sc::PsiInput Class Reference

PsiInput is a Psi input file. More...

#include <chemistry/qc/psi/psiinput.h>

Inheritance diagram for sc::PsiInput:

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List of all members.

Public Member Functions
	PsiInput (const string &name)
void	open ()
void	close ()
void	print (std::ostream &o=ExEnv::out0())
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 *, bool)
void	write_keyword (const char *, int)
void	write_keyword (const char *, double)
template<typename T>
void	write_keyword_array (const char *, int, const std::vector< T > &)
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. All functions with angular momentum >= 1 must be Cartesian or all must be sph. harm.
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)

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Detailed Description

PsiInput is a Psi input file.

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The documentation for this class was generated from the following files:

• src/lib/chemistry/qc/psi/psiinput.h
• src/lib/chemistry/qc/psi/psiinput.timpl.h