sc_PsiCCSD_T3
Psiccsd_t is a concrete implementation of psi ccsd(t) wave function.
Usage
Inherits sc::PsiWavefunction.
Public Member Functions
PsiCCSD_T (const
Ref<
KeyVal
>
&)
PsiCCSD_T (StateIn
&)
void save_data_state
(StateOut
&)
Protected Member Functions
void write_input
(int
conv)
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.
History
- Debian 12 (Bookworm): the text shown here
- Debian 11 (Bullseye)
- Debian 6.0 (Squeeze)
- Debian 5.0 (Lenny)
- Debian 4.0 (Etch)
- Debian 3.1 (Sarge)