.TH "sc::OSSSCF" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::OSSSCF
.SH SYNOPSIS
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.PP
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Inherits \fBsc::SCF\fP\&.
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Inherited by \fBsc::OSSHF\fP\&.
.SS "Public Member Functions"

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.RI "\fBOSSSCF\fP (\fBStateIn\fP &)"
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.RI "\fBOSSSCF\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 "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 ir, int vectornum)"
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.RI "Returns the occupation\&. "
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.RI "double \fBalpha_occupation\fP (int irrep, int vectornum)"
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.RI "Returns the alpha occupation\&. "
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.RI "double \fBbeta_occupation\fP (int irrep, int vectornum)"
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.RI "Returns the beta occupation\&. "
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.RI "int \fBn_fock_matrices\fP () const"
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.RI "\fBRefSymmSCMatrix\fP \fBfock\fP (int)"
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.RI "\fBRefSymmSCMatrix\fP \fBeffective_fock\fP ()"
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.RI "\fBRefSymmSCMatrix\fP \fBdensity\fP ()"
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.RI "Returns the \fBSO\fP density\&. "
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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 "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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.SS "Protected Attributes"

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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 * \fBndocc_\fP"
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.RI "int \fBosa_\fP"
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.RI "int \fBosb_\fP"
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.RI "\fBResultRefSymmSCMatrix\fP \fBcl_fock_\fP"
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.RI "\fBResultRefSymmSCMatrix\fP \fBop_focka_\fP"
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.RI "\fBResultRefSymmSCMatrix\fP \fBop_fockb_\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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.RI "\fBRefSymmSCMatrix\fP \fBop_densa_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBop_densa_diff_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBop_gmata_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBop_densb_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBop_densb_diff_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBop_gmatb_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBcl_hcore_\fP"
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.SS "Additional Inherited Members"
.SH "Member Function Documentation"
.PP 
.SS "double sc::OSSSCF::alpha_occupation (int irrep, int vectornum)\fC [virtual]\fP"

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

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

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Returns the occupation\&. The irreducible representation and the vector number within that representation are given as arguments\&. 
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Implements \fBsc::OneBodyWavefunction\fP\&.
.SS "void sc::OSSSCF::save_data_state (\fBStateOut\fP &)\fC [virtual]\fP"

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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\&.

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