sc::PsiUHF

NAME

sc::PsiUHF - PsiUHF is a concrete implementation of Psi UHF wave function.

SYNOPSIS

#include <psiwfn.h>

Inherits sc::PsiSCF.

Public Member Functions

PsiUHF (const Ref< KeyVal > &)
PsiUHF (StateIn &)
void write_basic_input (int conv)
Writes out Psi input file entries specific to this PsiWavefunction.
int spin_polarized ()
Return 1 if the alpha density is not equal to the beta density.
int gradient_implemented () const
PsiSCF::RefType reftype () const
Returns the PsiSCF::RefType of this particular Psi SCF wave function.

Protected Member Functions

void write_input (int conv)
Prepares a complete Psi input file. The input file is assumed to have been opened.

Additional Inherited Members

Detailed Description

PsiUHF is a concrete implementation of Psi UHF wave function.

Member Function Documentation

int sc::PsiUHF::gradient_implemented () const [inline], [virtual]

Reimplemented from sc::Function.

PsiSCF::RefType sc::PsiUHF::reftype () const [inline], [virtual]

Returns the PsiSCF::RefType of this particular Psi SCF wave function.

Implements sc::PsiSCF.

int sc::PsiUHF::spin_polarized () [inline], [virtual]

Return 1 if the alpha density is not equal to the beta density.

Implements sc::Wavefunction.

void sc::PsiUHF::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 from sc::PsiWavefunction.

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

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

Implements sc::PsiWavefunction.

Author

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