sc::PsiWavefunction Class Reference

PsiWavefunction is an abstract base for all Psi wave functions. More...

#include <psiwfn.h>

Inheritance diagram for sc::PsiWavefunction:

[legend]Collaboration diagram for sc::PsiWavefunction:

[legend]List of all members.

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_

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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.

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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.

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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.

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The documentation for this class was generated from the following file:

• psiwfn.h

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