Multiwfn forum

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)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

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.