.TH "sc::PsiWavefunction" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::PsiWavefunction \- \fBPsiWavefunction\fP is an abstract base for all Psi wave functions\&.  

.SH SYNOPSIS
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.PP
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\fC#include <psiwfn\&.h>\fP
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Inherits \fBsc::Wavefunction\fP\&.
.PP
Inherited by \fBsc::PsiCCSD\fP, \fBsc::PsiCCSD_T\fP, and \fBsc::PsiSCF\fP\&.
.SS "Public Member Functions"

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.RI "\fBPsiWavefunction\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "The \fBKeyVal\fP constructor\&. "
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.RI "\fBPsiWavefunction\fP (\fBStateIn\fP &)"
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.RI "void \fBsave_data_state\fP (\fBStateOut\fP &)"
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.RI "Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. "
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.RI "virtual void \fBwrite_basic_input\fP (int conv)"
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.RI "Writes out Psi input file entries specific to this \fBPsiWavefunction\fP\&. "
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.RI "void \fBcompute\fP ()"
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.RI "Recompute at least the results that have compute true and are not already computed\&. "
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.RI "void \fBprint\fP (std::ostream &o=\fBExEnv::out0\fP()) const"
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.RI "Print information about the object\&. "
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.RI "\fBRefSymmSCMatrix\fP \fBdensity\fP ()"
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.RI "Returns the \fBSO\fP density\&. "
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.RI "int \fBnelectron\fP ()"
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.RI "Returns the number of electrons\&. "
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.RI "\fBRef\fP< \fBPsiExEnv\fP > \fBget_psi_exenv\fP () const"
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.RI "Return an associated \fBPsiExEnv\fP object\&. "
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.RI "\fBRef\fP< \fBPsiInput\fP > \fBget_psi_input\fP () const"
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.RI "Return an associated \fBPsiInput\fP object\&. "
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.SS "Protected Member Functions"

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.RI "virtual void \fBwrite_input\fP (int conv)=0"
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.RI "Prepares a complete Psi input file\&. The input file is assumed to have been opened\&. "
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.SS "Protected Attributes"

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.RI "int \fBnirrep_\fP"
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.RI "int * \fBdocc_\fP"
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.RI "int * \fBsocc_\fP"
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.RI "int * \fBfrozen_docc_\fP"
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.RI "int * \fBfrozen_uocc_\fP"
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.RI "int \fBmultp_\fP"
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.RI "int \fBcharge_\fP"
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.RI "char * \fBmemory_\fP"
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
\fBPsiWavefunction\fP is an abstract base for all Psi wave functions\&. 

Its \fBKeyVal\fP constructor is invoked by all \fBKeyVal\fP constructors of concrete implementations of \fBPsiWavefunction\fP\&. 
.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::PsiWavefunction::PsiWavefunction (const \fBRef\fP< \fBKeyVal\fP > &)"

.PP
The \fBKeyVal\fP constructor\&. 
.IP "\fB\fCpsienv\fP\fP" 1c
Specifies a \fBPsiExEnv\fP object\&. There is no default\&.
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.IP "\fB\fCmemory\fP\fP" 1c
This integer specifies the amount of memory (in bytes) for Psi to use\&. The default is 2000000\&.
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.IP "\fB\fCdebug\fP\fP" 1c
This integer can be used to produce output for debugging\&. The default is 0\&.
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.PP

.SH "Member Function Documentation"
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.SS "void sc::PsiWavefunction::compute ()\fC [virtual]\fP"

.PP
Recompute at least the results that have compute true and are not already computed\&. This should only be called by \fBResult\fP's members\&. 
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Implements \fBsc::Compute\fP\&.
.SS "void sc::PsiWavefunction::save_data_state (\fBStateOut\fP &)\fC [virtual]\fP"

.PP
Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. This must be implemented by the derived class if the class has data\&. 
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Reimplemented from \fBsc::MolecularEnergy\fP\&.
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Reimplemented in \fBsc::PsiCCSD_T\fP, \fBsc::PsiCCSD\fP, and \fBsc::PsiSCF\fP\&.
.SS "virtual void sc::PsiWavefunction::write_basic_input (int conv)\fC [virtual]\fP"

.PP
Writes out Psi input file entries specific to this \fBPsiWavefunction\fP\&. The input file is assumed to have been opened\&. 
.PP
Reimplemented in \fBsc::PsiUHF\fP, \fBsc::PsiHSOSHF\fP, and \fBsc::PsiCLHF\fP\&.

.SH "Author"
.PP 
Generated automatically by Doxygen for MPQC from the source code\&.