From time to time, I need to calculate electron charge difference that is tabulated on a regular 3D grid. Common examples in my field will be Gaussian .cube files or VASP CHGCAR files. One can find some scripts, tools and programs that can do this in one way or another. In my case, again, I need something slightly different and... Well, doing it with awk is so simple that I never use other tools but the one I will mention here. With small changes I am able to subtract 6 files at the same time, and since the files tend to be large, I keep them compressed.Thursday, April 21, 2016
VASP CHGCAR difference and 2D plane cut through it
This post content is a copy from my awk workshop "Case studies" section.
From time to time, I need to calculate electron charge difference that is tabulated on a regular 3D grid. Common examples in my field will be Gaussian .cube files or VASP CHGCAR files. One can find some scripts, tools and programs that can do this in one way or another. In my case, again, I need something slightly different and... Well, doing it with awk is so simple that I never use other tools but the one I will mention here. With small changes I am able to subtract 6 files at the same time, and since the files tend to be large, I keep them compressed.
From time to time, I need to calculate electron charge difference that is tabulated on a regular 3D grid. Common examples in my field will be Gaussian .cube files or VASP CHGCAR files. One can find some scripts, tools and programs that can do this in one way or another. In my case, again, I need something slightly different and... Well, doing it with awk is so simple that I never use other tools but the one I will mention here. With small changes I am able to subtract 6 files at the same time, and since the files tend to be large, I keep them compressed.
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