[QE-developers] nonlinear core correction in phonon codes
H. Lee
hjunlee at gmail.com
Thu Mar 26 16:35:17 CET 2020
Dear all:
I have one simple and silly question on the nonlinear core correction in
phonon codes.
The subroutine of dvqpsi_us takes care of the contribution of the local
part of pseudopotential to dvscf.
However, in most parts except for zstar_eu.f90, when calling dvqpsi_us the
contribution due to the nonlinear core correction is not included; the
third argument of dvqpsi_us controls the inclusion of this correction.
elphon.f90: CALL *dvqpsi_us* (ik, u (1, mode), .FALSE., becp1,
alphap)
ep_matrix_element_wannier.f90: CALL *dvqpsi_us* (ik, u (1, mode),
.FALSE., becp1, alphap)
raman_mat.f90: call *dvqpsi_us* (ik, uact (1, imod),.false., becp1,
alphap)
raman_mat.f90: call *dvqpsi_us* (ik, uact (1, imod),.false.,
becp1, alphap )
solve_linter.f90: call *dvqpsi_us* (ik, u (1,
mode),.false., becp1, alphap )
solve_linter.f90: call *dvqpsi_us* (ik, u (1,
mode),.false., becpt, alphapt)
zstar_eu.f90: call *dvqpsi_us* (ik, u (1, mode), .not.okvan,
becp1, alphap)
Is there a specific reason to not include this correction?
Or is this correction added in other parts of the code?
Sincerely,
Hyungjun Lee
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