sc::PsiCCSD Class Reference

PsiCCSD is a concrete implementation of Psi CCSD wave function. More...

#include <psiwfn.h>

Inheritance diagram for sc::PsiCCSD:

sc::PsiWavefunction sc::Wavefunction sc::MolecularEnergy sc::Function sc::SavableState sc::Compute sc::DescribedClass sc::RefCount sc::Identity List of all members.

Public Member Functions

 PsiCCSD (const Ref< KeyVal > &)
 PsiCCSD (StateIn &)
void save_data_state (StateOut &)
 Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
int spin_polarized ()
 Return 1 if the alpha density is not equal to the beta density.
int gradient_implemented () const

Protected Member Functions

void write_input (int conv)
 Prepares a complete Psi input file. The input file is assumed to have been opened.

Detailed Description

PsiCCSD is a concrete implementation of Psi CCSD wave function.


Member Function Documentation

void sc::PsiCCSD::save_data_state ( StateOut  )  [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

This must be implemented by the derived class if the class has data.

Reimplemented from sc::PsiWavefunction.


The documentation for this class was generated from the following file:
Generated at Mon Dec 3 23:23:54 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.