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sc::PsiCCSD(3) MPQC sc::PsiCCSD(3)

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

#include <psiwfn.h>

Inherits sc::PsiWavefunction.


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


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

PsiCCSD is a concrete implementation of Psi CCSD wave function.

Reimplemented from sc::Function.

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.

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

Implements sc::Wavefunction.

Prepares a complete Psi input file. The input file is assumed to have been opened.

Implements sc::PsiWavefunction.

Generated automatically by Doxygen for MPQC from the source code.
Tue Jun 7 2022 Version 2.3.1

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