = 0; mu < nrefs; ++mu) {
                E4T_ooo[mu] += e4T[mu];
                E4ST_ooo[mu] += e4ST[mu];
                E4DT_ooo[mu] += e4DT[mu];
            }
        }
    }  // End loop over ijk

    for (int mu = 0; mu < nrefs; ++mu) {
        //    outfile->Printf("\n  E_T[4]  (aaa) = %20.15lf (%d)",E4T_ooo[mu],mu);
        //    outfile->Printf("\n  E_ST[4] (aaa) = %20.15lf (%d)",E4ST_ooo[mu],mu);
        //    outfile->Printf("\n  E_DT[4] (aaa) = %20.15lf (%d)",E4DT_ooo[mu],mu);
        E4_ooo[mu] = E4T_ooo[mu] + E4ST_ooo[mu] + E4DT_ooo[mu];
    }
}

void MRCCSD_T::compute_OOO_triples_restricted() {
    CCIndexIterator ijk("[ooo]");

    for (ijk.first(); !ijk.end(); ijk.next()) {
        size_t i_abs = o->get_tuple_abs_index(ijk.ind_abs<0>());
        size_t j_abs = o->get_tuple_abs_index(ijk.ind_abs<1>());
        size_t k_abs = o->get_tuple_abs_index(ijk.ind_abs<2>());

        if ((i_abs < j_abs) && (j_abs < k_abs)) {
            int i_sym = o->get_tuple_irrep(ijk.ind_abs<0>());
            int j_sym = o->get_tuple_irrep(ijk.ind_abs<1>());
            int k_sym = o->get_tuple_irrep(ijk.ind_abs<2>());

            size_t i_rel = o->get_tuple_rel_index(ijk.ind_abs<0>());
            size_t j_rel = o->get_tuple_rel_index(ijk.ind_abs<1>());
            size_t k_rel = o->get_tuple_rel_index(ijk.ind_abs<2>());

            size_t ij_abs = oo->get_tuple_abs_index(ijk.ind_abs<0>(), ijk.ind_abs<1>());
            size_t kj_abs = oo->get_tuple_abs_index(ijk.ind_abs<2>(), ijk.ind_abs<1>());
            size_t ik_abs = oo->get_tuple_abs_index(ijk.ind_abs<0>(), ijk.ind_abs<2>());

            int ik_sym = oo->get_tuple_irrep(ijk.ind_abs<0>(), ijk.ind_abs<2>());
            int jk_sym = oo->get_tuple_irrep(ijk.ind_abs<1>(), ijk.ind_abs<2>());
            int ji_sym = oo->get_tuple_irrep(ijk.ind_abs<1>(), ijk.ind_abs<0>());
            size_t jk_rel = oo->get_tuple_rel_index(ijk.ind_abs<1>(), ijk.ind_abs<2>());
            size_t ik_rel = oo->get_tuple_rel_index(ijk.ind_abs<0>(), ijk.ind_abs<2>());
            size_t ji_rel = oo->get_tuple_rel_index(ijk.ind_abs<1>(), ijk.ind_abs<0>());

            int ijk_sym = ijk.sym();

            // Compute W for all unique references (d N^7)
            for (int mu = 0; mu < nrefs; ++mu) {
                // Check if ijk belong to the occupied space of mu
                if (is_bocc[mu][i_abs] && is_bocc[mu][j_abs] && is_bocc[mu][k_abs]) {
                    Z[mu][ijk_sym]->contract(T2_IJ_A_B->get_block_matrix(ij_abs, mu), V_k_bc_e->get_block_matrix(k_abs),
                                             1.0, 0.0);
                    Z[mu][ijk_sym]->contract(T2_IJ_A_B->get_block_matrix(kj_abs, mu), V_k_bc_e->get_block_matrix(i_abs),
                                             -1.0, 1.0);
                    Z[mu][ijk_sym]->contract(T2_IJ_A_B->get_block_matrix(ik_abs, mu), V_k_bc_e->get_block_matrix(j_abs),
                                             -1.0, 1.0);

