GSP
Quick Navigator

Search Site

Unix VPS
A - Starter
B - Basic
C - Preferred
D - Commercial
MPS - Dedicated
Previous VPSs
* Sign Up! *

Support
Contact Us
Online Help
Handbooks
Domain Status
Man Pages

FAQ
Virtual Servers
Pricing
Billing
Technical

Network
Facilities
Connectivity
Topology Map

Miscellaneous
Server Agreement
Year 2038
Credits
 

USA Flag

 

 

Man Pages


Manual Reference Pages  -  SC_PSIWAVEFUNCTION (3)

NAME

sc::PsiWavefunction - PsiWavefunction is an abstract base for all Psi wave functions.

CONTENTS

Synopsis

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.

Search for    or go to Top of page |  Section 3 |  Main Index


Version 2.3.1 SC::PSIWAVEFUNCTION (3) Sun Apr 3 2016

Powered by GSP Visit the GSP FreeBSD Man Page Interface.
Output converted with manServer 1.07.