#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. More...

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

void	unmanage ()
	Turn off the reference counting mechanism for this object. More...

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