                    Z[mu][ijk_sym]->contract(V_jk_c_m->get_block_matrix(ij_abs), T2_I_AB_J->get_block_matrix(k_abs, mu),
                                             -1.0, 1.0);
                    Z[mu][ijk_sym]->contract(V_jk_c_m->get_block_matrix(kj_abs), T2_I_AB_J->get_block_matrix(i_abs, mu),
                                             1.0, 1.0);
                    Z[mu][ijk_sym]->contract(V_jk_c_m->get_block_matrix(ik_abs), T2_I_AB_J->get_block_matrix(j_abs, mu),
                                             1.0, 1.0);

                    W[mu][ijk_sym]->cyclical_permutation_1_2(Z[mu][ijk_sym], vvv, v, vv);
                }
            }

            for (int mu = 0; mu < nrefs; ++mu) {
                T[mu][ijk_sym]->zero();
            }

            // Compute T (d^2 N^6)
            int cycle = 0;
            double oldE = 1.0;
            double newE = 0.0;
            while (std::fabs(oldE - newE) > threshold) {
                cycle++;
                oldE = newE;
                newE = 0.0;
                // Iterate the Mk-MRCCSD(T) Equations
                for (int mu = 0; mu < nrefs; ++mu) {
                    e4T[mu] = e4ST[mu] = e4DT[mu] = 0.0;
                    // Check if ijk belong to the occupied space of mu
                    if (is_bocc[mu][i_abs] && is_bocc[mu][j_abs] && is_bocc[mu][k_abs]) {
                        double*** F_OV_mu = F_OV[mu];
                        double*** T1_OV_mu = T1_OV[mu];
                        double*** T2_OOVV_mu = T2_OOVV[mu];

                        double D_IJK = e_OO[mu][i_abs] + e_OO[mu][j_abs] + e_OO[mu][k_abs];

                        // Add W
                        Z[mu][ijk_sym]->add(W[mu][ijk_sym], 0.0, 1.0);

                        // Add the coupling terms
                        for (int nu = 0; nu < nrefs; ++nu) {
                            if (nu != mu) {
                                Z[mu][ijk_sym]->add(T[nu][ijk_sym], 1.0, Mk_factor[mu][nu]);
                            }
                        }

                        // Divide by the denominator
                        std::vector<double>& e_VV_mu = e_VV[mu];
                        std::vector<bool>& is_bvir_mu = is_bvir[mu];

                        CCIndexIterator abc(vvv, ijk_sym);
                        //          abc.reset();
                        //          abc.set_irrep();
                        // Loop over abc
                        for (abc.first(); !abc.end(); abc.next()) {
                            size_t a_abs = v->get_tuple_abs_index(abc.ind_abs<0>());
                            size_t b_abs = v->get_tuple_abs_index(abc.ind_abs<1>());
                            size_t c_abs = v->get_tuple_abs_index(abc.ind_abs<2>());
                            if (is_bvir_mu[a_abs] && is_bvir_mu[b_abs] && is_bvir_mu[c_abs]) {
                                int a_sym = v->get_tuple_irrep(abc.ind_abs<0>());
                                int bc_sym = vv->get_tuple_irrep(abc.ind_abs<1>(), abc.ind_abs<2>());
                                size_t a_rel = v->get_tuple_rel_index(abc.ind_abs<0>());
                                size_t bc_rel = vv->get_tuple_rel_index(abc.ind_abs<1>(), abc.ind_abs<2>());

                                double D_ABC = e_VV_mu[a_abs] + e_VV_mu[b_abs] + e_VV_mu[c_abs];

                                // Update T
                                T[mu][ijk_sym]->set(
                                    a_sym, a_rel, bc_rel,
                                    Z[mu][ijk_sym]->get(a_sym, a_rel, bc_rel) / (Mk_shift[mu] + D_IJK - D_ABC));

