#include <psiwfn.h>
Inheritance diagram for sc::PsiUHF:
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. |
|
Writes out Psi input file entries specific to this PsiWavefunction. The input file is assumed to have been opened. Reimplemented from sc::PsiWavefunction.
|