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

[ghifi37]

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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