qc_fnc.h

//
// qc_fnc.h
//
// Copyright (C) 2012 Edward Valeev
//
// Author: Edward Valeev <evaleev@vt.edu>
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit 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 Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
 
#ifdef __GNUG__
#pragma interface
#endif
 
// wraps most interesting MPQC classes for use via simple function/subroutine calls
// since this is meant to be used from low-level languages (C, F*) no namespaces, and C-linkage
 
#ifndef _mpqc_src_lib_extern_qc_qcfnc_h
#define _mpqc_src_lib_extern_qc_qcfnc_h
 
#if __cplusplus
extern "C" {
#endif
 
void init_molecule_(int natoms, const double* Z, const double* xyz, int use_symmetry);
void init_molecule_xyz_(const char* fname, int use_symmetry, int fname_nchar);
 
void init_basis_set_(const char* basis_name, int basis_name_nchar);
 
void init_basis_set_g94_(const char* fname, int fname_nchar);
 
int basis_set_nbasis_();
 
int basis_set_nshell_();
 
int basis_set_max_nfunction_in_shell_();
 
int* basis_set_shell_to_nfunction_();
 
void basis_set_shell_to_nfunction_subrt_(int* s2nf);
 
int* basis_set_shell_to_function_();
 
void basis_set_shell_to_function_subrt_(int* s2f);
 
int* basis_set_shell_to_center_();
 
void basis_set_shell_to_center_subrt_(int* s2c);
 
void init_integrals_();
void done_integrals_();
 
void init_overlap_integrals_();
const double* overlap_integrals_buffer_();
void set_overlap_integrals_buffer_(double* buf);
void compute_overlap_shell_(int bra, int ket);
void done_overlap_integrals_();
 
void init_hcore_integrals_();
const double* hcore_integrals_buffer_();
void set_hcore_integrals_buffer_(double* buf);
void compute_hcore_shell_(int bra, int ket);
void done_hcore_integrals_();
 
void init_twoecoulomb_integrals_();
const double* twoecoulomb_integrals_buffer_();
void set_twoecoulomb_integrals_buffer_(double* buf);
void compute_twoecoulomb_shell_(int bra1, int ket1, int bra2, int ket2);
void done_twoecoulomb_integrals_();
 
#if __cplusplus
}; // end of extern "C"
#endif
 
#endif // end of header guard
 
 
// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End: