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EZFIO

EZFIO.cfg

The simplest way to add control parameters in the |EZFIO| directory is to create a :file:`EZFIO.cfg` file in the module. An example can be found in existing modules such as :ref:`module_hartree_fock`:

[max_dim_diis]
type: integer
doc: Maximum size of the |DIIS| extrapolation procedure
interface: ezfio,provider,ocaml
default: 15

[threshold_diis]
type: Threshold
doc: Threshold on the convergence of the |DIIS| error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
interface: ezfio,provider,ocaml
default: 0.

[thresh_scf]
type: Threshold
doc: Threshold on the convergence of the Hartree Fock energy.
interface: ezfio,provider,ocaml
default: 1.e-10

The syntax obeys the following rules:

Required

.. option::  [<provider_name>]

   The name of the provider in irp.f90 and in the EZFIO lib


.. option:: doc:<str>

   The plain text documentation


.. option:: type:<str>

   A type supported by the |OCaml| modules. The complete list of supported
   types can be obtained by::

       ei_handler.py list_supported_types



.. option:: interface:<str>

   The interface is a list of strings sepeared by ","  which can contain :

   - ``ezfio`` : to build the |EZFIO| API
   - ``provider`` : to build the corresponding providers
   - ``ocaml`` : to build the corresponding bindings in |OCaml|

If an EZFIO.cfg file is used, the compilation of the module will generate the ezfio_interface.irp.f file which contains the generated providers. This file should not be added to the repository

Optional

.. option:: default:<str>

   The default value needed if ``ocaml`` is in interface list.
   No default can be set for arrays.


.. option:: size:<str>

   The size of the variable, which is one by default (scalar).

   Examples : ``1``; ``=sum(ao_num)``; ``(ao_basis.ao_num,3)``

   .. warning::

      The module and the value are separed by a ``.`` not a ``_``.
      For example ``(determinants.n_det)``


.. option:: ezfio_name:<str>

   The name in the |EZFIO| API (by default is ``<provider_name>``)

*.ezfio_config

It is possible to directly add to the current module |EZFIO| configuration files, named with the .ezfio_config suffix. An example is in the :ref:`module_bitmask` module.

bitmasks
   N_int         integer
   bit_kind      integer
   N_mask_gen    integer
   generators    integer*8 (bitmasks_N_int*bitmasks_bit_kind/8,2,6,bitmasks_N_mask_gen)
   N_mask_cas    integer
   cas           integer*8 (bitmasks_N_int*bitmasks_bit_kind/8,2,bitmasks_N_mask_cas)