                                // Compute the energy
                                e4T[mu] += W[mu][ijk_sym]->get(a_sym, a_rel, bc_rel) *
                                           T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel) / 6.0;
                                if ((i_sym == a_sym) & (jk_sym == bc_sym)) {
                                    e4ST[mu] += 0.5 * T1_OV_mu[i_sym][i_rel][a_rel] * V_oovv[jk_sym][jk_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                    e4DT[mu] += 0.5 * F_OV_mu[i_sym][i_rel][a_rel] *
                                                T2_OOVV_mu[jk_sym][jk_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                }
                                if ((j_sym == a_sym) & (ik_sym == bc_sym)) {
                                    e4ST[mu] -= 0.5 * T1_OV_mu[j_sym][j_rel][a_rel] * V_oovv[ik_sym][ik_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                    e4DT[mu] -= 0.5 * F_OV_mu[j_sym][j_rel][a_rel] *
                                                T2_OOVV_mu[ik_sym][ik_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                }
                                if ((k_sym == a_sym) & (ji_sym == bc_sym)) {
                                    e4ST[mu] -= 0.5 * T1_OV_mu[k_sym][k_rel][a_rel] * V_oovv[ji_sym][ji_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                    e4DT[mu] -= 0.5 * F_OV_mu[k_sym][k_rel][a_rel] *
                                                T2_OOVV_mu[ji_sym][ji_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                }
                            }
                        }  // End loop over abc
                        newE += std::fabs(e4T[mu]) + std::fabs(e4ST[mu]) + std::fabs(e4DT[mu]);
                    }  // End loop over allowed ijk
                }      // End of iterations
            }

            // Compute the contributions to the off-diagonal elements of Heff
            for (int mu = 0; mu < nrefs; ++mu) {
                compute_OOO_contribution_to_Heff_restricted(i_abs, j_abs, k_abs, mu, T[mu][ijk_sym]);
            }

            // Add the energy contributions from ijk
            for (int mu = 0; mu < nrefs; ++mu) {
                E4T_OOO[mu] += e4T[mu];
                E4ST_OOO[mu] += e4ST[mu];
                E4DT_OOO[mu] += e4DT[mu];
            }
        }
    }  // End loop over ijk

    for (int mu = 0; mu < nrefs; ++mu) {
        //    outfile->Printf("\n  E_T[4]  (bbb) = %20.15lf (%d)",E4T_OOO[mu],mu);
        //    outfile->Printf("\n  E_ST[4] (bbb) = %20.15lf (%d)",E4ST_OOO[mu],mu);
        //    outfile->Printf("\n  E_DT[4] (bbb) = %20.15lf (%d)",E4DT_OOO[mu],mu);
        E4_OOO[mu] = E4T_OOO[mu] + E4ST_OOO[mu] + E4DT_OOO[mu];
    }
}

void MRCCSD_T::compute_ooO_triples_restricted() {
    CCIndexIterator ijk("[ooo]");

    for (ijk.first(); !ijk.end(); ijk.next()) {
        size_t i_abs = o->get_tuple_abs_index(ijk.ind_abs<0>());
        size_t j_abs = o->get_tuple_abs_index(ijk.ind_abs<1>());
        size_t k_abs = o->get_tuple_abs_index(ijk.ind_abs<2>());

        if (i_abs < j_abs) {
            int i_sym = o->get_tuple_irrep(ijk.ind_abs<0>());
            int j_sym = o->get_tuple_irrep(ijk.ind_abs<1>());
            int k_sym = o->get_tuple_irrep(ijk.ind_abs<2>());

            size_t i_rel = o->get_tuple_rel_index(ijk.ind_abs<0>());
            size_t j_rel = o->get_tuple_rel_index(ijk.ind_abs<1>());
            size_t k_rel = o->get_tuple_rel_index(ijk.ind_abs<2>());

            size_t ij_abs = oo->get_tuple_abs_index(ijk.ind_abs<0>(), ijk.ind_abs<1>());
            size_t ik_abs = oo->get_tuple_abs_index(ijk.ind_abs<0>(), ijk.ind_abs<2>());
            size_t jk_abs = oo->get_tuple_abs_index(ijk.ind_abs<1>(), ijk.ind_abs<2>());

            int ij_sym = oo->get_tuple_irrep(ijk.ind_abs<0>(), ijk.ind_abs<1>());
            int ik_sym = oo->get_tuple_irrep(ijk.ind_abs<0>(), ijk.ind_abs<2>());
            int jk_sym = oo->get_tuple_irrep(ijk.ind_abs<1>(), ijk.ind_abs<2>());
            size_t ij_rel = oo->get_tuple_rel_index(ijk.ind_abs<0>(), ijk.ind_abs<1>());
            size_t ik_rel = oo->get_tuple_rel_index(ijk.ind_abs<0>(), ijk.ind_abs<2>());
            size_t jk_rel = oo->get_tuple_rel_index(ijk.ind_abs<1>(), ijk.ind_abs<2>());

            int ijk_sym = ijk.sym();

