From 7faecef1d9efa6f8e458de47252a92c426933d7d Mon Sep 17 00:00:00 2001 From: Nakib Haider Date: Wed, 29 May 2024 09:42:36 +0200 Subject: [PATCH] Removed some commented out bits; handled gamma point mfp in a simpler way. --- src/bte.f90 | 16 +++++----------- 1 file changed, 5 insertions(+), 11 deletions(-) diff --git a/src/bte.f90 b/src/bte.f90 index 7d8c559..df5e4de 100644 --- a/src/bte.f90 +++ b/src/bte.f90 @@ -1756,15 +1756,14 @@ subroutine post_process(self, num, crys, sym, ph, el) do ib = 1, ph%numbands do ik = 1, ph%nwv - if(all(ph%vels(ik, ib, :) /= 0.0_r64)) then - ph_scalar_mfps(ik, ib) = & - dot_product(self%ph_response_T(ik, ib, :), ph%vels(ik, ib, :)) & - /twonorm(ph%vels(ik, ib, :)) - end if + ph_scalar_mfps(ik, ib) = & + dot_product(self%ph_response_T(ik, ib, :), ph%vels(ik, ib, :)) & + /twonorm(ph%vels(ik, ib, :)) end do end do ph_scalar_mfps = ph_scalar_mfps/kB !nm - + ph_scalar_mfps(1, :) = 0.0_r64 !handle gamma point modes + ! Print out IBZ mfps if(this_image() == 1) then write(numcols, "(I0)") ph%numbands @@ -1792,11 +1791,6 @@ subroutine post_process(self, num, crys, sym, ph, el) ! Allocate cumulative kappa wrt |q| allocate(ph_kappa_cumulative_q(ph%numbands, 3, 3, num%ph_abs_q_npts)) - ! Calculate culumative phonon kappa vs scalar mean-free-path (mfp) -!!$ call calculate_mfp_cumulative_transport_coeff(ph%prefix, 'T', crys%T, 1_i64, 0.0_r64, & -!!$ ph%ens, ph%vels, ph%wvmesh, crys%volume, self%ph_response_T, ph_mfp_sampling_grid, & -!!$ ph_scalar_mfps, sym, ph_kappa_cumulative_mfp)!, dummy) - call calculate_cumulative_transport_coeff(ph%prefix, 'T', crys%T, 1_i64, 0.0_r64, & ph%ens, ph%vels, ph%wvmesh, crys%volume, self%ph_response_T, & ph_scalar_mfps, ph_abs_qs, sym, &