quemb.molbe.mf_interfaces.orca_interface.OrcaArgs¶

class quemb.molbe.mf_interfaces.orca_interface.OrcaArgs(*, n_procs=1, memory_MB=4000, simple_keywords, blocks)¶

Use to pass information to ORCA. Follows the ORCA python interface. (https://www.faccts.de/docs/opi/1.0/docs/index.html)

You can use the get_orca_basis() function to translate a pyscf basis label to ORCA A “normal” Hartree Fock calculation can be invoked via

>>> OrcaArgs(
>>>     simple_keywords=[],
>>>     blocks=[BlockBasis(basis=get_orca_basis(mol))],
>>> )

While a RIJK calculation with parallelisation would be:

>>> from opi.input.blocks.block_basis import BlockBasis
>>> from opi.input.simple_keywords import Approximation, SimpleKeyword
>>> OrcaArgs(
>>>     n_procs=4,
>>>     memory_MB=16000,
>>>     simple_keywords=[Approximation.RIJK],
>>>     blocks=[
>>>         BlockBasis(basis=get_orca_basis(mol), auxjk=SimpleKeyword("def2/jk"))
>>>     ],
>>> )

Note that memory is for each core in MBs. i.e., you need physical memory of at least n_procs x memory (in MB). See: (https://www.faccts.de/docs/orca/6.0/manual/contents/structure.html#global-memory-use)

Attributes

n_procs: Final[int]¶

memory_MB: Final[int]¶

simple_keywords: Final[Sequence[SimpleKeyword]]¶

blocks: Final[Sequence[Block]]¶

Methods

__init__(*[, n_procs, memory_MB])

Method generated by attrs for class OrcaArgs.