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FHI-aims
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.. py:class:: FHIaims
This interface supports energy and gradient evaluations with the
`FHI-aims `_ electronic structure package.
An FHI-aims :ref:`Theory ` object can be specified as follows::
my_frag = Fragment(...)
my_theory = FHIaims(frag=my_frag,
settings='fhiaims.settings',
basis='fhiaims.basis',
...)
which would then be called as ``theory=my_theory`` in subsequent tasks
(see: `\ `_).
Note the FHI-aims interface is currently a prototype with most
settings contained in the ``settings`` file which you must provide
separate to the main input. This will change in future versions of
ChemShell.
Compilation
===========
The FHI-aims interface can be soft-coded (working via a system call) or
hard-coded as a library, as outlined in the ``INSTALL`` instructions.
When building the executable to use via the soft-coded interface, ChemShell will
search for ``aims.x`` in the directories of the ``$PATH`` environment variable.
One can create a link to the datestamped executable with this generic name by
setting ``set(TARGET_NAME aims.x CACHE STRING "")`` in the CMake compilation;
for a Makefile build, this link is generated automatically.
General options
===============
.. py:attribute:: settings
File containing settings in FHI-aims input format.
.. py:attribute:: basis
:noindex:
File containing basis set definition in FHI-aims format.