NAME

sc::PsiWavefunction - PsiWavefunction is an abstract base for all Psi wave functions.

SYNOPSIS

#include <psiwfn.h>

Inherits sc::Wavefunction.

Inherited by sc::PsiCCSD, sc::PsiCCSD_T, and sc::PsiSCF.

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. RefSymmSCMatrix density ()
Returns the SO density. int nelectron ()
Returns the number of electrons. Ref< PsiExEnv > get_psi_exenv () const
Return an associated PsiExEnv object. Ref< PsiInput > get_psi_input () const
Return an associated PsiInput object.

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.

Protected Attributes

int nirrep_
int * docc_
int * socc_
int * frozen_docc_
int * frozen_uocc_
int multp_
int charge_
char * memory_

Additional Inherited Members

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.

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 2000000.
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.

RefSymmSCMatrix sc::PsiWavefunction::density () [virtual]

Returns the SO density.

Implements sc::Wavefunction.

int sc::PsiWavefunction::nelectron () [virtual]

Returns the number of electrons.

Implements sc::Wavefunction.

void sc::PsiWavefunction::print (std::ostream & = ExEnv::out0()) const [virtual]

Print information about the object.

Reimplemented from sc::MolecularEnergy.

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::MolecularEnergy.

Reimplemented in sc::PsiSCF, sc::PsiCCSD, and sc::PsiCCSD_T.

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::PsiCLHF, sc::PsiHSOSHF, and sc::PsiUHF.

virtual void sc::PsiWavefunction::write_input (int conv) [protected], [pure virtual]

Prepares a complete Psi input file. The input file is assumed to have been opened.

Implemented in sc::PsiCLHF, sc::PsiHSOSHF, sc::PsiUHF, sc::PsiCCSD, and sc::PsiCCSD_T.

Author

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