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

Inheritance diagram for sc::PsiInput:

Public Member Functions
	PsiInput (const std::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 *, const std::string &)

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 *, 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_string (const std::string &)

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)

Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types.

int	lock_ptr () const
	Lock this object.

int	unlock_ptr () const
	Unlock this object.

void	use_locks (bool inVal)
	start and stop using locks on this object

refcount_t	nreference () const
	Return the reference count.

refcount_t	reference ()
	Increment the reference count and return the new count.

refcount_t	dereference ()
	Decrement the reference count and return the new count.

int	managed () const
	Return 1 if the object is managed. Otherwise return 0.

Additional Inherited Members
Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

Detailed Description

PsiInput is a Psi input file.

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

Public Member Functions

Additional Inherited Members

Detailed Description