Interface to dftd4

[sunqm]

See relevant discussions in
pyscf/pyscf#983
dftd4/dftd4#107

[awvwgk]

Trying to implement an interface like provided here in awvwgk/simple-dftd3#17, if this works as expected I can implement it for DFT-D4 as well. The linked implementation in dftd3.pyscf should provide a drop-in replacement of pyscf.dftd3.itrf.

This interface could be forwarded here using

# pyscf.dftd3
import dftd3.pyscf as itrf
dftd3 = itrf.dftd3
grad = itrf.grad

Only feature not supported is DFT-D2.

[gkc1000]

Looks interesting - perhaps you might be interested in the upcoming pyscf developer's meeting (see link on pyscf github page).

…

On Sat, Apr 30, 2022 at 1:10 PM Sebastian Ehlert ***@***.***> wrote: Trying to implement an interface like provided here in awvwgk/simple-dftd3#17 <awvwgk/simple-dftd3#17>, if this works as expected I can implement it for DFT-D4 as well. The linked implementation should provide a drop-in replacement of pyscf.dftd3 when imported as: import dftd3.pyscf as itrfdftd3 = itrf.dftd3grad = itrf.dftd3 — Reply to this email directly, view it on GitHub <#3 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AAN5NREROKANYNQOEA6AHUTVHWHSBANCNFSM47AQUI5Q> . You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>

[awvwgk]

Should be usable now, instructions for dftd3.pyscf and dftd4.pyscf are up now. Since the change affects only the Python bindings the latest trunk can be built against the binary distribution from conda-forge for testing as described in the linked README files.

I can send a patch to forward the DFT-D4 / DFT-D3 integration here or update the pyscf.org webpage to directly point to the upstream repositories. Any preferences?

[sunqm]

Since the dftd3 dftd4 pyscf interface is available, can I disable this extension and add a message to redirect to the dftd3 and dftd4 native modules? @awvwgk

[jeanwsr]

I think we still need a wrapper to provide the total energy and grad -- with simple-dftd3 you only get the part from d3. Thus users can do something like mf = to_dftd3(mf). That's what ajz34/vdw do (including wrapper for dftd4).

We are planning to contribute that to pyscf-forge.

[awvwgk]

This wrappers are already provided in both dftd4.pyscf and dftd3.pyscf by using the energy and grad functions:

>>> from pyscf import gto, scf
>>> import dftd3.pyscf as d3
>>> mol = gto.M(
...     atom="""
...          O  -1.65542061  -0.12330038   0.00000000
...          O   1.24621244   0.10268870   0.00000000
...          H  -0.70409026   0.03193167   0.00000000
...          H  -2.03867273   0.75372294   0.00000000
...          H   1.57598558  -0.38252146  -0.75856129
...          H   1.57598558  -0.38252146   0.75856129
...          """
... )
>>> grad = d3.energy(scf.RHF(mol)).run().nuc_grad_method()
converged SCF energy = -149.947191000075

Or are you looking for something else?

[jeanwsr]

This wrappers are already provided in both dftd4.pyscf and dftd3.pyscf by using the energy and grad functions:

>>> from pyscf import gto, scf
>>> import dftd3.pyscf as d3
>>> mol = gto.M(
...     atom="""
...          O  -1.65542061  -0.12330038   0.00000000
...          O   1.24621244   0.10268870   0.00000000
...          H  -0.70409026   0.03193167   0.00000000
...          H  -2.03867273   0.75372294   0.00000000
...          H   1.57598558  -0.38252146  -0.75856129
...          H   1.57598558  -0.38252146   0.75856129
...          """
... )
>>> grad = d3.energy(scf.RHF(mol)).run().nuc_grad_method()
converged SCF energy = -149.947191000075

Or are you looking for something else?

You are right. I didn't notice that dftd3.pyscf has already provided this wrapper.