#include <psiwfn.h>
Inheritance diagram for sc::PsiWavefunction
Public Methods | |
PsiWavefunction (const Ref< KeyVal > &) | |
The KeyVal constructor. More... | |
PsiWavefunction (StateIn &) | |
~PsiWavefunction () | |
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. More... | |
virtual void | write_basic_input (int conv) |
Writes out Psi input file entries specific to this PsiWavefunction. More... | |
void | compute () |
Recompute at least the results that have compute true and are not already computed. More... | |
void | print (std::ostream &o=ExEnv::out0()) const |
Print information about the object. | |
RefSymmSCMatrix | density () |
Returns the SO density. | |
int | nelectron () |
Returns the number of electrons. | |
Ref<PsiExEnv> | get_psi_exenv () const |
Return an associated PsiExEnv object. | |
Ref<PsiInput> | get_psi_input () const |
Return an associated PsiInput object. | |
Protected Methods | |
virtual void | write_input (int conv)=0 |
Prepares a complete Psi input file. The input file is assumed to have been opened. | |
Protected Attributes | |
int | nirrep_ |
int* | docc_ |
int* | socc_ |
int* | frozen_docc_ |
int* | frozen_uocc_ |
int | multp_ |
int | charge_ |
char* | memory_ |
Its KeyVal constructor is invoked by all KeyVal constructors of concrete implementations of PsiWavefunction.
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The KeyVal constructor.
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Recompute at least the results that have compute true and are not already computed. This should only be called by Result's members. Reimplemented from sc::Compute. |
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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::Wavefunction. Reimplemented in sc::PsiSCF, sc::PsiCCSD, and sc::PsiCCSD_T. |
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Writes out Psi input file entries specific to this PsiWavefunction. The input file is assumed to have been opened. Reimplemented in sc::PsiCLHF, sc::PsiHSOSHF, and sc::PsiUHF. |