            // Compute W for all unique references (d N^7)
            for (int mu = 0; mu < nrefs; ++mu) {
                // Check if ijk belong to the occupied space of mu
                if (is_aocc[mu][i_abs] && is_aocc[mu][j_abs] && is_bocc[mu][k_abs]) {
                    Z[mu][ijk_sym]->contract(T2_ij_a_b->get_block_matrix(ij_abs, mu), V_K_bC_e->get_block_matrix(k_abs),
                                             1.0, 0.0);

                    Z[mu][ijk_sym]->contract(T2_iJ_a_B->get_block_matrix(jk_abs, mu), V_k_bC_E->get_block_matrix(i_abs),
                                             -1.0, 1.0);
                    Z[mu][ijk_sym]->contract(T2_iJ_a_B->get_block_matrix(ik_abs, mu), V_k_bC_E->get_block_matrix(j_abs),
                                             1.0, 1.0);

                    Z[mu][ijk_sym]->contract(V_jk_c_m->get_block_matrix(ij_abs), T2_J_aB_i->get_block_matrix(k_abs, mu),
                                             1.0, 1.0);

                    Z[mu][ijk_sym]->contract(V_jK_c_M->get_block_matrix(jk_abs), T2_i_aB_J->get_block_matrix(i_abs, mu),
                                             1.0, 1.0);
                    Z[mu][ijk_sym]->contract(V_jK_c_M->get_block_matrix(ik_abs), T2_i_aB_J->get_block_matrix(j_abs, mu),
                                             -1.0, 1.0);

                    W[mu][ijk_sym]->a_b_permutation_1_2(Z[mu][ijk_sym], vvv, v, vv);

                    Z[mu][ijk_sym]->contract(T2_iJ_B_a->get_block_matrix(ik_abs, mu), V_k_bc_e->get_block_matrix(j_abs),
                                             1.0, 0.0);
                    Z[mu][ijk_sym]->contract(T2_iJ_B_a->get_block_matrix(jk_abs, mu), V_k_bc_e->get_block_matrix(i_abs),
                                             -1.0, 1.0);

                    Z[mu][ijk_sym]->contract(V_jK_C_m->get_block_matrix(jk_abs), T2_i_ab_j->get_block_matrix(i_abs, mu),
                                             -1.0, 1.0);
                    Z[mu][ijk_sym]->contract(V_jK_C_m->get_block_matrix(ik_abs), T2_i_ab_j->get_block_matrix(j_abs, mu),
                                             1.0, 1.0);

                    W[mu][ijk_sym]->add_c_ab_permutation_1_2(Z[mu][ijk_sym], vvv, v, vv);
                }
            }

            for (int mu = 0; mu < nrefs; ++mu) {
                T[mu][ijk_sym]->zero();
            }

            // Compute T (d^2 N^6)
            int cycle = 0;
            double oldE = 1.0;
            double newE = 0.0;
            while (std::fabs(oldE - newE) > threshold) {
                cycle++;
                oldE = newE;
                newE = 0.0;
                // Iterate the Mk-MRCCSD(T) Equations
                for (int mu = 0; mu < nrefs; ++mu) {
                    e4T[mu] = e4ST[mu] = e4DT[mu] = 0.0;
                    // Check if ijk belong to the occupied space of mu
                    if (is_aocc[mu][i_abs] && is_aocc[mu][j_abs] && is_bocc[mu][k_abs]) {
                        double*** F_ov_mu = F_ov[mu];
                        double*** F_OV_mu = F_OV[mu];
                        double*** T1_ov_mu = T1_ov[mu];
                        double*** T1_OV_mu = T1_OV[mu];
                        double*** T2_oovv_mu = T2_oovv[mu];
                        double*** T2_oOvV_mu = T2_oOvV[mu];

                        double D_ijK = e_oo[mu][i_abs] + e_oo[mu][j_abs] + e_OO[mu][k_abs];

