local part potential

Asked by Jyh-Pin Chou on 2019-06-07

Hi all

I read the BigDFT-1.8.3 source code and get the gist of that subroutine "psitohpsi" calculate the Hamiltonian through the process

"sumrho" -> "exchange_and_correlation" -> "H_potential" -> "full_local_potential" -> eventually "LocalHamiltonianApplication".

If I understand correctly, in the end the denspot of "full_local_potential" includes exchange-correlation and Hartree potential.
Nonlocal part potential is constructed via psuedopotential projector "DFT_PSP_projectors_iter_apply".

My question is: where is the local part potential? how to separate local potential?

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Jyh-Pin Chou
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Launchpad Janitor (janitor) said :

This question was expired because it remained in the 'Open' state without activity for the last 15 days.

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Thierry Deutsch (thierry-deutsch) said :

Sorry for my late answer which is related to the next question.

The local potential (pseudo part) is created in bigdft/src/ionicpot.f90 in the routine CreateIonicPotential.

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Thierry Deutsch (thierry-deutsch) said :

See my answer

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Jyh-Pin Chou (jpchou) said :

I have already found the solution.
Thank you very much for the kind reply.