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.openmxsquare.org/openmx_man3.9/node213.html
Regards,
TO

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?

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
