<![CDATA[Multiwfn forum / user defined real space function]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=657 The most recent posts in user defined real space function. Fri, 08 Apr 2022 07:25:14 +0000 FluxBB <![CDATA[Re: user defined real space function]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2425#p2425

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.

dummy@example.com (sobereva) Fri, 08 Apr 2022 07:25:14 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2425#p2425
<![CDATA[user defined real space function]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2424#p2424

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?

dummy@example.com (GPrado) Fri, 08 Apr 2022 03:03:00 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2424#p2424
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