MPQC
2.3.1
|
The CLSCF class is a base for classes implementing a self-consistent procedure for closed-shell molecules. More...
#include <clscf.h>
Public Member Functions | |
CLSCF (StateIn &) | |
CLSCF (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. | |
int | n_fock_matrices () const |
RefSymmSCMatrix | fock (int i) |
Returns closed-shell Fock matrix in AO basis (excluding XC contribution in KS DFT). | |
RefSymmSCMatrix | effective_fock () |
Returns closed-shell Fock matrix in MO basis (including XC contribution for KS DFT). | |
RefSymmSCMatrix | density () |
Returns the SO density. | |
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. | |
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 | nirrep_ |
int * | initial_ndocc_ |
int * | ndocc_ |
ResultRefSymmSCMatrix | cl_fock_ |
RefSymmSCMatrix | cl_dens_ |
RefSymmSCMatrix | cl_dens_diff_ |
RefSymmSCMatrix | cl_gmat_ |
The CLSCF class is a base for classes implementing a self-consistent procedure for closed-shell molecules.
The KeyVal constructor:
total_charge
This floating point number gives the total charge of the molecule. The default is 0.
docc
This vector of integers gives the total number of doubly occupied orbitals of each irreducible representation. By default, this will be chosen to make the molecule uncharged and the electrons will be distributed among the irreducible representations according to the orbital energies.
RefSymmSCMatrix sc::CLSCF::effective_fock | ( | ) | [virtual] |
RefSymmSCMatrix sc::CLSCF::fock | ( | int | i | ) | [virtual] |
Returns closed-shell Fock matrix in AO basis (excluding XC contribution in KS DFT).
Use effective_fock() if you want the full KS Fock matrix. Argument i must be 0.
Implements sc::SCF.
double sc::CLSCF::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::CLSCF::save_data_state | ( | StateOut & | ) | [virtual] |
void sc::CLSCF::symmetry_changed | ( | ) | [virtual] |
Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
Reimplemented from sc::SCF.