/*
 * @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 CCHBAR
    \brief Enter brief description of file here
*/
#include <cstdio>
#include <cstdlib>
#include <string>
#include "psi4/libciomr/libciomr.h"
#include "psi4/libpsio/psio.h"
#include "psi4/liboptions/liboptions.h"
#include "psi4/psi4-dec.h"
#include "psi4/libmints/wavefunction.h"
#include "psi4/libmints/molecule.h"
#include "MOInfo.h"
#include "Params.h"
#define EXTERN
#include "globals.h"

namespace psi {
namespace cchbar {

/*
** get_moinfo():  Routine to obtain basic orbital information from
** CHKPT and CC_INFO.
**
** T. Daniel Crawford, October 1996.
** Modified by TDC, March 1999.
*/

void get_moinfo(std::shared_ptr<Wavefunction> wfn, Options &options) {
    int i, h, errcod, nactive, nirreps;

    moinfo.nirreps = wfn->nirrep();
    moinfo.nmo = wfn->nmo();
    moinfo.labels = wfn->molecule()->irrep_labels();
    moinfo.orbspi = init_int_array(moinfo.nirreps);
    moinfo.clsdpi = init_int_array(moinfo.nirreps);
    moinfo.openpi = init_int_array(moinfo.nirreps);
    for (int h = 0; h < moinfo.nirreps; ++h) {
        moinfo.orbspi[h] = wfn->nmopi()[h];
        moinfo.clsdpi[h] = wfn->doccpi()[h];
        moinfo.openpi[h] = wfn->soccpi()[h];
    }

    nirreps = moinfo.nirreps;

    psio_read_entry(PSIF_CC_INFO, "Reference Wavefunction", (char *)&(params.ref), sizeof(int));

    /* allow ROHF EOM calculation after RHF energy */

    std::string read_eom_ref = options.get_str("EOM_REFERENCE");
    //  errcod = ip_string("EOM_REFERENCE", &(read_eom_ref),0);
    if (read_eom_ref == "ROHF") params.ref = 1;

    /* Get frozen and active orbital lookups from CC_INFO */
    moinfo.frdocc = init_int_array(moinfo.nirreps);
    moinfo.fruocc = init_int_array(moinfo.nirreps);
    psio_read_entry(PSIF_CC_INFO, "Frozen Core Orbs Per Irrep", (char *)moinfo.frdocc, sizeof(int) * moinfo.nirreps);
    psio_read_entry(PSIF_CC_INFO, "Frozen Virt Orbs Per Irrep", (char *)moinfo.fruocc, sizeof(int) * moinfo.nirreps);
    psio_read_entry(PSIF_CC_INFO, "No. of Active Orbitals", (char *)&(nactive), sizeof(int));

    if (params.ref == 0 || params.ref == 1) { /** RHF or ROHF **/

        moinfo.occpi = init_int_array(moinfo.nirreps);
        moinfo.virtpi = init_int_array(moinfo.nirreps);
        psio_read_entry(PSIF_CC_INFO, "Active Occ Orbs Per Irrep", (char *)moinfo.occpi, sizeof(int) * moinfo.nirreps);
        psio_read_entry(PSIF_CC_INFO, "Active Virt Orbs Per Irrep", (char *)moinfo.virtpi,
                        sizeof(int) * moinfo.nirreps);

        moinfo.occ_sym = init_int_array(nactive);
        moinfo.vir_sym = init_int_array(nactive);
        psio_read_entry(PSIF_CC_INFO, "Active Occ Orb Symmetry", (char *)moinfo.occ_sym, sizeof(int) * nactive);
        psio_read_entry(PSIF_CC_INFO, "Active Virt Orb Symmetry", (char *)moinfo.vir_sym, sizeof(int) * nactive);

        moinfo.occ_off = init_int_array(moinfo.nirreps);
        moinfo.vir_off = init_int_array(moinfo.nirreps);
        psio_read_entry(PSIF_CC_INFO, "Active Occ Orb Offsets", (char *)moinfo.occ_off, sizeof(int) * moinfo.nirreps);
        psio_read_entry(PSIF_CC_INFO, "Active Virt Orb Offsets", (char *)moinfo.vir_off, sizeof(int) * moinfo.nirreps);
    } else if (params.ref == 2) { /** UHF **/

