Direct¶

class n2v.Direct[source]¶

Bases: object

Methods Summary

direct_inversion(grid[, correction])

Given a set of canonical kohn-sham orbitals and energies, constructs vxc by inverting the Kohn-Sham Equations.

Methods Documentation

direct_inversion(grid, correction=True)[source]¶

Given a set of canonical kohn-sham orbitals and energies, constructs vxc by inverting the Kohn-Sham Equations. If correction is added, it will be performed according to: Removal of Basis-Set Artifacts in Kohn–Sham Potentials Recovered from Electron Densities Gaiduk + Ryabinkin + Staroverov https://pubs.acs.org/doi/abs/10.1021/ct4004146

grid: np.ndarray. Shape: (3xnpoints): Grid used to compute correction. If None, dft grid is used.
correction: bool: Adds correction for spurious basis set artifacts

vxc_inverted: np.ndarray: Vxc obtained from inverting kohn sham equations. Equation (3)
vxc_lda: np.ndarray: LDA potential from forward calculation.
osc_profile: np.ndarray: Oscillatory profile that corrects inverted potentials. Equation (5)