CDFT forces based on Hirshfeld partitioning of the electron density#2111
Merged
hfp merged 30 commits intocp2k:masterfrom May 17, 2022
Merged
CDFT forces based on Hirshfeld partitioning of the electron density#2111hfp merged 30 commits intocp2k:masterfrom
hfp merged 30 commits intocp2k:masterfrom
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This update will allow for CDFT force calculations to be performed with Hirshfeld partitioning of the electron density, which provides a more robust description of atomic charges than Becke partitioning
…llocate_pgf_product()
…for new CDFT implementation
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Thanks for contributing! There seems to be a minor build issue and could you please run |
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( I have launched the PSMP based tests on top of the default checks and there are some issues. ) |
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Thank you both for your help. This is my first time submitting a pull request, so apologies for some of the basic errors. The tests look like they’re running fine now |
This was referenced May 17, 2022
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…p2k#2111) This update will allow for CDFT force calculations to be performed with Hirshfeld partitioning of the electron density, which provides a more robust description of atomic charges than Becke partitioning.
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This update allows for CDFT force calculations to be performed with Hirshfeld partitioning of the electron density, which provides a more robust description of atomic charges than Becke partitioning. A paper based on this implementation has recently been accepted in the Journal of Chemical Theory and Computation: Ahart, C. S., Rosso, K. M. & Blumberger, J. Implementation and validation of constrained density functional theory forces in the CP2K package. Accepted (2022).
The changes are to the files: input_cp2k_dft.F, qs_cdft_types.F, qs_cdft_utils.F and qs_cdft_methods.F. I have added a new regtest for the force implementation in regtest-cdft-hirshfeld-3.