table of contents
sc::PsiHSOSHF(3) | MPQC | sc::PsiHSOSHF(3) |
NAME¶
sc::PsiHSOSHF - PsiHSOSHF is a concrete implementation of Psi ROHF wave function.
SYNOPSIS¶
#include <psiwfn.h>
Inherits sc::PsiSCF.
Public Member Functions¶
PsiHSOSHF (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.
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¶
PsiHSOSHF is a concrete implementation of Psi ROHF wave function.
Member Function Documentation¶
int sc::PsiHSOSHF::gradient_implemented () const [inline], [virtual]¶
Reimplemented from sc::Function.
PsiSCF::RefType sc::PsiHSOSHF::reftype () const [inline], [virtual]¶
Returns the PsiSCF::RefType of this particular Psi SCF wave function.
Implements sc::PsiSCF.
int sc::PsiHSOSHF::spin_polarized () [inline], [virtual]¶
Return 1 if the alpha density is not equal to the beta density.
Implements sc::Wavefunction.
void sc::PsiHSOSHF::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::PsiHSOSHF::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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Fri Dec 2 2022 | Version 2.3.1 |