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    #1 2019-09-23 22:18:40

    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?

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    #2 2019-09-24 13:02:49

    sobereva
    Tian Lu (Multiwfn developer)
    From: Beijing
    Registered: 2017-09-11
    Posts: 1,468
    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.

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