.TH "sc::HSOSSCF" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::HSOSSCF \- The \fBHSOSSCF\fP class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules\&.  

.SH SYNOPSIS
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\fC#include <hsosscf\&.h>\fP
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Inherits \fBsc::SCF\fP\&.
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Inherited by \fBsc::HSOSHF\fP, and \fBsc::HSOSKS\fP\&.
.SS "Public Member Functions"

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.RI "\fBHSOSSCF\fP (\fBStateIn\fP &)"
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.RI "\fBHSOSSCF\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 "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 i)"
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.RI "Returns closed-shell (i==0) or open-shell (i==1) 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 effective Fock matrix in MO basis (including XC contribution for KS DFT)\&. "
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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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.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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.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 \fBtnsocc_\fP"
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.RI "int \fBnirrep_\fP"
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.RI "int * \fBinitial_ndocc_\fP"
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.RI "int * \fBinitial_nsocc_\fP"
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.RI "int * \fBndocc_\fP"
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.RI "int * \fBnsocc_\fP"
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.RI "\fBResultRefSymmSCMatrix\fP \fBcl_fock_\fP"
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.RI "\fBResultRefSymmSCMatrix\fP \fBop_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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.RI "\fBRefSymmSCMatrix\fP \fBop_dens_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBop_dens_diff_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBop_gmat_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBcl_hcore_\fP"
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
The \fBHSOSSCF\fP class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules\&. 
.SH "Constructor & Destructor Documentation"
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.SS "sc::HSOSSCF::HSOSSCF (const \fBRef\fP< \fBKeyVal\fP > &)"

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The \fBKeyVal\fP constructor\&. 
.IP "\fB\fCtotal_charge\fP\fP" 1c
This floating point number gives the total charge, $c$, of the molecule\&. The default is 0\&.
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.IP "\fB\fCnsocc\fP\fP" 1c
This integer gives the total number of singly occupied orbitals, $n_\mathrm{socc}$\&. If this is not given, then multiplicity will be read\&.
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.IP "\fB\fCmultiplicity\fP\fP" 1c
This integer gives the multiplicity, $m$, of the molecule\&. The number of singly occupied orbitals is then $n_\mathrm{socc} = m - 1$\&. If neither nsocc nor multiplicity is given, then if, in consideration of total_charge, the number of electrons is even, the default $n_\mathrm{socc}$ is 2\&. Otherwise, it is 1\&.
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.IP "\fB\fCndocc\fP\fP" 1c
This integer gives the total number of doubly occupied orbitals $n_\mathrm{docc}$\&. The default $n_\mathrm{docc} = (c - n_\mathrm{socc})/2$\&.
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.IP "\fB\fCsocc\fP\fP" 1c
This vector of integers gives the total number of singly occupied orbitals of each irreducible representation\&. By default, the $n_\mathrm{socc}$ singly occupied orbitals will be distributed according to orbital eigenvalues\&. If socc is given, then docc must be given and they override nsocc, multiplicity, ndocc, and total_charge\&.
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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, the $n_\mathrm{docc}$ singly occupied orbitals will be distributed according to orbital eigenvalues\&. If docc is given, then socc must be given and they override nsocc, multiplicity, ndocc, and total_charge\&.
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.IP "\fB\fCmaxiter\fP\fP" 1c
This has the same meaning as in the parent class, \fBSCF\fP; however, the default value is 100\&.
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.IP "\fB\fClevel_shift\fP\fP" 1c
This has the same meaning as in the parent class, \fBSCF\fP; however, the default value is 1\&.0\&.
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.SH "Member Function Documentation"
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.SS "double sc::HSOSSCF::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::HSOSSCF::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 "\fBRefSymmSCMatrix\fP sc::HSOSSCF::fock (int i)\fC [virtual]\fP"

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Returns closed-shell (i==0) or open-shell (i==1) Fock matrix in AO basis (excluding XC contribution in KS DFT)\&. Use \fBeffective_fock()\fP if you want the full KS Fock matrix\&. 
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Implements \fBsc::SCF\fP\&.
.SS "double sc::HSOSSCF::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::HSOSSCF::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\&.