Provided by: libsc-doc_2.3.1-22_all
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
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.
Author
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