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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 Methods   PsiWavefunction (const Ref< KeyVal > &)   The KeyVal constructor. More...   PsiWavefunction (StateIn &)   ~PsiWavefunction () 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. More... virtual void  write_basic_input (int conv)   Writes out Psi input file entries specific to this PsiWavefunction. More... void  compute ()   Recompute at least the results that have compute true and are not already computed. More... 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 Methods 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 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::Wavefunction. Reimplemented in 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::PsiCLHF. The documentation for this class was generated from the following file: psiwfn.h