PsiWavefunction is an abstract base for all Psi wave functions. More...

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

Inheritance diagram for sc::PsiWavefunction:

Public Member Functions
	PsiWavefunction (const Ref< KeyVal > &)
	The KeyVal constructor.
	PsiWavefunction (StateIn &)
void	save_data_state (StateOut &)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
virtual void	write_basic_input (int conv)
	Writes out Psi input file entries specific to this PsiWavefunction.
void	compute ()
	Recompute at least the results that have compute true and are not already computed.
void	print (std::ostream &o=ExEnv::out0()) const
	Print information about the object.
int	nirrep () const
virtual RefSymmSCMatrix	density ()
	Returns the SO density.
virtual RefSymmSCMatrix	mo_density (SpinCase1 spin=AnySpinCase1)=0
	Returns the MO basis density (blocked by symmetry)
Ref< PsiExEnv >	exenv () const
	Return an associated PsiExEnv object.
Ref< PsiInput >	get_psi_input () const
	Return an associated PsiInput object.
std::vector< std::pair < unsigned int, unsigned int > >	shell_map ()
	Returns a map from shells in Psi3 basis to std::pair<shell,contraction> in MPQC basis (note that Psi3 does not handle general contractions)
std::vector< unsigned int >	ao_map ()
	Returns a map from AO in Psi3 basis to AO in MPQC basis.
double	nuclear_repulsion_energy ()
	return Psi3 nuclear repulsion energy
void	obsolete ()
	Marks all results as being out of date.
void	symmetry_changed ()
	Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
Static Public Member Functions
static Integral::CartesianOrdering	cartesian_ordering ()
	returns the Psi3 convention for the ordering of the cartesian functions
Protected Member Functions
virtual void	write_input (int conv)=0
	Prepares a complete Psi input file. The input file is assumed to have been opened.
std::vector< unsigned int >	read_occ (const Ref< KeyVal > &keyval, const char *name, size_t nirrep)
int	debug () const
	return the debug level
Protected Attributes
Ref< PsiWavefunction >	prerequisite_
int	nirrep_
size_t	memory_
char *	memory_str_
bool	compute_1rdm_

Detailed Description

PsiWavefunction is an abstract base for all Psi wave functions.

Its KeyVal constructor is invoked by all KeyVal constructors of concrete implementations of PsiWavefunction.

Constructor & Destructor Documentation

sc::PsiWavefunction::PsiWavefunction ( const Ref< KeyVal > & )

The KeyVal constructor.

prerequisite

Specifies a PsiWavefunction object whose compute() function will be called before calling compute() function of this object. This may be necessary to create a necessary "state" for computing this object (e.g. produce a set of orbitals, etc.). If this object exists, then the state of Psi will be maximally preserved, e.g. "input" will not be run, etc. The default is a null object.

psienv

Specifies a PsiExEnv object. There is no default.

memory

This integer specifies the amount of memory (in bytes) for Psi to use. The default is 32000000.

debug

This integer can be used to produce output for debugging. The default is 0.

Member Function Documentation

void sc::PsiWavefunction::compute ( ) [virtual]

Recompute at least the results that have compute true and are not already computed.

This should only be called by Result's members.

Implements sc::Compute.

Reimplemented in sc::PsiCorrWavefunction, sc::PsiRASSCF, sc::PsiCC3_PT2R12, sc::PsiCCSD_PT2R12T, sc::PsiCCSD_PT2R12, and sc::PsiRASCI.

void sc::PsiWavefunction::obsolete ( ) [virtual]

Marks all results as being out of date.

Any subsequent access to results will cause Compute::compute() to be called.

Reimplemented from sc::Wavefunction.

Reimplemented in sc::PsiSCF, sc::PsiCorrWavefunction, sc::PsiCC, and sc::PsiCC_PT2R12.

void sc::PsiWavefunction::save_data_state ( StateOut & ) [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

This must be implemented by the derived class if the class has data.

Reimplemented from sc::Wavefunction.

Reimplemented in sc::PsiCorrWavefunction_PT2R12, sc::PsiSCF, sc::PsiCorrWavefunction, sc::PsiCC3, sc::PsiRASSCF, sc::PsiCC2, sc::PsiCCSD_T, sc::PsiCCSD, sc::PsiCC3_PT2R12, sc::PsiCCSD_PT2R12T, sc::PsiCC, sc::PsiCCSD_PT2R12, sc::PsiCC_PT2R12, and sc::PsiRASCI.

void sc::PsiWavefunction::symmetry_changed ( ) [virtual]

Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.

Reimplemented from sc::Wavefunction.

Reimplemented in sc::PsiSCF, and sc::PsiCorrWavefunction.

virtual void sc::PsiWavefunction::write_basic_input ( int conv ) [virtual]

Writes out Psi input file entries specific to this PsiWavefunction.

The input file is assumed to have been opened.

Reimplemented in sc::PsiUHF, sc::PsiHSOSHF, sc::PsiCLHF, and sc::PsiCC_PT2R12.

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

src/lib/chemistry/qc/psi/psiwfn.h

Public Member Functions

Static Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation