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Where in source code is the LCAO decomposition printed to .out file?
Date: 2020/04/24 02:37
Name: P

Hello,

I was hopping to make some custom edits to my installation of openmx, and hopefully make it print files in specific custom formats for my own use. I have been trying to find where the LCAO decomposition is printed to .out file in the source code, but can't seam to figure it out. Would anyone here know which source file dose this print to .out?

Best,
P
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Re: Where in source code is the LCAO decomposition printed to .out file? ( No.1 )
Date: 2020/04/24 02:49
Name: Naoya Yamaguchi

Hi,

You may have referred to the following:
http://www.openmx-square.org/openmx_man3.9/node92.html
and it says "if a keyword 'level.of.fileout'' is set in '2', the LCAO coefficients are added into a file 'System.Name.out'.".
So how about trying to give a value of "2" for a keyword "level.of.fileout"?

Regards,
Naoya Yamaguchi
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Re: Where in source code is the LCAO decomposition printed to .out file? ( No.2 )
Date: 2020/04/24 02:57
Name: P

Hi,

Thank you for the response.

Currently I understand how to do what you mention. LCAO decomposition is indeed printed to .out file. However, I was aiming to do custom modifications to the source code its self, and was wondering which .c file in source directory dose this print.

Best,
P
メンテ
Re: Where in source code is the LCAO decomposition printed to .out file? ( No.3 )
Date: 2020/04/24 06:38
Name: Naoya Yamaguchi

Dear P,

For example,you may find as follows:
$ grep 'LCAO coefficients for up (U) and down (D) spins' *.c
Cluster_DFT_Col.c: fprintf(fp_EV," LCAO coefficients for up (U) and down (D) spins\n\n");
Cluster_DFT_LNO.c: fprintf(fp_EV," LCAO coefficients for up (U) and down (D) spins\n\n");
Cluster_DFT_OptOrb.c: fprintf(fp_EV," LCAO coefficients for up (U) and down (D) spins\n\n");
Cluster_DFT_ScaLAPACK.c: fprintf(fp_EV," LCAO coefficients for up (U) and down (D) spins\n\n");

And, I think that "Cluster_DFT_Col.c" is the most basic.

Regards,
Naoya Yamaguchi
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Re: Where in source code is the LCAO decomposition printed to .out file? ( No.4 )
Date: 2020/04/24 06:17
Name: P

Hi Naoya Yamaguchi,

This is very helpful. I should have thought of grep to seartch the files, but I was silly and didn't think about it.

Thank you very much! Stay safe in these trying times.

Best,
Peter
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