sc_PsiCLHF3
Psiclhf is a concrete implementation of psi rhf wave function.
Usage
#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.
Additional Inherited Members
Detailed Description
PsiCLHF is a concrete implementation of Psi RHF wave function.
Member Function Documentation
int sc::PsiCLHF::gradient_implemented () const [inline], [virtual]
Reimplemented from sc::Function.
PsiSCF::RefType sc::PsiCLHF::reftype () const [inline], [virtual]
Returns the PsiSCF::RefType of this particular Psi SCF wave function.
Implements sc::PsiSCF.
int sc::PsiCLHF::spin_polarized () [inline], [virtual]
Return 1 if the alpha density is not equal to the beta density.
Implements sc::Wavefunction.
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.
void sc::PsiCLHF::write_input (int conv) [protected], [virtual]
Prepares a complete Psi input file. The input file is assumed to have been opened.
Implements sc::PsiWavefunction.
Releases
6 releases since Debian 3.1 (Sarge); the text changed 5 times.