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sc::HSOSSCF(3) MPQC sc::HSOSSCF(3)NAMEsc::HSOSSCF - TheHSOSSCFclass is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules.SYNOPSIS#include <hsosscf.h> Inheritssc::SCF. Inherited bysc::HSOSHF, andsc::HSOSKS.PublicMemberFunctionsHSOSSCF(StateIn&)HSOSSCF(constRef<KeyVal> &) TheKeyValconstructor. voidsave_data_state(StateOut&) Save the base classes (with save_data_state) and the members in the same order that theStateInCTOR initializes them. voidExEnv::out0()) const Print information about the object. doubleoccupation(int irrep, int vectornum) Returns the occupation. doublealpha_occupation(int irrep, int vectornum) Returns the alpha occupation. doublebeta_occupation(int irrep, int vectornum) Returns the beta occupation. intn_fock_matrices() constRefSymmSCMatrixfock(int i) Returns closed-shell (i==0) or open-shell (i==1) Fock matrix in AO basis (excluding XC contribution in KS DFT).RefSymmSCMatrixeffective_fock() Returns effective Fock matrix in MO basis (including XC contribution for KS DFT). voidsymmetry_changed() Call this if you have changed the molecular symmetry of the molecule contained by thisMolecularEnergy. intspin_polarized() Return 1 if the alpha density is not equal to the beta density.RefSymmSCMatrixdensity() Returns theSOdensity.RefSymmSCMatrixalpha_density() Return alpha electron densities in theSObasis.RefSymmSCMatrixbeta_density() Return beta electron densities in theSObasis.ProtectedMemberFunctionsvoidset_occupations(constRefDiagSCMatrix&evals) voidinit_vector() voiddone_vector() voidreset_density() doublenew_density() doublescf_energy()Ref<SCExtrapData>extrap_data() voidinit_gradient() voiddone_gradient()RefSymmSCMatrixlagrangian()RefSymmSCMatrixgradient_density() voidinit_hessian() voiddone_hessian() voidtwo_body_deriv_hf(double *grad, double exchange_fraction)ProtectedAttributesRef<PointGroup>most_recent_pg_ intuser_occupations_ inttndocc_ inttnsocc_ intnirrep_ int *initial_ndocc_ int *initial_nsocc_ int *ndocc_ int *nsocc_ResultRefSymmSCMatrixcl_fock_ResultRefSymmSCMatrixop_fock_RefSymmSCMatrixcl_dens_RefSymmSCMatrixcl_dens_diff_RefSymmSCMatrixcl_gmat_RefSymmSCMatrixop_dens_RefSymmSCMatrixop_dens_diff_RefSymmSCMatrixop_gmat_RefSymmSCMatrixcl_hcore_AdditionalInheritedMembersDetailed DescriptionTheHSOSSCFclass is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules.Constructor & Destructor Documentationsc::HSOSSCF::HSOSSCF(constRef<KeyVal> &)TheKeyValconstructor.total_chargeThis floating point number gives the total charge, $c$, of the molecule. The default is 0.nsoccThis integer gives the total number of singly occupied orbitals, $n_thrm{socc}$. If this is not given, then multiplicity will be read.multiplicityThis integer gives the multiplicity, $m$, of the molecule. The number of singly occupied orbitals is then $n_thrm{socc} = m - 1$. If neither nsocc nor multiplicity is given, then if, in consideration of total_charge, the number of electrons is even, the default $n_thrm{socc}$ is 2. Otherwise, it is 1.ndoccThis integer gives the total number of doubly occupied orbitals $n_thrm{docc}$. The default $n_thrm{docc} = (c - n_thrm{socc})/2$.soccThis vector of integers gives the total number of singly occupied orbitals of each irreducible representation. By default, the $n_thrm{socc}$ 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.doccThis vector of integers gives the total number of doubly occupied orbitals of each irreducible representation. By default, the $n_thrm{docc}$ 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.maxiterThis has the same meaning as in the parent class,SCF; however, the default value is 100.level_shiftThis has the same meaning as in the parent class,SCF; however, the default value is 1.0.Member Function Documentationdoublesc::HSOSSCF::alpha_occupation(intirrep,intvectornum)[virtual]Returns the alpha occupation. The irreducible representation and the vector number within that representation are given as arguments. Reimplemented fromsc::OneBodyWavefunction.doublesc::HSOSSCF::beta_occupation(intirrep,intvectornum)[virtual]Returns the beta occupation. The irreducible representation and the vector number within that representation are given as arguments. Reimplemented fromsc::OneBodyWavefunction.RefSymmSCMatrixsc::HSOSSCF::effective_fock()[virtual]Returns effective Fock matrix in MO basis (including XC contribution for KS DFT). Implementssc::SCF.RefSymmSCMatrixsc::HSOSSCF::fock(inti)[virtual]Returns closed-shell (i==0) or open-shell (i==1) Fock matrix in AO basis (excluding XC contribution in KS DFT). Useeffective_fock()if you want the full KS Fock matrix. Implementssc::SCF.doublesc::HSOSSCF::occupation(intirrep,intvectornum)[virtual]Returns the occupation. The irreducible representation and the vector number within that representation are given as arguments. Implementssc::OneBodyWavefunction.voidsc::HSOSSCF::save_data_state(StateOut&)[virtual]Save the base classes (with save_data_state) and the members in the same order that theStateInCTOR initializes them. This must be implemented by the derived class if the class has data. Reimplemented fromsc::MolecularEnergy.voidsc::HSOSSCF::symmetry_changed()[virtual]Call this if you have changed the molecular symmetry of the molecule contained by thisMolecularEnergy. Reimplemented fromsc::MolecularEnergy.AuthorGenerated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Mon Jul 3 2017 sc::HSOSSCF(3)

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