                        // Add W
                        Z[mu][ijk_sym]->add(W[mu][ijk_sym], 0.0, 1.0);

                        // Add the coupling terms
                        for (int nu = 0; nu < nrefs; ++nu) {
                            if (nu != mu) {
                                Z[mu][ijk_sym]->add(T[nu][ijk_sym], 1.0, Mk_factor[mu][nu]);
                            }
                        }

                        // Divide by the denominator
                        std::vector<double>& e_vv_mu = e_vv[mu];
                        std::vector<double>& e_VV_mu = e_VV[mu];
                        std::vector<bool>& is_avir_mu = is_avir[mu];
                        std::vector<bool>& is_bvir_mu = is_bvir[mu];

                        CCIndexIterator abc(vvv, ijk_sym);
                        //          abc.reset();
                        //          abc.set_irrep();
                        // Loop over abc
                        for (abc.first(); !abc.end(); abc.next()) {
                            size_t a_abs = v->get_tuple_abs_index(abc.ind_abs<0>());
                            size_t b_abs = v->get_tuple_abs_index(abc.ind_abs<1>());
                            size_t c_abs = v->get_tuple_abs_index(abc.ind_abs<2>());
                            if (is_avir_mu[a_abs] && is_avir_mu[b_abs] && is_bvir_mu[c_abs]) {
                                int a_sym = v->get_tuple_irrep(abc.ind_abs<0>());
                                int c_sym = v->get_tuple_irrep(abc.ind_abs<2>());
                                int ab_sym = vv->get_tuple_irrep(abc.ind_abs<0>(), abc.ind_abs<1>());
                                int bc_sym = vv->get_tuple_irrep(abc.ind_abs<1>(), abc.ind_abs<2>());
                                size_t a_rel = v->get_tuple_rel_index(abc.ind_abs<0>());
                                size_t c_rel = v->get_tuple_rel_index(abc.ind_abs<2>());
                                size_t ab_rel = vv->get_tuple_rel_index(abc.ind_abs<0>(), abc.ind_abs<1>());
                                size_t bc_rel = vv->get_tuple_rel_index(abc.ind_abs<1>(), abc.ind_abs<2>());

                                double D_abC = e_vv_mu[a_abs] + e_vv_mu[b_abs] + e_VV_mu[c_abs];

                                // Update T
                                T[mu][ijk_sym]->set(
                                    a_sym, a_rel, bc_rel,
                                    Z[mu][ijk_sym]->get(a_sym, a_rel, bc_rel) / (Mk_shift[mu] + D_ijK - D_abC));

                                // Compute the energy
                                e4T[mu] += W[mu][ijk_sym]->get(a_sym, a_rel, bc_rel) *
                                           T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel) / 2.0;
                                if ((i_sym == a_sym) & (jk_sym == bc_sym)) {
                                    e4ST[mu] += T1_ov_mu[i_sym][i_rel][a_rel] * V_oOvV[jk_sym][jk_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                    e4DT[mu] += F_ov_mu[i_sym][i_rel][a_rel] * T2_oOvV_mu[jk_sym][jk_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                }
                                if ((j_sym == a_sym) & (ik_sym == bc_sym)) {
                                    e4ST[mu] -= T1_ov_mu[j_sym][j_rel][a_rel] * V_oOvV[ik_sym][ik_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                    e4DT[mu] -= F_ov_mu[j_sym][j_rel][a_rel] * T2_oOvV_mu[ik_sym][ik_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                }
                                if ((k_sym == c_sym) & (ij_sym == ab_sym)) {
                                    e4ST[mu] += 0.5 * T1_OV_mu[k_sym][k_rel][c_rel] * V_oovv[ij_sym][ij_rel][ab_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                    e4DT[mu] += 0.5 * F_OV_mu[k_sym][k_rel][c_rel] *
                                                T2_oovv_mu[ij_sym][ij_rel][ab_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                }
                            }
                        }  // End loop over abc
                        newE += std::fabs(e4T[mu]) + std::fabs(e4ST[mu]) + std::fabs(e4DT[mu]);
                    }  // End loop over allowed ijk
                }      // End of iterations
            }

