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113 lines
2.6 KiB
ReStructuredText
113 lines
2.6 KiB
ReStructuredText
=====
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EZFIO
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=====
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EZFIO.cfg
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=========
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The simplest way to add control parameters in the |EZFIO| directory is to create a
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:file:`EZFIO.cfg` file in the module. An example can be found in existing modules
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such as :ref:`module_hartree_fock`::
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[max_dim_diis]
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type: integer
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doc: Maximum size of the |DIIS| extrapolation procedure
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interface: ezfio,provider,ocaml
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default: 15
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[threshold_diis]
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type: Threshold
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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.
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interface: ezfio,provider,ocaml
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default: 0.
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[thresh_scf]
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type: Threshold
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doc: Threshold on the convergence of the Hartree Fock energy.
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interface: ezfio,provider,ocaml
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default: 1.e-10
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The syntax obeys the following rules:
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Required
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--------
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.. option:: [<provider_name>]
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The name of the provider in irp.f90 and in the EZFIO lib
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.. option:: doc:<str>
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The plain text documentation
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.. option:: type:<str>
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A type supported by the |OCaml| modules. The complete list of supported
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types can be obtained by::
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ei_handler.py list_supported_types
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.. option:: interface:<str>
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The interface is a list of strings sepeared by "," which can contain :
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- ``ezfio`` : to build the |EZFIO| API
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- ``provider`` : to build the corresponding providers
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- ``ocaml`` : to build the corresponding bindings in |OCaml|
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If an ``EZFIO.cfg`` file is used, the compilation of the module will generate
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the ``ezfio_interface.irp.f`` file which contains the generated providers.
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This file should not be added to the repository
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Optional
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--------
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.. option:: default:<str>
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The default value needed if ``ocaml`` is in interface list.
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No default can be set for arrays.
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.. option:: size:<str>
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The size of the variable, which is one by default (scalar).
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Examples : ``1``; ``=sum(ao_num)``; ``(ao_basis.ao_num,3)``
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.. warning::
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The module and the value are separed by a ``.`` not a ``_``.
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For example ``(determinants.n_det)``
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.. option:: ezfio_name:<str>
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The name in the |EZFIO| API (by default is ``<provider_name>``)
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\*.ezfio_config
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===============
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It is possible to directly add to the current module |EZFIO| configuration
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files, named with the ``.ezfio_config`` suffix. An example is in the
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:ref:`module_bitmask` module.
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.. code:: text
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bitmasks
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N_int integer
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bit_kind integer
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N_mask_gen integer
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generators integer*8 (bitmasks_N_int*bitmasks_bit_kind/8,2,6,bitmasks_N_mask_gen)
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N_mask_cas integer
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cas integer*8 (bitmasks_N_int*bitmasks_bit_kind/8,2,bitmasks_N_mask_cas)
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