man sc_PsiUHF (Fonctions bibliothèques) - PsiUHF is a concrete implementation of Psi UHF wave function.

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.

Detailed Description

PsiUHF is a concrete implementation of Psi UHF wave function.

Member Function Documentation

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.

Author

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