            // Compute the contributions to the off-diagonal elements of Heff
            for (int mu = 0; mu < nrefs; ++mu) {
                compute_ooO_contribution_to_Heff_restricted(i_abs, j_abs, k_abs, mu, T[mu][ijk_sym]);
            }

            // Add the energy contributions from ijk
            for (int mu = 0; mu < nrefs; ++mu) {
                E4T_ooO[mu] += e4T[mu];
                E4ST_ooO[mu] += e4ST[mu];
                E4DT_ooO[mu] += e4DT[mu];
            }
        }
    }  // End loop over ijk

    for (int mu = 0; mu < nrefs; ++mu) {
        //    outfile->Printf("\n  E_T[4]  (aab) = %20.15lf (%d)",E4T_ooO[mu],mu);
        //    outfile->Printf("\n  E_ST[4] (aab) = %20.15lf (%d)",E4ST_ooO[mu],mu);
        //    outfile->Printf("\n  E_DT[4] (aab) = %20.15lf (%d)",E4DT_ooO[mu],mu);
        E4_ooO[mu] = E4T_ooO[mu] + E4ST_ooO[mu] + E4DT_ooO[mu];
    }
}

void MRCCSD_T::compute_oOO_triples_restricted() {
    CCIndexIterator ijk("[ooo]");

    for (ijk.first(); !ijk.end(); ijk.next()) {
        size_t i_abs = o->get_tuple_abs_index(ijk.ind_abs<0>());
        size_t j_abs = o->get_tuple_abs_index(ijk.ind_abs<1>());
        size_t k_abs = o->get_tuple_abs_index(ijk.ind_abs<2>());

        if (j_abs < k_abs) {
            int i_sym = o->get_tuple_irrep(ijk.ind_abs<0>());
            int j_sym = o->get_tuple_irrep(ijk.ind_abs<1>());
            int k_sym = o->get_tuple_irrep(ijk.ind_abs<2>());

            size_t i_rel = o->get_tuple_rel_index(ijk.ind_abs<0>());
            size_t j_rel = o->get_tuple_rel_index(ijk.ind_abs<1>());
            size_t k_rel = o->get_tuple_rel_index(ijk.ind_abs<2>());

            size_t ij_abs = oo->get_tuple_abs_index(ijk.ind_abs<0>(), ijk.ind_abs<1>());
            size_t ik_abs = oo->get_tuple_abs_index(ijk.ind_abs<0>(), ijk.ind_abs<2>());
            size_t jk_abs = oo->get_tuple_abs_index(ijk.ind_abs<1>(), ijk.ind_abs<2>());

            int ij_sym = oo->get_tuple_irrep(ijk.ind_abs<0>(), ijk.ind_abs<1>());
            int ik_sym = oo->get_tuple_irrep(ijk.ind_abs<0>(), ijk.ind_abs<2>());
            int jk_sym = oo->get_tuple_irrep(ijk.ind_abs<1>(), ijk.ind_abs<2>());
            size_t ij_rel = oo->get_tuple_rel_index(ijk.ind_abs<0>(), ijk.ind_abs<1>());
            size_t ik_rel = oo->get_tuple_rel_index(ijk.ind_abs<0>(), ijk.ind_abs<2>());
            size_t jk_rel = oo->get_tuple_rel_index(ijk.ind_abs<1>(), ijk.ind_abs<2>());

            int ijk_sym = ijk.sym();

            // Compute W for all unique references (d N^7)
            for (int mu = 0; mu < nrefs; ++mu) {
                // Check if ijk belong to the occupied space of mu
                if (is_aocc[mu][i_abs] && is_bocc[mu][j_abs] && is_bocc[mu][k_abs]) {
                    W[mu][ijk_sym]->contract(T2_iJ_a_B->get_block_matrix(ij_abs, mu), V_k_bc_e->get_block_matrix(k_abs),
                                             1.0, 0.0);
                    W[mu][ijk_sym]->contract(T2_iJ_a_B->get_block_matrix(ik_abs, mu), V_k_bc_e->get_block_matrix(j_abs),
                                             -1.0, 1.0);

                    W[mu][ijk_sym]->contract(V_jK_c_M->get_block_matrix(ij_abs), T2_I_AB_J->get_block_matrix(k_abs, mu),
                                             1.0, 1.0);
                    W[mu][ijk_sym]->contract(V_jK_c_M->get_block_matrix(ik_abs), T2_I_AB_J->get_block_matrix(j_abs, mu),
                                             -1.0, 1.0);

