sc_PsiCCSD man page

sc::PsiCCSD — PsiCCSD is a concrete implementation of Psi CCSD wave function.

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.

Additional Inherited Members

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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Info

Fri May 6 2016 Version 2.3.1 MPQC