        moinfo.aoccpi = init_int_array(nirreps);
        moinfo.boccpi = init_int_array(nirreps);
        moinfo.avirtpi = init_int_array(nirreps);
        moinfo.bvirtpi = init_int_array(nirreps);

        psio_read_entry(PSIF_CC_INFO, "Active Alpha Occ Orbs Per Irrep", (char *)moinfo.aoccpi,
                        sizeof(int) * moinfo.nirreps);
        psio_read_entry(PSIF_CC_INFO, "Active Beta Occ Orbs Per Irrep", (char *)moinfo.boccpi,
                        sizeof(int) * moinfo.nirreps);
        psio_read_entry(PSIF_CC_INFO, "Active Alpha Virt Orbs Per Irrep", (char *)moinfo.avirtpi,
                        sizeof(int) * moinfo.nirreps);
        psio_read_entry(PSIF_CC_INFO, "Active Beta Virt Orbs Per Irrep", (char *)moinfo.bvirtpi,
                        sizeof(int) * moinfo.nirreps);

        moinfo.aocc_sym = init_int_array(nactive);
        moinfo.bocc_sym = init_int_array(nactive);
        moinfo.avir_sym = init_int_array(nactive);
        moinfo.bvir_sym = init_int_array(nactive);

        psio_read_entry(PSIF_CC_INFO, "Active Alpha Occ Orb Symmetry", (char *)moinfo.aocc_sym, sizeof(int) * nactive);
        psio_read_entry(PSIF_CC_INFO, "Active Beta Occ Orb Symmetry", (char *)moinfo.bocc_sym, sizeof(int) * nactive);
        psio_read_entry(PSIF_CC_INFO, "Active Alpha Virt Orb Symmetry", (char *)moinfo.avir_sym, sizeof(int) * nactive);
        psio_read_entry(PSIF_CC_INFO, "Active Beta Virt Orb Symmetry", (char *)moinfo.bvir_sym, sizeof(int) * nactive);

        moinfo.aocc_off = init_int_array(moinfo.nirreps);
        moinfo.bocc_off = init_int_array(moinfo.nirreps);
        moinfo.avir_off = init_int_array(moinfo.nirreps);
        moinfo.bvir_off = init_int_array(moinfo.nirreps);

        psio_read_entry(PSIF_CC_INFO, "Active Alpha Occ Orb Offsets", (char *)moinfo.aocc_off,
                        sizeof(int) * moinfo.nirreps);
        psio_read_entry(PSIF_CC_INFO, "Active Beta Occ Orb Offsets", (char *)moinfo.bocc_off,
                        sizeof(int) * moinfo.nirreps);

        psio_read_entry(PSIF_CC_INFO, "Active Alpha Virt Orb Offsets", (char *)moinfo.avir_off,
                        sizeof(int) * moinfo.nirreps);
        psio_read_entry(PSIF_CC_INFO, "Active Beta Virt Orb Offsets", (char *)moinfo.bvir_off,
                        sizeof(int) * moinfo.nirreps);
    }

    /* Adjust clsdpi array for frozen orbitals */
    for (i = 0; i < moinfo.nirreps; i++) moinfo.clsdpi[i] -= moinfo.frdocc[i];

    moinfo.uoccpi = init_int_array(moinfo.nirreps);
    for (i = 0; i < moinfo.nirreps; i++)
        moinfo.uoccpi[i] = moinfo.orbspi[i] - moinfo.clsdpi[i] - moinfo.openpi[i] - moinfo.fruocc[i] - moinfo.frdocc[i];
}

/* Frees memory allocated in get_moinfo() and dumps some info. */
void cleanup() {
    int i;

    free(moinfo.orbspi);
    free(moinfo.clsdpi);
    free(moinfo.openpi);
    //  free(moinfo.uoccpi);
    //  free(moinfo.fruocc);
    //  free(moinfo.frdocc);
    if (params.ref == 2) {
        free(moinfo.aoccpi);
        free(moinfo.boccpi);
        free(moinfo.avirtpi);
        free(moinfo.bvirtpi);
        free(moinfo.aocc_sym);
        free(moinfo.bocc_sym);
        free(moinfo.avir_sym);
        free(moinfo.bvir_sym);
    } else {
        free(moinfo.occ_sym);
        free(moinfo.vir_sym);
        free(moinfo.occ_off);
        free(moinfo.vir_off);
        free(moinfo.occpi);
        free(moinfo.virtpi);
    }
}

}  // namespace cchbar
}  // namespace psi