                    Z[mu][ijk_sym]->contract(T2_IJ_A_B->get_block_matrix(jk_abs, mu), V_k_bC_E->get_block_matrix(i_abs),
                                             1.0, 0.0);

                    Z[mu][ijk_sym]->contract(T2_iJ_B_a->get_block_matrix(ij_abs, mu), V_K_bC_e->get_block_matrix(k_abs),
                                             1.0, 1.0);
                    Z[mu][ijk_sym]->contract(T2_iJ_B_a->get_block_matrix(ik_abs, mu), V_K_bC_e->get_block_matrix(j_abs),
                                             -1.0, 1.0);

                    Z[mu][ijk_sym]->contract(V_jk_c_m->get_block_matrix(jk_abs), T2_i_aB_J->get_block_matrix(i_abs, mu),
                                             1.0, 1.0);

                    Z[mu][ijk_sym]->contract(V_jK_C_m->get_block_matrix(ij_abs), T2_J_aB_i->get_block_matrix(k_abs, mu),
                                             -1.0, 1.0);
                    Z[mu][ijk_sym]->contract(V_jK_C_m->get_block_matrix(ik_abs), T2_J_aB_i->get_block_matrix(j_abs, mu),
                                             1.0, 1.0);

                    W[mu][ijk_sym]->add_permutation_1_2(1.0, Z[mu][ijk_sym], vvv, v, vv, 0.0, 0.0, 1.0, 0.0, -1.0, 0.0);
                }
            }

            for (int mu = 0; mu < nrefs; ++mu) {
                T[mu][ijk_sym]->zero();
            }

            // Compute T (d^2 N^6)
            int cycle = 0;
            double oldE = 1.0;
            double newE = 0.0;
            while (std::fabs(oldE - newE) > threshold) {
                cycle++;
                oldE = newE;
                newE = 0.0;
                // Iterate the Mk-MRCCSD(T) Equations
                for (int mu = 0; mu < nrefs; ++mu) {
                    e4T[mu] = e4ST[mu] = e4DT[mu] = 0.0;
                    // Check if ijk belong to the occupied space of mu
                    if (is_aocc[mu][i_abs] && is_bocc[mu][j_abs] && is_bocc[mu][k_abs]) {
                        double*** F_ov_mu = F_ov[mu];
                        double*** F_OV_mu = F_OV[mu];
                        double*** T1_ov_mu = T1_ov[mu];
                        double*** T1_OV_mu = T1_OV[mu];
                        double*** T2_oOvV_mu = T2_oOvV[mu];
                        double*** T2_OOVV_mu = T2_OOVV[mu];

                        double D_iJK = e_oo[mu][i_abs] + e_OO[mu][j_abs] + e_OO[mu][k_abs];

                        // Add W
                        Z[mu][ijk_sym]->add(W[mu][ijk_sym], 0.0, 1.0);

                        // Add the coupling terms
                        for (int nu = 0; nu < nrefs; ++nu) {
                            if (nu != mu) {
                                Z[mu][ijk_sym]->add(T[nu][ijk_sym], 1.0, Mk_factor[mu][nu]);
                            }
                        }

                        // Divide by the denominator
                        std::vector<double>& e_vv_mu = e_vv[mu];
                        std::vector<double>& e_VV_mu = e_VV[mu];
                        std::vector<bool>& is_avir_mu = is_avir[mu];
                        std::vector<bool>& is_bvir_mu = is_bvir[mu];

                        CCIndexIterator abc(vvv, ijk_sym);
                        //          abc.reset();
                        //          abc.set_irrep();
                        // Loop over abc
                        for (abc.first(); !abc.end(); abc.next()) {
                            size_t a_abs = v->get_tuple_abs_index(abc.ind_abs<0>());
                            size_t b_abs = v->get_tuple_abs_index(abc.ind_abs<1>());
                            size_t c_abs = v->get_tuple_abs_index(abc.ind_abs<2>());
                            if (is_avir_mu[a_abs] && is_bvir_mu[b_abs] && is_bvir_mu[c_abs]) {
                                int a_sym = v->get_tuple_irrep(abc.ind_abs<0>());
                                int c_sym = v->get_tuple_irrep(abc.ind_abs<2>());
                                int ab_sym = vv->get_tuple_irrep(abc.ind_abs<0>(), abc.ind_abs<1>());
                                int bc_sym = vv->get_tuple_irrep(abc.ind_abs<1>(), abc.ind_abs<2>());

