/*
 *@BEGIN LICENSE
 *
 * PSI4: an ab initio quantum chemistry software package
 *
 * This program is free software; you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation; either version 2 of the License, or
 * (at your option) any later version.
 *
 * This program 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 General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License along
 * with this program; if not, write to the Free Software Foundation, Inc.,
 * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
 *
 *@END LICENSE
 */

/*! \file
    \ingroup CCLAMBDA
    \brief Enter brief description of file here 
*/

namespace psi { namespace cclambda {

struct MOInfo {
  int nirreps;        /* no. of irreducible representations */
  int nmo;            /* no. of molecular orbitals */
  int nso;
  int nao;
  int iopen;          /* 0=closed shell; >0=open shell */
  int phase;          /* Boolean for consistency of orbital phases */
  int *sopi;          /* no. of SOs per irrep */
  int *sosym;         /* SO symmetry (Pitzer) */
  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 */
  int nvirt;          /* total no. of (active) virtual orbitals */
  char **labels;      /* irrep labels */
  int *occpi;         /* no. of occupied orbs. (incl. open) per irrep */
  int *aoccpi;        /* no. of alpha occupied orbs. (incl. open) per irrep */
  int *boccpi;        /* no. of beta occupied orbs. (incl. open) per irrep */
  int *virtpi;        /* no. of virtual orbs. (incl. open) per irrep */
  int *avirtpi;       /* no. of alpha virtual orbs. (incl. open) per irrep */
  int *bvirtpi;       /* no. of beta virtual orbs. (incl. open) per irrep */
  int *occ_sym;       /* relative occupied index symmetry */
  int *aocc_sym;      /* relative alpha occupied index symmetry */
  int *bocc_sym;      /* relative beta occupied index symmetry */
  int *vir_sym;       /* relative virtual index symmetry */
  int *avir_sym;      /* relative alpha virtual index symmetry */
  int *bvir_sym;      /* relative beta virtual index symmetry */
  int *occ_off;       /* occupied orbital offsets within each irrep */
  int *aocc_off;      /* occupied alpha orbital offsets within each irrep */
  int *bocc_off;      /* occupied beta orbital offsets within each irrep */
  int *vir_off;       /* virtual orbital offsets within each irrep */
  int *avir_off;      /* virtual alpha orbital offsets within each irrep */
  int *bvir_off;      /* virtual beta orbital offsets within each irrep */
  int iter;           /* Current lambda iteration */
  int sym; /* symmetry of converged CCSD state */
  double conv;        /* Current convergence level */
  double enuc;        /* Nuclear repulsion energy */
  double escf;        /* SCF energy from chkpt */
  double eref;        /* Reference energy (file100) */
  double ecc;         /* CC energy from ccenergy */
  double lcc;         /* Current lambda pseudoenergy */
  double ***C;        /* virtual orbital transformation matr5ix (for AO-basis B terms) */
  double ***Ca;       /* UHF alpha virtual orbital transformation matr5ix (for AO-basis B terms) */
  double ***Cb;       /* UHF beta virtual orbital transformation matr5ix (for AO-basis B terms) */
};

}} // namespace psi::cclambda
