5.7. dft

Main DFT functions based on the DFT++ formulation.

Functions

H	Left-hand side of the eigenvalue equation.
H_precompute	Create precomputed values as intermediate results.
Q	Operator needed to calculate gradients with non-constant occupations.
get_epsilon	Calculate eigenvalues from H.
get_epsilon_unocc	Calculate eigenvalues from H of unoccupied states.
get_grad	Calculate the energy gradient with respect to W.
get_n_single	Calculate the single-electron densities.
get_n_spin	Calculate the electronic density per spin channel.
get_n_total	Calculate the total electronic density.
get_phi	Solve the Poisson equation.
get_psi	Calculate eigenstates from H.
guess_pseudo	Generate initial-guess coefficients using pseudo-random starting values.
guess_random	Generate random initial-guess coefficients as starting values.
orth	Orthogonalize coefficient matrix W.
orth_unocc	Orthogonalize unoccupied matrix Z while maintaining orthogonality to Y.