Multiwfn forum

GPrado

Member

Registered: 2022-04-08

Posts: 1

user defined real space function

Dear Multiwfn programmer.

I am interested in developing a real-space function that depends on two different wavefunctions (with the same nuclear configuration). For this purpose, I want to use Multiwfn. Could you explain me or give me some insight of how such a function may be declared into Multiwfn code?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: user defined real space function

There are many ways to realize this aim. For example, in your subroutine, you can copy the current orbital coefficients (e.g. CO or CObasa matrix) to a temporary array, and then call for example "readinfile" subroutine to read wavefunction information from another file.

subroutine "orbcorres" (subfunction 6 of main function 200) utilizes orbitals from two wavefunction files, you can take it as instance.