Dear Ashkan, I'm not sure I understand your question completely, but will attempt an answer.
First thing to keep in mind is that QE (as any other DFT code) works with the Kohn-Sham single particle Hamiltonian (is that what you are looking for?), whose eigenstates are the ones that allow you to construct the ground state charge density of a system and to evaluate its total energy. Due to the Bloch theorem (i.e. to the translational invariance of crystalline solids) this Hamiltonian is block-diagonal on the k-points (crystal momentum of electrons). Also, QE uses an expansion of Kohn-Sham wavefunctions on a plane-wave basis set. So, each of these blocks of the Hamiltonian is npw x npw where npw is the number of plane-waves used in the expansion of the wavefunctions of that specific k-point. QE performs an iterative diagonalization of each block that is involves computing the action of the Hamiltonian onto the current wavefunction H |psi>. This is done in a routine called h_psi which is the driver to compute various parts of the Hamiltonian and to operate it on the wavefunction. So I guess you can look inside that routine in order to find what you need. Best regards, Matteo On Sun, Nov 13, 2016 at 11:24 PM, ashkan shekaari <[email protected]> wrote: > Dear experts, > > How, could one derive the Hamiltonian of a given system resulting in > energy eigenvalues (band structure) *through the modules or subroutines* > included in Q. E. integrated suite? > > Is there anyway for this end? > > For example, if I provide an input scf file, how could I figure out what > Hamiltonian will be used in my calculations? > > How could I make a change in the Hamiltonian of a system by manipulating > subroutines (not the input file)? > > > *--* > *Regards,* > *Ashkan Shekaari* > *Plasma Physics Research Center* > *Science and Research Branch* > *I A U, 14778-93855 Tehran, Iran.* > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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