sc::PsiHSOSHF - PsiHSOSHF is a concrete implementation of Psi ROHF wave function.
Contents
Detailed Description
PsiHSOSHF is a concrete implementation of Psi ROHF wave function.
Member Function Documentation
voidsc::PsiHSOSHF::write_basic_input(intconv)[virtual]
Writes out Psi input file entries specific to this PsiWavefunction. The input file is assumed to have
been opened.
Reimplemented from sc::PsiWavefunction.
Name
sc::PsiHSOSHF - PsiHSOSHF is a concrete implementation of Psi ROHF wave function.
Synopsis
#include <psiwfn.h>
Inherits sc::PsiSCF.
PublicMemberFunctionsPsiHSOSHF (const Ref< KeyVal > &)
PsiHSOSHF (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.
ProtectedMemberFunctions
void write_input (int conv)
Prepares a complete Psi input file. The input file is assumed to have been opened.
AdditionalInheritedMembers