sc::PsiCCSD
PsiCCSD is a concrete implementation of Psi CCSD wave function.
- Provided by: libsc-doc (Version: 2.3.1-21)
- Source: mpqc
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SYNOPSIS
#include <psiwfn.h>
Inherits sc::PsiWavefunction.
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.
Author
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