[dft]: DFT related inputs
-------------------------

List of parameters for the DFT calculation in charge-self-consistent calculations.
The parameters are ignored in one-shot calculations.





.. admonition:: dft_code 
 	:class: intag  
 
            **type** = string

        choose the DFT code interface, for now Quantum Espresso and Vasp are available.
        Possible values:

        * 'vasp'
        * 'qe'

.. admonition:: dft_exec 
 	:class: intag  
 
            **type** = string;  **default**  = 'vasp_std'

        command for the DFT executable

.. admonition:: mpi_env 
 	:class: intag  
 
            **type** = string;  **default** '

        selection for mpi env for DFT / VASP in default this will only call VASP as mpirun -np n_cores_dft dft_exec
        Possible values:

        * 'default'
        * 'openmpi'
        * 'openmpi-intra'
        * 'mpich'

.. admonition:: n_cores 
 	:class: intag  
 
            **type** = int, None

        number of cores for the DFT code (VASP). Mandatory for charge-self-consistent calculations

.. admonition:: n_iter 
 	:class: intag  
 
            **type** = int;  **default**  = 4

        only needed for VASP. Number of DFT iterations to feed the DMFT
        charge density into DFT, which generally takes multiple Davidson steps.
        For every DFT iterations, the charge-density correction is recalculated
        using newly generated projectors and hoppings from the previous DFT run

.. admonition:: n_iter_first 
 	:class: intag  
 
            **type** = int;  **default**  = dft.n_iter

        number of DFT iterations in the first charge correction because this
        first charge correction usually changes the DFT wave functions the most.

.. admonition:: plo_cfg 
 	:class: intag  
 
            **type** = str;  **default**  = 'plo.cfg'

        config file for PLOs for the converter

.. admonition:: projector_type 
 	:class: intag  
 
            **type** = string;  **default**  = 'w90'

        plo: uses VASP's PLO formalism, requires LOCPROJ in the INCAR
        w90: uses Wannier90 (for VASP and QuantumEspresso)

.. admonition:: store_eigenvals 
 	:class: intag  
 
            **type** = bool;  **default**  = False

        stores the dft eigenvals from LOCPROJ (projector_type=plo) or
        wannier90.eig (projector_type=w90) file in h5 archive

.. admonition:: w90_exec 
 	:class: intag  
 
            **type** = string;  **default**  ='wannier90.x'

        the command to start a single-core wannier run

.. admonition:: w90_tolerance 
 	:class: intag  
 
            **type** = float;  **default**  = 1e-6

        threshold for mapping of shells and checks of the Hamiltonian