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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