| 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.
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| Fri Dec 2 2022 | Version 2.3.1 |