#include <psiwfn.h>
Inheritance diagram for sc::PsiWavefunction:
Public Member Functions | |
PsiWavefunction (const Ref< KeyVal > &) | |
The KeyVal constructor. | |
PsiWavefunction (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. | |
virtual void | write_basic_input (int conv) |
Writes out Psi input file entries specific to this PsiWavefunction. | |
void | compute () |
Recompute at least the results that have compute true and are not already computed. | |
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 Member Functions | |
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.
void sc::PsiWavefunction::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::Wavefunction.
Reimplemented in sc::PsiSCF, sc::PsiCCSD, and sc::PsiCCSD_T.
virtual void sc::PsiWavefunction::write_basic_input | ( | int | conv | ) | [virtual] |
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.
void sc::PsiWavefunction::compute | ( | ) | [virtual] |
Recompute at least the results that have compute true and are not already computed.
This should only be called by Result's members.
Implements sc::Compute.