Commit a84c782d authored by Matthias Redies's avatar Matthias Redies

more output

parent 89bf54de
......@@ -34,12 +34,11 @@ CONTAINS
END SUBROUTINE calc_kinEnergyDen_pw
SUBROUTINE calc_kinEnergyDen_mt(EnergyDen_RS, vTot_rs, vTot0_rs, core_den_rs, val_den_rs, &
atm_idx, nsp, kinEnergyDen_RS)
kinEnergyDen_RS)
USE m_juDFT_stop
USE m_juDFT_string
implicit none
REAL, INTENT(in) :: EnergyDen_RS(:,:), vTot_rs(:,:), vTot0_rs(:,:), core_den_rs(:,:), val_den_rs(:,:)
INTEGER, intent(in) :: atm_idx, nsp
REAL, INTENT(inout) :: kinEnergyDen_RS(:,:)
#ifdef CPP_LIBXC
......@@ -238,8 +237,9 @@ CONTAINS
cell, den%pw, tmp_grad, den_rs)
CALL finish_pw_grid()
xcpot%kinED%is = ED_RS - vTot_RS * den_RS
call calc_kinEnergyDen_pw(ED_rs, vTot_rs, den_rs, xcpot%kinED%is)
!xcpot%kinED%is = ED_RS - vTot_RS * den_RS
xcpot%kinED%set = .True.
end subroutine set_kinED_is
......@@ -307,7 +307,9 @@ CONTAINS
CALL mt_to_grid(xcpot, input%jspins, atoms, sphhar, &
val_den%mt(:,0:,n,:), n, tmp_grad, val_den_rs)
xcpot%kinED%mt(:,:,loc_n) = ED_RS - (vTot0_rs * core_den_rs + vTot_rs * val_den_rs)
call calc_kinEnergyDen_mt(ED_RS, vTot_rs, vTot0_rs, core_den_rs, val_den_rs, &
xcpot%kinED%mt(:,:,loc_n))
!xcpot%kinED%mt(:,:,loc_n) = ED_RS - (vTot0_rs * core_den_rs + vTot_rs * val_den_rs)
enddo
xcpot%kinED%set = .True.
CALL finish_mt_grid()
......
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