Comments (3)
I added a check for r2SCAN-3c before get_rational_damping
collects the damping parameters (including s9
, so we set it before). This way, we do not break the API of new_d4_model
, which is not necessary for a single functional in my opinion. The additional code also checks if --zeta
or --mbdscale
are set via command line, so they can still be overwritten for r2SCAN-3c, i.e., command line arguments have priority.
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I added the D4 parameters for both functionals (#220).
However, for r2SCAN-3c, two parameters of the charge-scaling function ("ga": 2.00, "gc": 1.00) as well as the MBD-scaling ("s9": 2.0) must be modified. These cannot be set internally, but must be specified via the command line interface (--mbdscale 2.0 --zeta 2.0 1.0
). Should we just leave that to the user?
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I think it would be confusing for the end user if specifying -f r2scan
didn't result in the correct D4 parameters/model.
It seems like s9
could be modified internally around here: https://github.com/dftd4/dftd4/blob/main/src/dftd4/param.f90#L210
Essentially, just checking for the functional id for any special cases where s9
should be modified and setting it before get_d4eeq_*_parameters
is called.
Updating ga
and gc
is a little trickier. If changing the D4 model parameters is something that will be done more often for later functionals, it would maybe make sense to have new_d4_model
accept a method argument as well. But if we assume this is a one off case, then just checking for the method before the call to new_d4_model
in the app and replacing ga
and gc
would be enough.
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Related Issues (20)
- The 3.6.0 release isn't on PYPI HOT 4
- Failed to build VASP 6.2.1 with DFT-D4 3.6.0 using ifort 2023.1.0 HOT 2
- Failed to link targets when building VASP+DFTD4 HOT 5
- Segfault when structure is large HOT 4
- Segfault when above ~700 atoms using ASE HOT 5
- Do vasp implementations of DFT-D3 and D4 contain the ATM three-body term? HOT 2
- Non-zero D4 interaction energy in dissociation limit HOT 7
- Spurious forces for PdAg system HOT 3
- Changes from older version of dftd4 HOT 1
- Duplicate `-qopenmp` flag in dftd4.pc file. HOT 4
- Inquiry on Fortran Compiler Version Matching Requirements for Building Vasp with dftd4 Support. HOT 1
- About the `Skipped` testing examples. HOT 1
- About the directory `libdftd4.a.p`. HOT 1
- Applying vdW Dispersion Correction in DFPT Calculations with DFT-D4. HOT 1
- ld is unable to find library during linking process
- D4 dispersion with B97D functional HOT 1
- Energy is changing depending on number of OMP_THREADS HOT 5
- Trouble building using AOCC compilers on AMD EPYC processors (NERSC Perlmutter) HOT 4
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