.TH "sc::CLSCF" 3 "Fri Dec 2 2022" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::CLSCF \- The \fBCLSCF\fP class is a base for classes implementing a self-consistent procedure for closed-shell molecules\&.  

.SH SYNOPSIS
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.PP
.PP
\fC#include <clscf\&.h>\fP
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Inherits \fBsc::SCF\fP\&.
.PP
Inherited by \fBsc::CLHF\fP, and \fBsc::CLKS\fP\&.
.SS "Public Member Functions"

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.RI "\fBCLSCF\fP (\fBStateIn\fP &)"
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.RI "\fBCLSCF\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "The \fBKeyVal\fP constructor: "
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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 "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 "double \fBoccupation\fP (int irrep, int vectornum)"
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.RI "Returns the occupation\&. "
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.RI "int \fBn_fock_matrices\fP () const"
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.RI "\fBRefSymmSCMatrix\fP \fBfock\fP (int i)"
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.RI "Returns closed-shell Fock matrix in AO basis (excluding XC contribution in KS DFT)\&. "
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.RI "\fBRefSymmSCMatrix\fP \fBeffective_fock\fP ()"
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.RI "Returns closed-shell Fock matrix in MO basis (including XC contribution for KS DFT)\&. "
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.RI "\fBRefSymmSCMatrix\fP \fBdensity\fP ()"
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.RI "Returns the \fBSO\fP density\&. "
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.RI "void \fBsymmetry_changed\fP ()"
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.RI "Call this if you have changed the molecular symmetry of the molecule contained by this \fBMolecularEnergy\fP\&. "
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.RI "int \fBspin_polarized\fP ()"
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.RI "Return 1 if the alpha density is not equal to the beta density\&. "
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.SS "Protected Member Functions"

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.RI "void \fBset_occupations\fP (const \fBRefDiagSCMatrix\fP &evals)"
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.RI "void \fBinit_vector\fP ()"
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.RI "void \fBdone_vector\fP ()"
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.RI "void \fBreset_density\fP ()"
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.RI "double \fBnew_density\fP ()"
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.RI "double \fBscf_energy\fP ()"
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.RI "\fBRef\fP< \fBSCExtrapData\fP > \fBextrap_data\fP ()"
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.RI "void \fBinit_gradient\fP ()"
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.RI "void \fBdone_gradient\fP ()"
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.RI "\fBRefSymmSCMatrix\fP \fBlagrangian\fP ()"
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.RI "\fBRefSymmSCMatrix\fP \fBgradient_density\fP ()"
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.RI "void \fBinit_hessian\fP ()"
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.RI "void \fBdone_hessian\fP ()"
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.RI "void \fBtwo_body_deriv_hf\fP (double *grad, double exchange_fraction)"
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.SS "Protected Attributes"

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.RI "\fBRef\fP< \fBPointGroup\fP > \fBmost_recent_pg_\fP"
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.RI "int \fBuser_occupations_\fP"
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.RI "int \fBtndocc_\fP"
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.RI "int \fBnirrep_\fP"
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.RI "int * \fBinitial_ndocc_\fP"
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.RI "int * \fBndocc_\fP"
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.RI "\fBResultRefSymmSCMatrix\fP \fBcl_fock_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBcl_dens_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBcl_dens_diff_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBcl_gmat_\fP"
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
The \fBCLSCF\fP class is a base for classes implementing a self-consistent procedure for closed-shell molecules\&. 
.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::CLSCF::CLSCF (const \fBRef\fP< \fBKeyVal\fP > &)"

.PP
The \fBKeyVal\fP constructor: 
.IP "\fB\fCtotal_charge\fP\fP" 1c
This floating point number gives the total charge of the molecule\&. The default is 0\&.
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.IP "\fB\fCdocc\fP\fP" 1c
This vector of integers gives the total number of doubly occupied orbitals of each irreducible representation\&. By default, this will be chosen to make the molecule uncharged and the electrons will be distributed among the irreducible representations according to the orbital energies\&.
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.PP

.SH "Member Function Documentation"
.PP 
.SS "\fBRefSymmSCMatrix\fP sc::CLSCF::density ()\fC [virtual]\fP"

.PP
Returns the \fBSO\fP density\&. 
.PP
Implements \fBsc::Wavefunction\fP\&.
.SS "void sc::CLSCF::done_gradient ()\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "void sc::CLSCF::done_hessian ()\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "void sc::CLSCF::done_vector ()\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "\fBRefSymmSCMatrix\fP sc::CLSCF::effective_fock ()\fC [virtual]\fP"

.PP
Returns closed-shell Fock matrix in MO basis (including XC contribution for KS DFT)\&. 
.PP
Implements \fBsc::SCF\fP\&.
.SS "\fBRef\fP< \fBSCExtrapData\fP > sc::CLSCF::extrap_data ()\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "\fBRefSymmSCMatrix\fP sc::CLSCF::fock (int i)\fC [virtual]\fP"

.PP
Returns closed-shell Fock matrix in AO basis (excluding XC contribution in KS DFT)\&. Use \fBeffective_fock()\fP if you want the full KS Fock matrix\&. Argument i must be 0\&. 
.PP
Implements \fBsc::SCF\fP\&.
.SS "\fBRefSymmSCMatrix\fP sc::CLSCF::gradient_density ()\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "void sc::CLSCF::init_gradient ()\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "void sc::CLSCF::init_hessian ()\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "void sc::CLSCF::init_vector ()\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "\fBRefSymmSCMatrix\fP sc::CLSCF::lagrangian ()\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "int sc::CLSCF::n_fock_matrices () const\fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "double sc::CLSCF::new_density ()\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "double sc::CLSCF::occupation (int irrep, int vectornum)\fC [virtual]\fP"

.PP
Returns the occupation\&. The irreducible representation and the vector number within that representation are given as arguments\&. 
.PP
Implements \fBsc::OneBodyWavefunction\fP\&.
.SS "void sc::CLSCF::print (std::ostream & = \fC\fBExEnv::out0\fP()\fP) const\fC [virtual]\fP"

.PP
Print information about the object\&. 
.PP
Reimplemented from \fBsc::MolecularEnergy\fP\&.
.SS "void sc::CLSCF::reset_density ()\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "void sc::CLSCF::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\&. 
.PP
Reimplemented from \fBsc::MolecularEnergy\fP\&.
.SS "double sc::CLSCF::scf_energy ()\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "void sc::CLSCF::set_occupations (const \fBRefDiagSCMatrix\fP & evals)\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "int sc::CLSCF::spin_polarized ()\fC [virtual]\fP"

.PP
Return 1 if the alpha density is not equal to the beta density\&. 
.PP
Implements \fBsc::Wavefunction\fP\&.
.SS "void sc::CLSCF::symmetry_changed ()\fC [virtual]\fP"

.PP
Call this if you have changed the molecular symmetry of the molecule contained by this \fBMolecularEnergy\fP\&. 
.PP
Reimplemented from \fBsc::MolecularEnergy\fP\&.

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