fortran.h

/*
 *@BEGIN LICENSE
 *
 * v2RDM-CASSCF, a plugin to:
 *
 * Psi4: an open-source 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.
 *
 * Copyright (c) 2014, The Florida State University. All rights reserved.
 * 
 *@END LICENSE
 *
 */

#ifndef FORTRAN_H
#define FORTRAN_H

/**
 * wrappers to Greg's Fortran functions
 */

#ifndef FC_SYMBOL
#define FC_SYMBOL 2
#endif

#if   FC_SYMBOL==1
#define F77NAME(x) x
#elif FC_SYMBOL==2
#define F77NAME(x) x##_
#endif

// for greg
extern "C" {
    void F77NAME(focas_interface)(double*jacobi_transformation_matrix,
                                   double*oei_full_sym_,
                                   int &oei_full_sym_dim,
                                   double*tei_full_sym_,
                                   long int &tei_full_sym_dim,
                                   double*d1_full_sym,
                                   int &d1_full_sym_dim,
                                   double*d2_full_sym,
                                   int &d2_full_sym_dim,
                                   int *symmetry_energy_order,
//gg -- added pointer to frzcpi_ to argument list
                                   //int *frzcpi_,
                                   int &nfrzc,
                                   int &amo_,
                                   int &nfrzv,
                                   int &nirrep_,
                                   double*jacobi_data,
                                   char*jacobi_file,
                                   double*X_);
};
inline void OrbOpt(double*jacobi_transformation_matrix,
                   double*oei_full_sym_,
                   int &oei_full_sym_dim,
                   double*tei_full_sym_,
                   long int &tei_full_sym_dim,
                   double*d1_full_sym,
                   int &d1_full_sym_dim,
                   double*d2_full_sym,
                   int &d2_full_sym_dim,
                   int *symmetry_energy_order,
//gg -- added pointer to frzcpi_ to argument list
                   //int *frzcpi_,
                   int &nfrzc,
                   int &amo_,
                   int &nfrzv,
                   int &nirrep_,
                   double*jacobi_data,
//gg -- added frzcpi_ to argument list
                   char*jacobi_file,
                   double*X_){
    //F77NAME(focas_interface)(jacobi_transformation_matrix,oei_full_sym_,oei_full_sym_dim,tei_full_sym_,tei_full_sym_dim,d1_full_sym,d1_full_sym_dim,d2_full_sym,d2_full_sym_dim,symmetry_energy_order,frzcpi_,nfrzc,amo_,nfrzv,nirrep_,jacobi_data,jacobi_file);
    F77NAME(focas_interface)(jacobi_transformation_matrix,oei_full_sym_,oei_full_sym_dim,tei_full_sym_,tei_full_sym_dim,d1_full_sym,d1_full_sym_dim,d2_full_sym,d2_full_sym_dim,symmetry_energy_order,nfrzc,amo_,nfrzv,nirrep_,jacobi_data,jacobi_file,X_);
};

#endif