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Can we calculate only overlap matrix without SCF calculation?
Date: 2021/07/20 08:47
Name: RK

I think the overlap matrix is defined by only a two-body PAO integral term, so maybe we can calculate only the overlap matrix without SCF calculation.

Can I do such a thing using OpenMX?
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Re: Can we calculate only overlap matrix without SCF calculation? ( No.1 )
Date: 2021/07/20 10:57
Name: T. Ozaki

Hi,

The scfout file storing the overlap matrix can be obtained by setting
scf.maxIter 1
HS.fileout on

See also http://www.openmx-square.org/openmx_man3.9/node213.html

Regards,

TO

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Re: Can we calculate only overlap matrix without SCF calculation? ( No.2 )
Date: 2021/08/02 17:42
Name: RK

Thank you for the reply!

I'm sorry I mentioned the "SCF".
I exactly want to know how to calculate only Overlap Matrix without calculating Hamiltonian terms.

I read some code and found the "Set_OLP_Kin". Is this what I want?
If true, How to treat input files? Should I modify DFT.c?
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Re: Can we calculate only overlap matrix without SCF calculation? ( No.3 )
Date: 2021/08/02 20:22
Name: Naoya Yamaguchi

Dear RK,

>I read some code and found the "Set_OLP_Kin". Is this what I want?
Yes. What you want is evaluated at L719.

>If true, How to treat input files? Should I modify DFT.c?
The easiest way is Prof. Ozaki's suggestion.
If you modified `DFT.c` anyway, you could add
SCF2File("write",argv[1]);
MPI_Abort(MPI_COMM_WORLD, 1);
after L225:
time1 = Set_OLP_Kin(OLP,H0);

`SCF2File` is a function to make an scfout file.

Regards,
Naoya Yamaguchi
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