Public Methods |
| 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 > &) |
| Construct the "basis" keyword for input.
|
void | write_basis_sets (const Ref< GaussianBasisSet > &) |
| Write basis sets explicitly.
|
void | write_geom (const Ref< Molecule > &) |
void | write_defaults (const Ref< PsiExEnv > &, const char *dertype) |