manual.rst

.. _Manual:

Manual
======

The complete **WEST** reference for input parameters.

.. contents:: :local:
              :depth: 1

.. note::
   Not all input parameters listed below are mandatory. Check :ref:`quickreference` or :ref:`tutorial` pages to see examples of input files.

.. seealso::
   **WESTpy** is a Python package, designed to assist users of the WEST code in pre- and post-process massively parallel calculations. Click `here <http://www.west-code.org/doc/westpy/latest/>`_ to know more.

.. seealso::
   The input file is given according to the YAML Notation (`https://yaml.org/ <https://yaml.org//>`_).

|

----------
input_west
----------

.. data:: qe_prefix

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - string
   * - **Default**
     - "pwscf"
   * - **Description**
     - Prefix prepended to the QuantumEspresso save folder.


.. data:: west_prefix

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - string
   * - **Default**
     - "west"
   * - **Description**
     - Prefix prepended to the WEST save and restart folders.


.. data:: outdir

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - string
   * - **Default**
     - "./"
   * - **Description**
     - Directory for: input, temporary, and output files.


|

-------------
wstat_control
-------------

.. data:: wstat_calculation

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - string
   * - **Default**
     - "S"
   * - **Description**
     - Available options are:

       - "S" : Start from scratch.
       - "R" : Restart from an interrupted run. You should restart with the same number of cores, and images.
       - "E" : Calculation of the response is external, i.e. outsourced to a server.


.. data:: n_pdep_eigen

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - int
   * - **Default**
     - dynamically set to match the number of electrons
   * - **Description**
     - Number of PDEP eigenpotentials.


.. data:: n_pdep_times

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - int
   * - **Default**
     - 4
   * - **Description**
     - Maximum dimension of the search space = n_pdep_eigen * n_pdep_times.


.. data:: n_pdep_maxiter

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - int
   * - **Default**
     - 100
   * - **Description**
     - Maximum number of iterations in PDEP.


.. data:: n_dfpt_maxiter

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - int
   * - **Default**
     - 250
   * - **Description**
     - Maximum number of iterations in DFPT.


.. data:: n_pdep_read_from_file

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - int
   * - **Default**
     - 0
   * - **Description**
     - Number of PDEP eigenpotentials that can be read from file.


.. data:: trev_pdep

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - float
   * - **Default**
     - 0.001
   * - **Description**
     - Absolute convergence threshold for PDEP eigenvalues.


.. data:: trev_pdep_rel

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - float
   * - **Default**
     - 0.1
   * - **Description**
     - Relative convergence threshold for PDEP eigenvalues.


.. data:: tr2_dfpt

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - float
   * - **Default**
     - 1.e-12
   * - **Description**
     - Convergence threshold in DFPT. Note that in the first PDEP iterations a reduced threshold for DFPT could be used by the code in order to speed up the computation.


.. data:: l_kinetic_only

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - bool
   * - **Default**
     - False
   * - **Description**
     - If (True), then only the kinetic term in the Hamiltonian is kept.


.. data:: l_minimize_exx_if_active

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - bool
   * - **Default**
     - False
   * - **Description**
     - If (True), then the exact-exchange term in the Hamiltonian is computed with the cutoff of the wavefunction.


.. data:: l_use_ecutrho

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - bool
   * - **Default**
     - False
   * - **Description**
     - If (True), then the eigenpotentials are represented with ecutrho instead of ecutwfc.


.. data:: qlist

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - list of int
   * - **Default**
     - [1,2,...,number of q-points]
   * - **Description**
     - List of q-points to compute.


|

-------------
wfreq_control
-------------


.. data:: wfreq_calculation

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - string
   * - **Default**
     - "XWGQ"
   * - **Description**
     - Available options are:

       - "XWGQ" : Compute the QP corrections.
       - "XwGQ" : Compute the QP corrections, restart from an interrupted / just read W run.
       - "XwgQ" : Compute the QP corrections, restart from an interrupted / just read G run.
       - "X" : Compute the HF corrections.
       - "XWO" : Compute the optical properties.
       - "XWGQP" : Compute the QP corrections, and plot spectral functions.
       - "XWGQOP" : Compute all.


.. data:: n_pdep_eigen_to_use

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - int
   * - **Default**
     - dynamically set to match the number of electrons
   * - **Description**
     - Number of PDEP eigenvectors to use in Wfreq. They are read from previous Wstat run. This value cannot exceed n_pdep_eigen (defined in wstat_control) and is used to check the convergence of the calculation.


.. data:: qp_bandrange

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - 2-dim list of int
   * - **Default**
     - [1,2]
   * - **Description**
     - Compute the QP corrections from band qp_bandrange[0] to band qp_bandrange[1].


.. data:: macropol_calculation

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - string
   * - **Default**
     - "N"
   * - **Description**
     - Available options are:

       - "N" : None. Choice valid for isolated systems.
       - "C" : Include long-wavelength limit. Choice valid for condensed systems.


