sc_SCF3

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

The KeyVal constructor.

maxiter

This integer specifies the maximum number of SCF iterations. The default is 40.

density_reset_frequency

This integer specifies how often, in term of SCF iterations, $ reset to $D$. The default is 10.

reset_occuptions

Reassign the occupations after each iteration based on the eigenvalues. This only has an effect for molecules with higher than $C_1$ symmetry. The default is false.

level_shift

The default is 0.

extrap

This specifies an object of type SelfConsistentExtrapolation. The default is a DIIS object.

memory

The amount of memory that each processor may use. The default is 0 (minimal memory use).

local_density

If this is true, a local copy of the density and $G$ matrix will be made on all nodes, even if a distributed matrix specialization is used. The default is true.

guess_wavefunction

This specifies the initial guess for the solution to the SCF equations. This can be either a OneBodyWavefunction object or the name of file that contains the saved state of a OneBodyWavefunction object. By default the one-electron hamiltonian will be diagonalized to obtain the initial guess.

keep_guess_wavefunction

The guess wavefunction is normally discarded after it is projected. Setting this boolean variable to true will cause the guess to be kept. This is useful when doing frequencies of symmetric molecules by finite displacements, because the wavefunction is lost whenever the molecule is displaced into lower symmetry.

always_use_guess_wavefunction

If the orbitals must be recomputed after they have already been computed once, then the old orbitals are used as the initial guess by default. However, if this option is true, then the guess wavefunction will be used, if available. If a guess wavefunction is not available, then a core Hamiltonian guess will be used. If this option is set to true, then keep_guess_wavefunction should also be set to true.

print_evals

Takes a boolean value. If true, print all eigenvalues after the SCF procedure converges. Takes a boolean value. The default is false.

print_occ_evals

Takes a boolean value. If true, print the occupied eigenvalues after the SCF procedure converges. The default is false.

virtual void sc::SCF::compute () [protected], [virtual]

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.

virtual RefSymmSCMatrix sc::SCF::effective_fock () [pure virtual]

Implemented in sc::CLSCF, sc::HSOSSCF, and sc::UnrestrictedSCF.

RefDiagSCMatrix sc::SCF::eigenvalues () [virtual]

Returns the MO basis eigenvalues.

Implements sc::OneBodyWavefunction.

Reimplemented in sc::UnrestrictedSCF.

virtual RefSymmSCMatrix sc::SCF::fock (int) [pure virtual]

Implemented in sc::CLSCF, sc::HSOSSCF, and sc::UnrestrictedSCF.

void sc::SCF::obsolete () [virtual]

Marks all results as being out of date. Any subsequent access to results will cause Compute::compute() to be called.

Reimplemented from sc::Compute.

RefSCMatrix sc::SCF::oso_eigenvectors () [virtual]

Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.

Implements sc::OneBodyWavefunction.

void sc::SCF::print (std::ostream & = ExEnv::out0()) const [virtual]

Print information about the object.

Reimplemented from sc::MolecularEnergy.

Reimplemented in sc::TCHF, sc::TCSCF, sc::UHF, and sc::UnrestrictedSCF.

void sc::SCF::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.

Reimplemented in sc::TCHF, sc::TCSCF, sc::UHF, and sc::UnrestrictedSCF.

int sc::SCF::spin_unrestricted () [virtual]

Return 1 if the alpha orbitals are not equal to the beta orbitals.

Implements sc::OneBodyWavefunction.

Reimplemented in sc::UnrestrictedSCF.

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

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

Reimplemented from sc::MolecularEnergy.

Reimplemented in sc::TCSCF, and sc::UnrestrictedSCF.