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How to obtain the initial charge?
Date: 2019/10/21 15:58
Name: Liu Jie   <>

Dear Dr. T. Ozaki !

Would you please tell me how to obtain the initial charge.I have leared I can get it by the superposition of atomic charge density weighted by the numbers in the topic‘Initial spin charges question?’ of the forum.But I want to known the specific way to get it.Can you tell me straightfoward or where I can get the method.Your answer will be greatly appreciated!

Best regards!

Liu Jie
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Re: How to obtain the initial charge? ( No.1 )
Date: 2019/12/16 23:19
Name: T. Ozaki


As explained at

you may obtain 'filename.dden.cube' and 'filename.tden.cube' files,
which store (rho-rho_A) and rho, respectively, in the cube format, where rho is
the charge density and rho_A is the superposition of atomic charge density.

Then, using a utility tool 'diff_gcube.c' explained at

you can calculate rho_A as
% ./diff_gcube filename.tden.cube filename.dden.cube filename.Aden.cube



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