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