                                size_t a_rel = v->get_tuple_rel_index(abc.ind_abs<0>());
                                size_t c_rel = v->get_tuple_rel_index(abc.ind_abs<2>());
                                size_t ab_rel = vv->get_tuple_rel_index(abc.ind_abs<0>(), abc.ind_abs<1>());
                                size_t bc_rel = vv->get_tuple_rel_index(abc.ind_abs<1>(), abc.ind_abs<2>());

                                double D_aBC = e_vv_mu[a_abs] + e_VV_mu[b_abs] + e_VV_mu[c_abs];

                                // Update T
                                T[mu][ijk_sym]->set(
                                    a_sym, a_rel, bc_rel,
                                    Z[mu][ijk_sym]->get(a_sym, a_rel, bc_rel) / (Mk_shift[mu] + D_iJK - D_aBC));

                                // Compute the energy
                                e4T[mu] += W[mu][ijk_sym]->get(a_sym, a_rel, bc_rel) *
                                           T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel) / 2.0;
                                if ((i_sym == a_sym) & (jk_sym == bc_sym)) {
                                    e4ST[mu] += 0.5 * T1_ov_mu[i_sym][i_rel][a_rel] * V_oovv[jk_sym][jk_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                    e4DT[mu] += 0.5 * F_ov_mu[i_sym][i_rel][a_rel] *
                                                T2_OOVV_mu[jk_sym][jk_rel][bc_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                }
                                if ((k_sym == c_sym) & (ij_sym == ab_sym)) {
                                    e4ST[mu] += T1_OV_mu[k_sym][k_rel][c_rel] * V_oOvV[ij_sym][ij_rel][ab_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                    e4DT[mu] += F_OV_mu[k_sym][k_rel][c_rel] * T2_oOvV_mu[ij_sym][ij_rel][ab_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                }
                                if ((j_sym == c_sym) & (ik_sym == ab_sym)) {
                                    e4ST[mu] -= T1_OV_mu[j_sym][j_rel][c_rel] * V_oOvV[ik_sym][ik_rel][ab_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                    e4DT[mu] -= F_OV_mu[j_sym][j_rel][c_rel] * T2_oOvV_mu[ik_sym][ik_rel][ab_rel] *
                                                T[mu][ijk_sym]->get(a_sym, a_rel, bc_rel);
                                }
                            }
                        }  // End loop over abc
                        newE += std::fabs(e4T[mu]) + std::fabs(e4ST[mu]) + std::fabs(e4DT[mu]);
                    }  // End loop over allowed ijk
                }      // End of iterations
            }

            // Compute the contributions to the off-diagonal elements of Heff
            for (int mu = 0; mu < nrefs; ++mu) {
                compute_oOO_contribution_to_Heff_restricted(i_abs, j_abs, k_abs, mu, T[mu][ijk_sym]);
            }

            // Add the energy contributions from ijk
            for (int mu = 0; mu < nrefs; ++mu) {
                E4T_oOO[mu] += e4T[mu];
                E4ST_oOO[mu] += e4ST[mu];
                E4DT_oOO[mu] += e4DT[mu];
            }
        }
    }

    for (int mu = 0; mu < nrefs; ++mu) {
        //    outfile->Printf("\n  E_T[4]  (abb) = %20.15lf (%d)",E4T_oOO[mu],mu);
        //    outfile->Printf("\n  E_ST[4] (abb) = %20.15lf (%d)",E4ST_oOO[mu],mu);
        //    outfile->Printf("\n  E_DT[4] (abb) = %20.15lf (%d)",E4DT_oOO[mu],mu);
        E4_oOO[mu] = E4T_oOO[mu] + E4ST_oOO[mu] + E4DT_oOO[mu];
    }
}

}  // namespace psimrcc
}  // namespace psi
