Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
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I see what you mean by cube files. I am not dealing with cube files, i am exporting as a .txt file.
Hello,
I just cant seem to compile the file. I keep getting errors during the make process. I am trying to figure out how to resolve this.
I want to avoid making three files as I will be doing my own processing on the information. It would simplify my workflow by limiting I/O operations by putting all information into one file per instance of Multiwfn running. If this isn't possible then I will stick to trying to get the previous functions to run.
I am curious if there another way to script getting this information from Main function menu, function 1 where you get "Components of gradient in x/y/z are:"
Thank you for the quick response last time.
Hello,
I am a big fan of your work and use it constantly. Thank you for all your hard work!
I have recently come across an issue of my own. I need a compute the gradient components of the electron density (grad_x, grad_y, grad_z) on and input grid I feed into Multiwfn. I am have tried going through the "Modifying source code
of Multiwfn" and am trying to build Multiwfn from source after adding the following userfunc:
case (6000)
userfunc=fgrad(x,y,z,'x')
case (6001)
userfunc=fgrad(x,y,z,'y')
case (6002)
userfunc=fgrad(x,y,z,'z')
However since this is all new to me I am coming across some errors. Hopefully I can figure this out soon. However this would be a little inefficient form my needs as I will potentially be processing thousands of grids at a given instance. I want to avoid creating 3 separate grid files per grid file.
I am a little unclear on how to add my own functions for your pdf. I am trying to figure this out. I have two questions here.
1) Do you have any more tutorials that might go a little more in depth about modifying Multiwfn source code?
2) Is there an already existing function that I am unaware of that can out put the x, y, z, grad_x, grad_y, grad_z?
Thank you for your time
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