Multiwfn forum / Separate integration of real space function for "lamba>0" & "lambda<0"

Re: Separate integration of real space function for "lamba>0" & "lambda<0"

dummy@example.com (BalabinRM) — Mon, 07 Feb 2022 11:44:39 +0000

Dear Tian Lu: It is hard for me to express my gratitude with words! Your update (2b) exceeds my expectations by 200+%. Thank you for such a rapid response - you have just saved me a few weeks of my lifetime.

Re: Separate integration of real space function for "lamba>0" & "lambda<0"

dummy@example.com (sobereva) — Sun, 06 Feb 2022 22:09:19 +0000

I just updated Multiwfn on Multiwfn website, a new option "Perform integration for subregion of some domains according to range of sign(lambda)*rho" has been added to post-processing menu of domain analysis module, see updated Section 3.200.14 of manual for detail. It is very flexible. You can directly set the subregions of the domains to be considered during integration by directly defining range of sign(lambda2)rho.

Separate integration of real space function for "lamba>0" & "lambda<0"

dummy@example.com (BalabinRM) — Sun, 06 Feb 2022 17:53:44 +0000

Dear Tian Lu: Thank you very much for a this really powerful toolbox! I am currently exploring H-bonding with 200.14 "Domain analysis" and getting some extremely pretty results. Would it be difficult for you to update this block by adding separate integration of any real space functions for "lambda2>0" and "lambda2<0" points? Currently it is done for ro^(4/3) in "Calculate q_bind index for a domain". Today I manually do the same thing for Lagrangian kinetic energy density G(r) - but it is very time consuming for my 50+ systems. If two integrals - attractive and repulsive - would appear in "Perform integration for all domains", it would greatly accelerate my project. Thank you in advance for any response and many thanks for Multiwfn.