NAME
sc::HSOSSCF -
The HSOSSCF class is a base for classes implementing a self-consistent
procedure for high-spin open-shell molecules.
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_
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. .IP "total_charge" 1c 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,
$n_thrm{socc}$. 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 $n_thrm{socc} = m - 1$.
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.
ndocc
This integer gives the total number of doubly occupied orbitals
$n_thrm{docc}$. The default $n_thrm{docc} = (c - n_thrm{socc})/2$.
socc
This 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.
docc
This 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.
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.
Reimplemented in sc::HSOSKS.
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::SCF.
Reimplemented in sc::HSOSKS, and sc::HSOSHF.
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::SCF.
Author
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