Top Page > Browsing

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?

Page: [1]

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 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

Page: [1]