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qp2/docs/source/programmers_guide/ezfio.rst

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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.
.. code:: text
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)