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Augment data in scfout
Date: 2017/09/21 09:04
Name: Peter Koval   <koval.peter@gmail.com>

Dear developers,

we would like to use data created in OpenMX to organize linear response TDDFT calculations. To start our calculation we need to the shape of the pseudo-atomic orbitals, geometry, Hamiltonian and overlap, and species decomposition. The data in the current .scfout file is not sufficient because the species decomposition is missing and the shape of the orbitals is missing. I could not find this data straightforward, without digging into input file and the PAO database.

Can you add this information to the scfout file? Or create a new file with the other name, similar to scfout but with the necessary data included?

I basically missing arrays atom2specie[:], specie2chem_symbol[:], specie2nuclear_charge[:], specie2pao[specie][pao][radialpoint], specie_pao2angular_momentum[specie][pao], specie2num_pao[:] and maybe a collection of radial points for the PAOs specie2rr[specie][pao][radialpoint].

I am willing to contribute to the OpenMX along this line if this suits the OpenMX community.

Best regards,

Peter



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Re: Augment data in scfout ( No.1 )
Date: 2017/09/23 09:28
Name: T. Ozaki

Hi,

I think that all the information you need can be obtained if you touch Input_std.c
and SetPara_DFT.c. So, one can develop an interface which reads the scfout and the dat
files. Of course, putting all the information into the scfout file may lead to a more
user friendly interface. However, this might require a collaboration in some sense.

Regards,

TO
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