[CP2K-user] [CP2K:19256] Re: About the Block Localized Wave Functions in CP2K

[Jürg Hutter]

I think it is call S-ALMO in CP2K. have a look at this regtest

tests/QS/regtest-almo-2/s-almo-no-deloc.inp

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of ghifi37 <ghifi37 at gmail.com>
Sent: Thursday, September 14, 2023 4:42 PM
To: cp2k
Subject: Re: [CP2K:19256] Re: About the Block Localized Wave Functions in CP2K

Thank you for your response, Jürg! I've read this slide, but it is about ALMO, not BLW.
Do you know whether the official CP2K code includes the BLW-EDA routine?

On Tuesday, September 12, 2023 at 4:58:13 PM UTC+8 Jürg Hutter wrote:
Hi

maybe this helps, although it is some years old.

https://pc2.uni-paderborn.de/fileadmin/pc2/cp2k_workshop/almo.pdf

regards
JH

________________________________________
From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of ghifi37 <ghi... at gmail.com>
Sent: Saturday, September 9, 2023 4:36 PM
To: cp2k
Subject: [CP2K:19238] Re: About the Block Localized Wave Functions in CP2K

I checked the CP2K literature "CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations", and found:

[Screenshot from 2023-09-09 22-32-33.png]

[Screenshot from 2023-09-09 22-34-35.png]

Does it mean that CP2K supports BLW-EDA officially?

On Saturday, September 9, 2023 at 9:02:18 PM UTC+8 ghifi37 wrote:
Hello all,

It's said that the energy decomposition analysis based on block localized wave functions (BLW-EDA) has been implemented in CP2K in the literature "Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by Block Localized Wave Functions(DOI: 10.1021/acs.jctc.8b00957)". However, I failed to find anything about BLW-EDA in the CP2K manual or groups except something about ALMO.
Would you please advise me on some keywords about BLW-EDA in the input file for CP2K? Anything is welcome!

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