Multiwfn forum

cjguerra31

Member

Registered: 2019-09-23

Posts: 1

Code for field electron density calculation

Kind regards, I am interested in writing a code to analyze the topology of a specific field is the inverse of ellipticity, how could I include a subroutine in the source code of Multiwfn for this purpose?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Code for field electron density calculation

If you want to perform topology analysis via main function 2 for inverse of ellipticity of electron density, the easiest way is

(1) Insert a new line "if (iuserfunc==9999) userfunc=1/densellip(x,y,z,1)" to "function userfunc" part of function.f90
(2) Compile the source code
(3) Set "iuserfunc" in settings.ini to -9999
(4) Boot up Multiwfn and load your file, in the main function 2, select option -11, choose "100 User-defined real space function"

Then you can use various options to search critical points, generate topology paths and so on.