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