pseudo

This module defines the EZFIO parameters of the effective core potentials.

EZFIO parameters

nucl_charge_remove

Nuclear charges removed per atom

pseudo_klocmax

Maximum value of k for the local component

pseudo_n_k

Number of gaussians in the local component

pseudo_v_k

Coefficients in the local component

pseudo_dz_k

Exponents in the local component

pseudo_lmax

Maximum angular momentum

pseudo_kmax

Maximum number of functions in the non-local component

pseudo_n_kl

Number of functions in the non-local component

pseudo_v_kl

Coefficients in the non-local component

pseudo_dz_kl

Exponents in the non-local component

do_pseudo

If True, pseudo-potentials are used.

Default: False

pseudo_grid_size

Nb of points of the grid for the QMC interfaces

Default: 1000

pseudo_grid_rmax

R_max of the QMC grid

Default: 10.0

ao_pseudo_grid

Grid for the QMC interface

mo_pseudo_grid

Grid for the QMC interface