mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 19:43:32 +01:00
113 lines
2.6 KiB
ReStructuredText
113 lines
2.6 KiB
ReStructuredText
=====
|
|
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)
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|