/*
 * @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 <string>
#include <vector>

namespace psi {
namespace ccdensity {

struct MOInfo {
    int nirreps;                     /* no. of irreducible representations */
    int nmo;                         /* no. of molecular orbitals */
    int nso;                         /* no. of symmetry orbitals */
    int nactive;                     /* no. of active orbitals */
    int *orbspi;                     /* no. of MOs per irrep */
    int *clsdpi;                     /* no. of closed-shells per irrep excl. frdocc */
    int *openpi;                     /* no. of open-shells per irrep */
    int *uoccpi;                     /* no. of unoccupied orbitals per irrep excl. fruocc */
    int *frdocc;                     /* no. of frozen core orbitals per irrep */
    int *fruocc;                     /* no. of frozen unoccupied orbitals per irrep */
    std::vector<std::string> labels; /* irrep labels */
    int nfzc;                        /* total no. of frozen core orbitals */
    int nfzv;                        /* total no. of frozen virtual orbitals */
    int nclsd;                       /* total no. of closd shells excl. frdocc */
    int nopen;                       /* total no. of open shells  */
    int nuocc;                       /* total no. of unoccupied shells excl. fruocc */
    int *occ_sym;                    /* active occupied index symmetry */
    int *aocc_sym;                   /* alpha active occupied index symmetry */
    int *bocc_sym;                   /* beta active occupied index symmetry */
    int *vir_sym;                    /* active virtual index symmetry */
    int *avir_sym;                   /* alpha active virtual index symmetry */
    int *bvir_sym;                   /* beta active virtual index symmetry */
    int sym;                         /* symmetry of converged CCSD state */
    int *occpi;                      /* no. of active occ. orbs. (incl. open) per irrep */
    int *aoccpi;                     /* no. of alpha active occ. orbs. (incl. open) per irrep */
    int *boccpi;                     /* no. of beta active occ. orbs. (incl. open) per irrep */
    int *virtpi;                     /* no. of active virt. orbs. (incl. open) per irrep */
    int *avirtpi;                    /* no. of alpha active virt. orbs. (incl. open) per irrep */
    int *bvirtpi;                    /* no. of beta active virt. orbs. (incl. open) per irrep */
    int *occ_off;                    /* occupied orbital offsets within each irrep */
    int *aocc_off;                   /* alpha occupied orbital offsets within each irrep */
    int *bocc_off;                   /* beta occupied orbital offsets within each irrep */
    int *vir_off;                    /* virtual orbital offsets within each irrep */
    int *avir_off;                   /* alpha virtual orbital offsets within each irrep */
    int *bvir_off;                   /* beta virtual orbital offsets within each irrep */
    int *cc_occ;                     /* QT->CC active occupied reordering array */
    int *cc_aocc;                    /* QT->CC alpha active occupied reordering array */
    int *cc_bocc;                    /* QT->CC beta active occupied reordering array */
    int *cc_vir;                     /* QT->CC active virtiual reordering array */
    int *cc_avir;                    /* QT->CC alpha active virtiual reordering array */
    int *cc_bvir;                    /* QT->CC beta active virtiual reordering array */
    int *qt_occ;                     /* CC->QT active occupied reordering array */
    int *qt_aocc;                    /* CC->QT alpha active occupied reordering array */
    int *qt_bocc;                    /* CC->QT beta active occupied reordering array */
    int *qt_vir;                     /* CC->QT active virtiual reordering array */
    int *qt_avir;                    /* CC->QT alpha active virtiual reordering array */
    int *qt_bvir;                    /* CC->QT beta active virtiual reordering array */
    double enuc;                     /* Nuclear repulsion energy */
    double escf;                     /* SCF energy from wfn */
    double eref;                     /* Reference energy */
    double ecc;                      /* CC energy (CC2, CCSD, or CC3) from ccenergy */
    double et;                       /* (T) energy from cctriples */
    double **opdm;                   /* Onepdm in the full (fzc+clsd+socc+uocc) space */
    double **opdm_a;                 /* Alpha Onepdm in the full (fzc+clsd+socc+uocc) space */
    double **opdm_b;                 /* Beta Onepdm in the full (fzc+clsd+socc+uocc) space */
    double **I;                      /* Lagrangian matrix in the full space */
    double **I_a;                    /* Alpha Lagrangian matrix in the full space */
    double **I_b;                    /* Beta Lagrangian matrix in the full space */
    double **ltd;                    /* <0|O|n> Left transition density */
    double **ltd_a;                  /* <0|O|n> Left transition alpha density */
    double **ltd_b;                  /* <0|O|n> Left transition beta density */
    double **rtd;                    /* <n|O|0> Right transition density */
    double **rtd_a;                  /* <n|O|0> Right transition alpha density */
    double **rtd_b;                  /* <n|O|0> Right transition beta density */
    int *pitzer2qt;                  /* Pitzer to QT re-ordering array */
    int *qt2pitzer;                  /* QT to Pitzer re-ordering array */
    double **scf_qt;                 /* SCF orbitals (QT ordering of MOs) */
    double ***L;
    double ***nabla;
    double ***dip;
};

}  // namespace ccdensity
}  // namespace psi
