sc::PsiWavefunction Class Reference
PsiWavefunction is an abstract base for all Psi wave functions. More...
#include <psiwfn.h>
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_ |
Detailed Description
PsiWavefunction is an abstract base for all Psi wave functions.
Its KeyVal constructor is invoked by all KeyVal constructors of concrete implementations of PsiWavefunction.
Constructor & Destructor Documentation
Member Function Documentation
| 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.
| 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.
The documentation for this class was generated from the following file: