L-PDFT Nuclear Gradients #43
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…e into lpdft-grad
…w since they are not zero for fully variational case..
Signed-off-by: Matthew Hennefarth <matthew.hennefarth@gmail.com>
…e into lpdft-grad
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@matthew-hennefarth Will you submit the work to peer reviewed journals? If so, should we wait for the DOI and cite that in the code? |
Yes, it is submitted to a peer reviewed journal. We can wait for the DOI and add the citation once it is published. |
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@sunqm added the DOI for L-PDFT Analytical gradients and fixed all merge conflicts. |
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Analytic nuclear gradients for linearized pair-density functional theory based on a SA-CASSCF wave function. Theory and details as described in arXiv, 2401.12933.
Note, currently does not support density fit integrals, mixed solvers comprised of states from different spin states, or hybrid functionals. The mcpdft/README.md has been updated and tests have also been included.