Commit e81850ca authored by Samuel Poncé's avatar Samuel Poncé

New implementation of the WS vectors in EPW

The new implementation relies on Wannier centers positions and is
triggered with the input variable "use_ws == .true."
When false, recover the old behavior.
No test has been added yet for this.

The update of the epw_polar test epw2 and epw3 is because of the
removal in EPW of the exponential look-up table which slightly change
numerical results.
parent 5f325093
......@@ -49,7 +49,7 @@
restart, restart_freq, prtgkk, nel, meff, epsiHEG, &
scatread, restart, restart_freq, restart_filq, &
lphase, omegamin, omegamax, omegastep, n_r, lindabs,&
mob_maxiter
mob_maxiter, use_ws
USE elph2, ONLY : elph
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
......@@ -132,6 +132,7 @@
CALL mp_bcast (prtgkk , meta_ionode_id, world_comm)
CALL mp_bcast (lphase , meta_ionode_id, world_comm)
CALL mp_bcast (lindabs , meta_ionode_id, world_comm)
CALL mp_bcast (use_ws , meta_ionode_id, world_comm)
!
! integers
!
......
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......@@ -59,7 +59,7 @@
scattering_0rta, longrange, shortrange, scatread, &
restart_filq, prtgkk, nel, meff, epsiHEG, lphase, &
omegamin, omegamax, omegastep, n_r, lindabs, &
mob_maxiter
mob_maxiter, use_ws
USE elph2, ONLY : elph
USE start_k, ONLY : nk1, nk2, nk3
USE constants_epw, ONLY : ryd2mev, ryd2ev, ev2cmm1, kelvin2eV
......@@ -108,7 +108,7 @@
wannierize, dis_win_max, dis_win_min, dis_froz_min, dis_froz_max, &
num_iter, proj, bands_skipped, wdata, iprint, write_wfn, &
wmin, wmax, nw, eps_acustic, a2f, nest_fn, plselfen, &
elecselfen, phonselfen, &
elecselfen, phonselfen, use_ws, &
rand_q, rand_nq, rand_k, rand_nk, specfun_pl, &
nqf1, nqf2, nqf3, nkf1, nkf2, nkf3, &
mp_mesh_k, mp_mesh_q, filqf, filkf, ephwrite, &
......@@ -284,6 +284,7 @@
! epsiHEG : Dielectric constant at zero doping
! lphase : If .true., fix the gauge on the phonon eigenvectors and electronic eigenvectors - DS
! mob_maxiter : Maximum number of iteration for the IBTE.
! use_ws : If .true., use the Wannier-center to create the Wigner-Seitz cell.
!
! Added by Manos Kioupakis
! omegamin : Photon energy minimum
......@@ -480,6 +481,7 @@
n_r = 1.d0
lindabs = .false.
mob_maxiter= 50
use_ws = .false.
!
! reading the namelist inputepw
!
......
......@@ -246,6 +246,8 @@
!! if .true. then fix the gauge when diagonalizing the interpolated dynamical matrix and electronic Hamiltonian.
LOGICAL :: lindabs
!! if .true., perform phonon-assisted absorption calculations
LOGICAL :: use_ws
!! if .true., use Wannier-centers to compute the Wigner-Seitz cell.
!
! Superconductivity
LOGICAL :: ephwrite
......
......@@ -290,6 +290,11 @@
weight = pi * wqf(iq) * ( (wgkq+wgq)*w0g1 + (one-wgkq+wgq)*w0g2 )
!
sigmai_all(ibnd,ik+lower_bnd-1) = sigmai_all(ibnd,ik+lower_bnd-1) + g2 * weight
!if(ik+lower_bnd-1==1 .and. ibnd == 1 .and. jbnd==1 .and. imode == 1) THEN
! print*,'sigmai_all ',sigmai_all(ibnd,ik+lower_bnd-1), g2, weight, wq, ekk
! print*,'wqf(iq) wgkq wgq w0g1 w0g2', wqf(iq), wgkq, wgq, w0g1, w0g2
! print*,'ekq degaussw ',ekq, degaussw
!endif
!
! Mode-resolved
IF (iverbosity == 3) THEN
......
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