table of contents
sc::PsiCCSD_T(3) | MPQC | sc::PsiCCSD_T(3) |
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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Fri Dec 2 2022 | Version 2.3.1 |