[CP2K-user] [CP2K:20954] DC-DFT; ADMM with Non-Hybrid DFA

[Jürg Hutter]

Hi

yes, looks good to me.
I just submitted a patch, so now all possible combinations of functionals with ADMM approximations
will be possible (including  hybrid(ADMM)@GGA)

fun(A)@ fun(B) means: use functional B to calculate a Kohn-Sham density and then evaluate the energy
                                     using functional A.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Will Borrelli <will.roccob at gmail.com>
Sent: Thursday, December 5, 2024 4:52 PM
To: cp2k
Subject: Re: [CP2K:20952] DC-DFT; ADMM with Non-Hybrid DFA

JH,

Thank you for the reply, I will give that a go. I would also like to verify that my setup (see newly attached file - efp_pb0.inp) is correct for doing PBE0(admm)@HF(ADMM). The calculation seems to be working as expected but I would like to verify. Also, just to make sure I understand, your possibilities mean:

GGA at GGA: GGA functional corrected with GGA density
GGA at hybrid(ADMM): GGA functional corrected with hybrid density with ADMM used
hybrid(ADMM)@hybrid(ADMM): hybrid functional with ADMM corrected with hybrid density with ADMM

Best,
Will

On Thursday, December 5, 2024 at 5:01:51 AM UTC-8 Jürg Hutter wrote:
Hi

let's use the following nomenclature for DC-DFT : SCAN at HF means use SCAN on top of HF density.

Your input suggests you want to do LDA at HF(ADMM).
For this to work you have to set ADMM to false in the ENERGY_CORRECTION section, and to avoid later problems
change the ADMM section to

&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC PBEX
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END AUXILIARY_DENSITY_MATRIX_METHOD

BTW the following combinations are currently possible with CP2K

GGA at GGA
GGA at hybrid(ADMM)
hybrid(ADMM)@hybrid(ADMM)

what is not working (due to a bug) is hybrid(ADMM)@GGA

regards
JH

________________________________________
From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Will Borrelli <will.... at gmail.com>
Sent: Thursday, December 5, 2024 3:08 AM
To: cp2k
Subject: [CP2K:20946] DC-DFT; ADMM with Non-Hybrid DFA

Hi all,
I am trying to implement DC-DFT using the ENERGY_CORRECTION feature. I want to do this using both a hybrid functional and a non-hybrid functional, but my system is too large to do this without ADMM. By doing ADMM T in the ENERGY_CORRECTION section with the hybrid functional everything works, but when I try this with the non-hybrid it does not. I get an error that ADMM can't work if there is no HF section within XC, which of course I do not have since the XC functional is not a hybrid. I do have a HF section under my ENERGY_CORRECTION section (see attached input file).

Thanks in advance for any guidance.


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