psiinput.h
00001 /*
00002 ** PSI Input Class
00003 **
00004 ** This helper class will set up input decks for the PSI suite of
00005 ** ab initio quantum chemistry programs.
00006 **
00007 ** David Sherrill & Justin Fermann
00008 ** Center for Computational Quantum Chemistry, University of Georgia
00009 **
00010 */
00011
00012 #ifdef __GNUG__
00013 #pragma interface
00014 #endif
00015
00016 #ifndef _chemistry_qc_psi_input_h
00017 #define _chemistry_qc_psi_input_h
00018
00019 using namespace std;
00020
00021 #include <fstream>
00022 #include <string>
00023 #include<util/ref/ref.h>
00024 #include<chemistry/molecule/molecule.h>
00025 #include<chemistry/qc/basis/basis.h>
00026
00027 namespace sc {
00028
00029 class PsiExEnv;
00030 class CorrelationTable;
00031
00034
00035 class PsiInput: public RefCount {
00036
00037 string filename_;
00038 std::ofstream file_;
00039
00040 int indentation_;
00041
00042 // No default constructor
00043 PsiInput() {};
00044
00045 public:
00046 PsiInput(const string& name);
00047 ~PsiInput();
00048 void open();
00049 void close();
00050 void print(std::ostream&);
00051
00052 void begin_section(const char * s);
00053 void end_section();
00054 void write_indent();
00055 void incindent(int);
00056 void decindent(int);
00057 void write_comment(const char *);
00058 void write_keyword(const char *, const char *);
00059 void write_keyword(const char *, int);
00060 void write_keyword(const char *, double);
00061 void write_keyword_array(const char *, int, int *);
00062 void write_keyword_array(const char *, int, double *);
00063 void write_string(const char *);
00064 void write_key_wq(const char *, const char *);
00065
00067 void write_basis(const Ref<GaussianBasisSet>&);
00069 void write_basis_sets(const Ref<GaussianBasisSet>&);
00070 void write_geom(const Ref<Molecule>&);
00071
00072 void write_defaults(const Ref<PsiExEnv>&, const char *dertype);
00073 };
00074
00075 }
00076
00077 #endif
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