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Manual Reference Pages  -  SC_HSOSSCF (3)

NAME

sc::HSOSSCF - The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules.

CONTENTS

Synopsis

SYNOPSIS

#include <hsosscf.h>

Inherits sc::SCF.

Inherited by sc::HSOSHF, and sc::HSOSKS.

    Public Member Functions

    HSOSSCF (StateIn &)    
HSOSSCF (const Ref< KeyVal > &)
The KeyVal constructor.     void save_data_state (StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.     void print (std::ostream &o=ExEnv::out0()) const
Print information about the object.     double occupation (int irrep, int vectornum)
Returns the occupation.     double alpha_occupation (int irrep, int vectornum)
Returns the alpha occupation.     double beta_occupation (int irrep, int vectornum)
Returns the beta occupation.     int n_fock_matrices () const    
RefSymmSCMatrix fock (int i)
Returns closed-shell (i==0) or open-shell (i==1) Fock matrix in AO basis (excluding XC contribution in KS DFT).     RefSymmSCMatrix effective_fock ()
Returns effective Fock matrix in MO basis (including XC contribution for KS DFT).     void symmetry_changed ()
Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.     int spin_polarized ()
Return 1 if the alpha density is not equal to the beta density.     RefSymmSCMatrix density ()
Returns the SO density.     RefSymmSCMatrix alpha_density ()
Return alpha electron densities in the SO basis.     RefSymmSCMatrix beta_density ()
Return beta electron densities in the SO basis.

    Protected Member Functions

    void set_occupations (const RefDiagSCMatrix &evals)    
void init_vector ()    
void done_vector ()    
void reset_density ()    
double new_density ()    
double scf_energy ()    
Ref< SCExtrapData > extrap_data ()    
void init_gradient ()    
void done_gradient ()    
RefSymmSCMatrix lagrangian ()    
RefSymmSCMatrix gradient_density ()    
void init_hessian ()    
void done_hessian ()    
void two_body_deriv_hf (double *grad, double exchange_fraction)

    Protected Attributes

    Ref< PointGroup > most_recent_pg_    
int user_occupations_    
int tndocc_    
int tnsocc_    
int nirrep_    
int * initial_ndocc_    
int * initial_nsocc_    
int * ndocc_    
int * nsocc_    
ResultRefSymmSCMatrix cl_fock_    
ResultRefSymmSCMatrix op_fock_    
RefSymmSCMatrix cl_dens_    
RefSymmSCMatrix cl_dens_diff_    
RefSymmSCMatrix cl_gmat_    
RefSymmSCMatrix op_dens_    
RefSymmSCMatrix op_dens_diff_    
RefSymmSCMatrix op_gmat_    
RefSymmSCMatrix cl_hcore_

    Additional Inherited Members

Detailed Description

The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules.

Constructor & Destructor Documentation

sc::HSOSSCF::HSOSSCF (const Ref< KeyVal > &)

The KeyVal constructor.
total_charge This floating point number gives the total charge, $c$, of the molecule. The default is 0.
nsocc This integer gives the total number of singly occupied orbitals, $n_\mathrm{socc}$. If this is not given, then multiplicity will be read.
multiplicity 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.
ndocc This integer gives the total number of doubly occupied orbitals $n_\mathrm{docc}$. The default $n_\mathrm{docc} = (c - n_\mathrm{socc})/2$.
socc 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.
docc 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.
maxiter This has the same meaning as in the parent class, SCF; however, the default value is 100.
level_shift This has the same meaning as in the parent class, SCF; however, the default value is 1.0.

Member Function Documentation

double sc::HSOSSCF::alpha_occupation (int irrep, int vectornum) [virtual]

Returns the alpha occupation. The irreducible representation and the vector number within that representation are given as arguments.

Reimplemented from sc::OneBodyWavefunction.

double sc::HSOSSCF::beta_occupation (int irrep, int vectornum) [virtual]

Returns the beta occupation. The irreducible representation and the vector number within that representation are given as arguments.

Reimplemented from sc::OneBodyWavefunction.

RefSymmSCMatrix sc::HSOSSCF::effective_fock () [virtual]

Returns effective Fock matrix in MO basis (including XC contribution for KS DFT).

Implements sc::SCF.

RefSymmSCMatrix sc::HSOSSCF::fock (int i) [virtual]

Returns closed-shell (i==0) or open-shell (i==1) Fock matrix in AO basis (excluding XC contribution in KS DFT). Use effective_fock() if you want the full KS Fock matrix.

Implements sc::SCF.

double sc::HSOSSCF::occupation (int irrep, int vectornum) [virtual]

Returns the occupation. The irreducible representation and the vector number within that representation are given as arguments.

Implements sc::OneBodyWavefunction.

void sc::HSOSSCF::save_data_state (StateOut &) [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from sc::MolecularEnergy.

void sc::HSOSSCF::symmetry_changed () [virtual]

Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.

Reimplemented from sc::MolecularEnergy.

Author

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Version 2.3.1 SC::HSOSSCF (3) Sun Apr 3 2016

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