Public Methods |
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| PsiInput (const string &name) |
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| ~PsiInput () |
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void | open () |
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void | close () |
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void | print (std::ostream &) |
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void | begin_section (const char *s) |
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void | end_section () |
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void | write_indent () |
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void | incindent (int) |
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void | decindent (int) |
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void | write_comment (const char *) |
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void | write_keyword (const char *, const char *) |
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void | write_keyword (const char *, int) |
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void | write_keyword (const char *, double) |
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void | write_keyword_array (const char *, int, int *) |
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void | write_keyword_array (const char *, int, double *) |
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void | write_string (const char *) |
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void | write_key_wq (const char *, const char *) |
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void | write_basis (const Ref< GaussianBasisSet > &) |
| | Construct the "basis" keyword for input.
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void | write_basis_sets (const Ref< GaussianBasisSet > &) |
| | Write basis sets explicitly.
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void | write_geom (const Ref< Molecule > &) |
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void | write_defaults (const Ref< PsiExEnv > &, const char *dertype) |