Public Methods |
| SCF (StateIn &) |
| SCF (const Ref< KeyVal > &) |
| The KeyVal constructor. More...
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| ~SCF () |
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. More...
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RefSCMatrix | oso_eigenvectors () |
| Returns the orthogonal MO to orthogonal-SO transformation matrix.
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RefDiagSCMatrix | eigenvalues () |
| Returns the MO basis eigenvalues.
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int | spin_unrestricted () |
| Return 1 if the alpha orbitals are not equal to the beta orbitals.
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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.
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void | obsolete () |
| Marks all results as being out of date. More...
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void | print (std::ostream &o=ExEnv::out0()) const |
| Print information about the object.
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Protected Types |
enum | Access { Read,
Write,
Accum
} |
Protected Methods |
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. More...
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virtual double | compute_vector (double &) |
virtual Ref< SCExtrapError > | extrap_error () |
virtual void | compute_gradient (const RefSCVector &) |
virtual void | compute_hessian (const RefSymmSCMatrix &) |
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 |
Protected Attributes |
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_ |
RefSCMatrix | oso_scf_vector_ |
RefSCMatrix | oso_scf_vector_beta_ |
RefSymmSCMatrix | hcore_ |