mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-04 05:03:50 +01:00
95 lines
1.3 KiB
ReStructuredText
95 lines
1.3 KiB
ReStructuredText
|
.. _module_pseudo:
|
||
|
|
|
||
|
|
.. program:: pseudo
|
||
|
|
|
||
|
|
.. default-role:: option
|
||
|
|
|
||
|
|
======
|
||
|
|
pseudo
|
||
|
|
======
|
||
|
|
|
||
|
|
This module defines the |EZFIO| parameters of the effective core potentials.
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
EZFIO parameters
|
||
|
|
----------------
|
||
|
|
|
||
|
|
.. option:: nucl_charge_remove
|
||
|
|
|
||
|
|
Nuclear charges removed per atom
|
||
|
|
|
||
|
|
|
||
|
|
.. option:: pseudo_klocmax
|
||
|
|
|
||
|
|
Maximum value of k for the local component
|
||
|
|
|
||
|
|
|
||
|
|
.. option:: pseudo_n_k
|
||
|
|
|
||
|
|
Number of gaussians in the local component
|
||
|
|
|
||
|
|
|
||
|
|
.. option:: pseudo_v_k
|
||
|
|
|
||
|
|
Coefficients in the local component
|
||
|
|
|
||
|
|
|
||
|
|
.. option:: pseudo_dz_k
|
||
|
|
|
||
|
|
Exponents in the local component
|
||
|
|
|
||
|
|
|
||
|
|
.. option:: pseudo_lmax
|
||
|
|
|
||
|
|
Maximum angular momentum
|
||
|
|
|
||
|
|
|
||
|
|
.. option:: pseudo_kmax
|
||
|
|
|
||
|
|
Maximum number of functions in the non-local component
|
||
|
|
|
||
|
|
|
||
|
|
.. option:: pseudo_n_kl
|
||
|
|
|
||
|
|
Number of functions in the non-local component
|
||
|
|
|
||
|
|
|
||
|
|
.. option:: pseudo_v_kl
|
||
|
|
|
||
|
|
Coefficients in the non-local component
|
||
|
|
|
||
|
|
|
||
|
|
.. option:: pseudo_dz_kl
|
||
|
|
|
||
|
|
Exponents in the non-local component
|
||
|
|
|
||
|
|
|
||
|
|
.. option:: do_pseudo
|
||
|
|
|
||
|
|
If `True`, pseudo-potentials are used.
|
||
|
|
|
||
|
|
Default: False
|
||
|
|
|
||
|
|
.. option:: pseudo_grid_size
|
||
|
|
|
||
|
|
Nb of points of the grid for the QMC interfaces
|
||
|
|
|
||
|
|
Default: 1000
|
||
|
|
|
||
|
|
.. option:: pseudo_grid_rmax
|
||
|
|
|
||
|
|
R_max of the QMC grid
|
||
|
|
|
||
|
|
Default: 10.0
|
||
|
|
|
||
|
|
.. option:: ao_pseudo_grid
|
||
|
|
|
||
|
|
Grid for the QMC interface
|
||
|
|
|
||
|
|
|
||
|
|
.. option:: mo_pseudo_grid
|
||
|
|
|
||
|
|
Grid for the QMC interface
|
||
|
|
|