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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
       Generated automatically by Doxygen for MPQC from	the source code.

Version	2.3.1			Mon Jul	3 2017		sc::PsiWavefunction(3)

NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

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