sc::PsiCCSD_T

NAME

sc::PsiCCSD_T - PsiCCSD_T is a concrete implementation of Psi CCSD(T) wave function.

SYNOPSIS

#include <psiwfn.h>

Inherits sc::PsiWavefunction.

Public Member Functions

PsiCCSD_T (const Ref< KeyVal > &)
PsiCCSD_T (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.

Additional Inherited Members

Detailed Description

PsiCCSD_T is a concrete implementation of Psi CCSD(T) wave function.

Member Function Documentation

int sc::PsiCCSD_T::gradient_implemented () const [virtual]

Reimplemented from sc::Function.

void sc::PsiCCSD_T::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.

int sc::PsiCCSD_T::spin_polarized () [inline], [virtual]

Return 1 if the alpha density is not equal to the beta density.

Implements sc::Wavefunction.

void sc::PsiCCSD_T::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

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