sc_PsiCLHF (3) - Linux Manuals

NAME

sc::PsiCLHF -

PsiCLHF is a concrete implementation of Psi RHF wave function.

SYNOPSIS

#include <psiwfn.h>

Inherits sc::PsiSCF.

Public Member Functions

PsiCLHF (const Ref< KeyVal > &)

PsiCLHF (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

PsiCLHF is a concrete implementation of Psi RHF wave function.

Member Function Documentation

void sc::PsiCLHF::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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