FHI-aims

class FHIaims

This interface supports energy and gradient evaluations with the FHI-aims electronic structure package.

An FHI-aims 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: <class Tasks>).

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

settings

File containing settings in FHI-aims input format.

basis

File containing basis set definition in FHI-aims format.