NWCHEM: added keyword dft to xc_functionals list. If method == "dft" #204
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let keywords handle xc functional
dgasmith
reviewed
Dec 18, 2019
| @@ -174,7 +175,8 @@ def muster_modelchem(method: str, derint: int, use_tce: bool) -> Tuple[str, Dict | |||
| ) | |||
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| elif method in _xc_functionals: | |||
| opts["dft__xc"] = method | |||
| if method != "dft": | |||
| opts["dft__xc"] = method | |||
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A slight comment here, we may want to consider reordering this so that the for looks more like the following:
elif method in _xc_functionals:
...
elif method == "dft":
....This keeps the _xc_functionals list "pure" which may make a difference down the road. There is some duplicate use_tce commands however, but may be worth it.
dgasmith
reviewed
Dec 20, 2019
| @@ -181,6 +181,9 @@ def muster_modelchem(method: str, derint: int, use_tce: bool) -> Tuple[str, Dict | |||
| else: | |||
| mdccmd = f"task dft {runtyp}\n\n" | |||
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| elif method == "dft": | |||
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Do we need the same use_tce part as above?
dgasmith
approved these changes
Dec 20, 2019
muammar
added a commit
to muammar/QCEngine
that referenced
this pull request
Jan 9, 2020
* master: (29 commits) CI for NWChem (MolSSI#212) Make sure input extras tags get to the output Added NWChem to the canonical harness tests Calls to rtdb must use all threads Remove assumption that NWChem uses original order of atoms Fixed test for cores_per_rank Correctly determine memory sizes, when MPI should be used Account for cores_per_rank when computing total ranks Added a more difficult test for the nwchem hessian Read hessian array in proper order Use pep8 variable names Rotate gradients and hessian to match input molecule Linted with black Added Hessian support and improved gradient accuracy Allow for methods that are combinations of several functionals psi4 windows version and outfile psiapi mode (MolSSI#201) NWCHEM: added keyword dft to xc_functionals list. If method == "dft" (MolSSI#204) entos: Updated QCER hash and program_overview.rst black reformatting entos: AO reordering added to unrestricted wavefunction properties ...
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Description
NWChem: added "dft" to list of exchange functionals. If method == "dft" let exchange functional be handled by keywords. Works with mixed functionals like "xc becke88 lyp". This doesn't deal with cases like 'dft__xc': 'xc vwn_1_rpa 0.19 lyp 0.81 HFexch 0.20 slater 0.80 becke88 nonlocal 0.72'.
Changelog description
NWChem: added "dft" to list of exchange functionals and let xc option be handled by keywords
Status