psiinput.h
/*
** PSI Input Class
**
** This helper class will set up input decks for the PSI suite of
** ab initio quantum chemistry programs.
**
** David Sherrill & Justin Fermann
** Center for Computational Quantum Chemistry, University of Georgia
**
*/
#ifdef __GNUG__
#pragma interface
#endif
#ifndef _chemistry_qc_psi_input_h
#define _chemistry_qc_psi_input_h
using namespace std;
#include <fstream>
#include <string>
#include<util/ref/ref.h>
#include<chemistry/molecule/molecule.h>
#include<chemistry/qc/basis/basis.h>
namespace sc {
class PsiExEnv;
class CorrelationTable;
class PsiInput: public RefCount {
string filename_;
std::ofstream file_;
int indentation_;
// No default constructor
PsiInput() {};
public:
PsiInput(const string& name);
~PsiInput();
void open();
void close();
void print(std::ostream&);
void begin_section(const char * s);
void end_section();
void write_indent();
void incindent(int);
void decindent(int);
void write_comment(const char *);
void write_keyword(const char *, const char *);
void write_keyword(const char *, int);
void write_keyword(const char *, double);
void write_keyword_array(const char *, int, int *);
void write_keyword_array(const char *, int, double *);
void write_string(const char *);
void write_key_wq(const char *, const char *);
void write_basis(const Ref<GaussianBasisSet>&);
void write_basis_sets(const Ref<GaussianBasisSet>&);
void write_geom(const Ref<Molecule>&);
void write_defaults(const Ref<PsiExEnv>&, const char *dertype);
};
}
#endif