OC

class n2v.OC

Bases: object

Ou-Carter density to potential inversion [1]. [1] [J. Chem. Theory Comput. 2018, 14, 5680−5689]

Methods Summary

oucarter(maxiter, vxc_grid[, D_tol, …])

in [1].

Methods Documentation

oucarter(maxiter, vxc_grid, D_tol=1e-07, eig_tol=0.0001, frac_old=0.5, init='scan')

(23) in [1]. [1] [J. Chem. Theory Comput. 2018, 14, 5680−5689]

maxiter: int

same as opt_max_iter

vxc_grid: np.ndarray of shape (3, num_grid_points)

The final result will be represented on this grid default: 1e-4

D_tol: float, opt

convergence criteria for density matrices. default: 1e-7

eig_tol: float, opt

convergence criteria for occupied eigenvalue spectrum. default: 1e-4

frac_old: float, opt

Linear mixing parameter for current vxc and old vxc. If 0, no old vxc is mixed in. Should be in [0,1) default: 0.5.

init: string, opt

Initial guess method. default: “SCAN” 1) If None, input wfn info will be used as initial guess. 2) If “continue” is given, then it will not initialize but use the densities and orbitals stored. Meaningly, one can run a quick WY calculation as the initial guess. This can also be used to user speficified initial guess by setting Da, Coca, eigvec_a. 3) If it’s not continue, it would be expecting a method name string that works for psi4. A separate psi4 calculation would be performed.