.. data:: n_lanczos

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - int
   * - **Default**
     - 30
   * - **Description**
     - Number of Lanczos chains.


.. data:: n_imfreq

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - int
   * - **Default**
     - 128
   * - **Description**
     - Number of frequecies used to sample the imaginary frequency axis in the range [0,ecut_imfreq].


.. data:: n_refreq

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - int
   * - **Default**
     - 272
   * - **Description**
     - Number of frequecies used to sample the real frequency axis in the range [0,ecut_refreq].


.. data:: ecut_imfreq

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - float
   * - **Default**
     - dynamically set to the cutoff energy of the density, read from the ground state
   * - **Description**
     - Cutoff for the imaginary frequencies (in Ry).


.. data:: ecut_refreq

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - float
   * - **Default**
     - 2.0
   * - **Description**
     - Cutoff for the real frequencies (in Ry).


.. data:: wfreq_eta

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - float
   * - **Default**
     - 0.05 / 13.6056980659
   * - **Description**
     - Energy shift of the poles (in Ry).


.. data:: n_secant_maxiter

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - int
   * - **Default**
     - 1
   * - **Description**
     - Maximum number of iterations in the secant solver.


.. data:: trev_secant

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - float
   * - **Default**
     - 0.05 / 13.6056980659
   * - **Description**
     - Convergence energy threshold (in Ry) for the secant solver.


.. data:: l_enable_lanczos

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - bool
   * - **Default**
     - True
   * - **Description**
     - If (False), then Lanczos solvers are turned off.


.. data:: l_enable_gwetot

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - bool
   * - **Default**
     - False
   * - **Description**
     - Deprecated parameter.


.. data:: o_restart_time

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - float
   * - **Default**
     - 0.0
   * - **Description**
     - Available options are:

       - If ( o_restart_time == 0 ) A checkpoint is written at every iteration of the W and G loops.
       - If ( o_restart_time >  0 ) A checkpoint is written every o_restart_time minutes in the W and G loops.
       - If ( o_restart_time <  0 ) A checkpoint is NEVER written in the W and G loops. Restart will not be possible.


.. data:: ecut_spectralf

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - 2-dim list of float
   * - **Default**
     - [-2.0,1.0]
   * - **Description**
     - Energy cutoff (in Ry) for the real frequencies. Used when wfreq_caculation contains the runlevel "P".


.. data:: n_spectralf

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - int
   * - **Default**
     - 204
   * - **Description**
     - Number of frequecies used to plot the spectral function (runlevel "P"), sampling the interval [-ecut_spectralf[0],ecut_spectralf[1]].

|

--------------
westpp_control
--------------


.. data:: westpp_calculation

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - string
   * - **Default**
     - "R"
   * - **Description**
     - Available options are:

       - "R" : Output rho, the electronic density.
       - "W" : Output the electronic wavefunctions.
       - "E" : Output the eigenpotentials.
       - "S" : Output the screened exchange constant.


.. data:: westpp_range

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - list of int
   * - **Default**
     - [1,2]
   * - **Description**
     - Range for W, E, and S run.


.. data:: westpp_format

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - string
   * - **Default**
     - "C"
   * - **Description**
     - Available options for the output fortmat are:

       - "c" : Cube.
       - "x" : Planar average yz.
       - "y" : Planar average xz.
       - "z" : Planar average xy.
       - "s" : Spherical average.


.. data:: westpp_sign

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - bool
   * - **Default**
     - False
   * - **Description**
     - If (True), then the sign of the wavefunction/eigenpotential is kept in the output file.


.. data:: westpp_n_pdep_eigen_to_use

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - int
   * - **Default**
     - 1
   * - **Description**
     - Number PDEP eigenpotentials to read/use.


.. data:: westpp_r0

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - 3-dim list of floats (a vector)
   * - **Default**
     - [0.0, 0.0, 0.0]
   * - **Description**
     - Position of the center (in a.u.) for spherical average plot.


.. data:: westpp_nr

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - int
   * - **Default**
     - 100
   * - **Description**
     - Number of points in the spherical average plot.


.. data:: westpp_rmax

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - float
   * - **Default**
     - 1.0
   * - **Description**
     - Max radius (in a.u.) for the spherical average plot.


.. data:: westpp_epsinfty

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - float
   * - **Default**
     - 1.0
   * - **Description**
     - Macroscopic relative dielectric constant. Used in the "S" runlevel.

|

--------------
server_control
--------------

.. data:: document

.. list-table::
   :widths: 10 90
   :stub-columns: 0

   * - **Type**
     - jsonizable object
   * - **Default**
     - "{}"
   * - **Description**
     - The document is serialized into a JSON string and passed to the server (see `West/Pytools/west_clientserver.py`).

|