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 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 Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Fri Feb 19 2016 sc::PsiUHF(3)[top]
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