sc::PsiWavefunction(3) MPQC sc::PsiWavefunction(3)NAME
sc::PsiWavefunction - PsiWavefunction is an abstract base for all Psi
wave functions.
SYNOPSIS
#include <psiwfn.h>
Inherits sc::Wavefunction.
Inherited by sc::PsiCCSD, sc::PsiCCSD_T, and sc::PsiSCF.
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_
Additional Inherited Members
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
sc::PsiWavefunction::PsiWavefunction (const Ref< KeyVal > &)
The KeyVal constructor.
psienv
Specifies a PsiExEnv object. There is no default.
memory
This integer specifies the amount of memory (in bytes) for Psi to
use. The default is 2000000.
debug
This integer can be used to produce output for debugging. The
default is 0.
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::MolecularEnergy.
Reimplemented in sc::PsiCCSD_T, sc::PsiCCSD, and sc::PsiSCF.
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::PsiUHF, sc::PsiHSOSHF, and sc::PsiCLHF.
Author
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Version 2.3.1 Fri Feb 19 2016 sc::PsiWavefunction(3)
