|
Unix VPS
Support
FAQ
Network
Miscellaneous
|
| sc::PsiUHF(3) | MPQC | sc::PsiUHF(3) |
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.
Additional Inherited Members
Detailed Description
PsiUHF is a concrete implementation of Psi UHF wave function.Member Function Documentation
int sc::PsiUHF::gradient_implemented () const [inline], [virtual]
Reimplemented from sc::Function.PsiSCF::RefType sc::PsiUHF::reftype () const [inline], [virtual]
Returns the PsiSCF::RefType of this particular Psi SCF wave function.Implements sc::PsiSCF.
int sc::PsiUHF::spin_polarized () [inline], [virtual]
Return 1 if the alpha density is not equal to the beta density.Implements sc::Wavefunction.
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.
void sc::PsiUHF::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
Generated automatically by Doxygen for MPQC from the source code.| Tue Jun 7 2022 | Version 2.3.1 |
Visit the GSP FreeBSD Man Page Interface.
Output converted with ManDoc.