.TH "sc::UnrestrictedSCF" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::UnrestrictedSCF \- A base class for unrestricted self-consistent-field methods\&.  

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

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.RI "\fBUnrestrictedSCF\fP (\fBStateIn\fP &)"
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.RI "\fBUnrestrictedSCF\fP (const \fBRef\fP< \fBKeyVal\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 "\fBRefSCMatrix\fP \fBeigenvectors\fP ()"
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.RI "\fBRefDiagSCMatrix\fP \fBeigenvalues\fP ()"
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.RI "Returns the MO basis eigenvalues\&. "
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.RI "\fBRefSCMatrix\fP \fBoso_alpha_eigenvectors\fP ()"
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.RI "\fBRefSCMatrix\fP \fBalpha_eigenvectors\fP ()"
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.RI "\fBRefDiagSCMatrix\fP \fBalpha_eigenvalues\fP ()"
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.RI "\fBRefSCMatrix\fP \fBoso_beta_eigenvectors\fP ()"
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.RI "\fBRefSCMatrix\fP \fBbeta_eigenvectors\fP ()"
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.RI "\fBRefDiagSCMatrix\fP \fBbeta_eigenvalues\fP ()"
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.RI "\fBRefSymmSCMatrix\fP \fBalpha_density\fP ()"
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.RI "Return alpha electron densities in the \fBSO\fP basis\&. "
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.RI "\fBRefSymmSCMatrix\fP \fBbeta_density\fP ()"
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.RI "Return beta electron densities in the \fBSO\fP basis\&. "
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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 "double \fBoccupation\fP (int, int)"
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.RI "Returns the occupation\&. "
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.RI "double \fBalpha_occupation\fP (int, int)"
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.RI "Returns the alpha occupation\&. "
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.RI "double \fBbeta_occupation\fP (int, int)"
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.RI "Returns the beta occupation\&. "
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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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.RI "int \fBspin_unrestricted\fP ()"
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.RI "Return 1 if the alpha orbitals are not equal to the beta orbitals\&. "
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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 "int \fBn_fock_matrices\fP () const"
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.RI "\fBRefSymmSCMatrix\fP \fBfock\fP (int i)"
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.RI "Returns alpha (i==0) or beta (i==1) Fock matrix in AO basis (including XC contribution in KS DFT -- compare this to \fBCLSCF\fP and HSOSSCF!)\&. "
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.RI "\fBRefSymmSCMatrix\fP \fBeffective_fock\fP ()"
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.RI "Spin-unrestricted \fBSCF\fP methods do not define effective Fock matrix, thus this function should never be called\&. "
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.RI "void \fBset_desired_value_accuracy\fP (double eps)"
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.RI "Overload of \fBFunction::set_desired_value_accuracy()\fP\&. "
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.SS "Protected Member Functions"

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.RI "\fBRef\fP< \fBSCExtrapError\fP > \fBextrap_error\fP ()"
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.RI "double \fBcompute_vector\fP (double &, double enuclear)"
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.RI "void \fBinitial_vector\fP (int needv=1)"
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.RI "void \fBset_occupations\fP (const \fBRefDiagSCMatrix\fP &)"
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.RI "void \fBset_occupations\fP (const \fBRefDiagSCMatrix\fP &, const \fBRefDiagSCMatrix\fP &)"
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.RI "void \fBinit_vector\fP ()"
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.RI "void \fBdone_vector\fP ()"
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.RI "double \fBnew_density\fP ()"
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.RI "void \fBreset_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 \fBtnalpha_\fP"
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.RI "int \fBtnbeta_\fP"
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.RI "int \fBnirrep_\fP"
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.RI "int * \fBnalpha_\fP"
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.RI "int * \fBnbeta_\fP"
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.RI "int * \fBinitial_nalpha_\fP"
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.RI "int * \fBinitial_nbeta_\fP"
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.RI "\fBAccResultRefSCMatrix\fP \fBoso_eigenvectors_beta_\fP"
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.RI "\fBAccResultRefDiagSCMatrix\fP \fBeigenvalues_beta_\fP"
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.RI "\fBResultRefSymmSCMatrix\fP \fBfocka_\fP"
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.RI "\fBResultRefSymmSCMatrix\fP \fBfockb_\fP"
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.RI "\fBRef\fP< \fBTwoBodyInt\fP > \fBtbi_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBdensa_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBdensb_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBgmata_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBgmatb_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBdiff_densa_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBdiff_densb_\fP"
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.in -1c
.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
A base class for unrestricted self-consistent-field methods\&. 
.SH "Member Function Documentation"
.PP 
.SS "double sc::UnrestrictedSCF::alpha_occupation (int irrep, int vectornum)\fC [virtual]\fP"

.PP
Returns the alpha occupation\&. The irreducible representation and the vector number within that representation are given as arguments\&. 
.PP
Reimplemented from \fBsc::OneBodyWavefunction\fP\&.
.SS "double sc::UnrestrictedSCF::beta_occupation (int irrep, int vectornum)\fC [virtual]\fP"

.PP
Returns the beta occupation\&. The irreducible representation and the vector number within that representation are given as arguments\&. 
.PP
Reimplemented from \fBsc::OneBodyWavefunction\fP\&.
.SS "\fBRefSymmSCMatrix\fP sc::UnrestrictedSCF::fock (int i)\fC [virtual]\fP"

.PP
Returns alpha (i==0) or beta (i==1) Fock matrix in AO basis (including XC contribution in KS DFT -- compare this to \fBCLSCF\fP and HSOSSCF!)\&. Argument i must be 0\&. 
.PP
Implements \fBsc::SCF\fP\&.
.SS "double sc::UnrestrictedSCF::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::UnrestrictedSCF::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::SCF\fP\&.
.SS "void sc::UnrestrictedSCF::set_desired_value_accuracy (double eps)\fC [virtual]\fP"

.PP
Overload of \fBFunction::set_desired_value_accuracy()\fP\&. Must update accuracy of the eigenvalues and eigenvectors\&. 
.PP
Reimplemented from \fBsc::Function\fP\&.

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