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Meaning of FNAN[Gc_AN]
Date: 2020/11/12 16:51
Name: hou   <zhufhou@hotmail.com>

I want to print out the momentum matrix elements (MME_allorb in "NabraMatrixElements.c" and MME in "Calc_optical.c") into a text file tat will be further post-processed.

In "NabraMatrixElements.c" there are several lines to print out the <psi_i_alpha| nabla_x | psi_j_beta>, i.e., MME_allorb, however, it is diffcult to understand the meaning of "FNAN[Gc_AN]" variable. As "FNANI" defined in many subroutines of openmx, what is the meaning of this variable? I cann't find any comments about it from the source code. If someone know it, please give me some hints. Thanks!
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Re: Meaning of FNAN[Gc_AN] ( No.1 )
Date: 2020/11/12 18:20
Name: Naoya Yamaguchi

Hi,

"FNAN[Gc_AN]" means the number of atoms, in cells including copied cells, whose PAOs overlap with PAOs of atom Gc_AN.

Regards,
Naoya Yamaguchi
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Re: Meaning of FNAN[Gc_AN] ( No.2 )
Date: 2020/11/12 19:01
Name: hou  <zhufhou@hotmail.com>

Hi, Yamaguchi-san,

Thank you very much for your reply.

For the "Si2_k1xk1xk1.dat" provided in the "work/cddf_example" of openmx3.9 source code, it contains two Si atoms in the primitive unit cell and uses "s2p2d1" PAOs. From the output of test calculations of this example, I found that the loop of FAN[i] started from 0 to 86. In this case, each Si atom uses 13 (2 s + 6 p + 5 d) PAOs. Accroding to your reply, I still cann't figure out how I could get 86 for FAN[i]. Could you please explain it more? By the way, how is the number of atoms in copied cell defined? Thanks!

Regards,
Hou
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Re: Meaning of FNAN[Gc_AN] ( No.3 )
Date: 2020/11/12 22:29
Name: T. Ozaki

Hi,

Please take a look at the page 41 of the following PDF file:
http://www.openmx-square.org/workshop/meeting15/OpenMX_Structure.pdf

Regards,

TO
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Re: Meaning of FNAN[Gc_AN] ( No.4 )
Date: 2020/11/13 09:19
Name: hou  <zhufhou@hotmail.com>

Dear Prof. Ozaki,

Thank you very much for your reply.

Now it is very clear to me.

Regards
Hou
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