sc::SCF(3) | MPQC | sc::SCF(3) |
sc::SCF - The SCF class is the base for all classes that use a self-consistent field procedure to solve an effective one body problem.
#include <scf.h>
Inherits sc::OneBodyWavefunction.
Inherited by sc::CLSCF, sc::HSOSSCF, sc::OSSSCF, sc::TCSCF, and sc::UnrestrictedSCF.
SCF (StateIn &)
SCF (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. RefSCMatrix
oso_eigenvectors ()
Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation
matrix. RefDiagSCMatrix eigenvalues ()
Returns the MO basis eigenvalues. int spin_unrestricted ()
Return 1 if the alpha orbitals are not equal to the beta orbitals. virtual int
n_fock_matrices () const =0
virtual RefSymmSCMatrix fock (int)=0
virtual RefSymmSCMatrix effective_fock ()=0
virtual double one_body_energy ()
virtual void two_body_energy (double &ec, double &ex)
void symmetry_changed ()
Call this if you have changed the molecular symmetry of the molecule contained
by this MolecularEnergy. void obsolete ()
Marks all results as being out of date. void print (std::ostream
&o=ExEnv::out0()) const
Print information about the object.
enum Access { Read, Write, Accum }
virtual void init_threads ()
virtual void done_threads ()
virtual void compute ()
Recompute at least the results that have compute true and are not already
computed. virtual double compute_vector (double &, double
enuclear)
virtual Ref< SCExtrapError > extrap_error ()
virtual void compute_gradient (const RefSCVector &)
virtual void compute_hessian (const RefSymmSCMatrix &)
virtual void savestate_iter (int)
virtual void savestate_to_file (const std::string &filename)
signed char * init_pmax (double *)
RefSymmSCMatrix get_local_data (const RefSymmSCMatrix
&, double *&, Access)
virtual void initial_vector (int needv=1)
void init_mem (int)
void so_density (const RefSymmSCMatrix &d, double occ, int
alp=1)
int * read_occ (const Ref< KeyVal > &, const
char *name, int nirrep)
virtual void set_occupations (const RefDiagSCMatrix &)=0
virtual void init_vector ()=0
virtual void done_vector ()=0
virtual double new_density ()=0
virtual void reset_density ()=0
virtual double scf_energy ()=0
virtual Ref< SCExtrapData > extrap_data ()=0
virtual void ao_fock (double accuracy)=0
virtual void init_gradient ()=0
virtual void done_gradient ()=0
virtual RefSymmSCMatrix lagrangian ()=0
virtual RefSymmSCMatrix gradient_density ()=0
virtual void two_body_deriv (double *)=0
virtual void init_hessian ()=0
virtual void done_hessian ()=0
int need_vec_
int compute_guess_
int keep_guess_wfn_
Ref< OneBodyWavefunction > guess_wfn_
int always_use_guess_wfn_
Ref< SelfConsistentExtrapolation > extrap_
Ref< AccumH > accumdih_
Ref< AccumH > accumddh_
int maxiter_
int dens_reset_freq_
int reset_occ_
int local_dens_
size_t storage_
int print_all_evals_
int print_occ_evals_
double level_shift_
Ref< MessageGrp > scf_grp_
Ref< ThreadGrp > threadgrp_
int local_
Ref< TwoBodyInt > * tbis_
std::string previous_savestate_file_
RefSCMatrix oso_scf_vector_
RefSCMatrix oso_scf_vector_beta_
RefSymmSCMatrix hcore_
The SCF class is the base for all classes that use a self-consistent field procedure to solve an effective one body problem.
The KeyVal constructor.
Recompute at least the results that have compute true and are not already computed. This should only be called by Result's members.
Implements sc::Compute.
Marks all results as being out of date. Any subsequent access to results will cause Compute::compute() to be called.
Reimplemented from sc::Compute.
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.
Reimplemented in sc::UnrestrictedSCF, sc::UHF, sc::TCSCF, and sc::TCHF.
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Sun Oct 4 2020 | Version 2.3.1 |