Nexus: added capability to run self-consistent DFT+U+V in QE > 7.1 #4528
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Proposed changes
QE has significantly updated hubbard input syntax in ver. => 7.1. This PR adds capability to run DFT+U and +V calculations using Nexus with QE=>7.1. In addition to providing the Hubbard card in pw.x input, Pwscf class in Nexus is also modified to receive 'hubbard_parameters' as a result from a previous calculation. Thanks to this update, self-consistent DFT+U+V calculations can be performed in Nexus. For the self consistent DFT+U+V calculations, Nexus delegates work to the linear response code, hp.x, in the QE distribution. A temporary example of self-consistent U+V calculations is given for C-diamond. Currently, QE7.1 distribution is not supported under external_codes in QMCPACK, but I think pw2qmcpack.x converter from earlier versions should be able to work using wavefunctions generated with ver. =>7.1.
I have noted some quirks with the DFT+U+V code in QE7.1, but I have learned that these are fixed in the development version and will be published in QE7.2 soon:
What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
macOS Monterey 12.6.3, Python 3.9.13
Checklist