Multiwfn forum
Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com
You are not logged in.
- Topics: Active | Unanswered
#1 2023-01-12 07:25:50
- arstdy1128
- Member
- Registered: 2023-01-12
- Posts: 1
Using LIBRETA library with fuzzy atom analysis
Dear developer,
On the fuzzy atom analysis, calculating integrals involving ESP is significantly slow compared with other functions (e.g. output and plot specific property within a spatial region)
While looking the source code, I found that the variable activating the use of LIBRETA library, if_initlibreta, is not activated when calculating on the fuzzy atom unlike others.
Can I just use that library in the fuzzy atom analysis by just adding 'call doinitlibreta' in the source code before calculation, or is there any fundamental reason that LIBRETA cannot be used in the fuzzy atom analysis?
Thank you for reading.
Last edited by arstdy1128 (2023-01-12 07:26:35)
Offline
#2 2023-01-13 01:00:25
Re: Using LIBRETA library with fuzzy atom analysis
In principle you can call doinitlibreta before using fuzzy analysis function to accelerate ESP calculation via activating libreta ESP code. This was not implemented in current official release and tested, because this combination is rarely used. If you find the result is identical to the default case, please feel free to use your modified code.
Offline