From b5b2cd39892a798a5d4ff9ac70e22d63b0b755db Mon Sep 17 00:00:00 2001 From: Nakib Haider Date: Mon, 25 Sep 2023 12:21:05 +0200 Subject: [PATCH] Fixed units of spectral alpha/T. --- src/bte.f90 | 7 +++++++ src/bz_sums.f90 | 10 +++++----- 2 files changed, 12 insertions(+), 5 deletions(-) diff --git a/src/bte.f90 b/src/bte.f90 index bae3602b..dd9eb42b 100644 --- a/src/bte.f90 +++ b/src/bte.f90 @@ -1450,6 +1450,7 @@ subroutine post_process(self, num, crys, sym, ph, el) call calculate_spectral_transport_coeff(el, 'E', crys%T, el%spindeg, el%chempot, el%ens, & el%vels, crys%volume, self%el_response_E, el_en_grid, num%tetrahedra, sym, & el_alphabyT, el_sigma) + el_alphabyT = el_alphabyT/crys%T ! Write spectral electron alpha/T call write2file_spectral_tensor('RTA_el_alphabyT_spectral_', el_alphabyT, el%bandlist) @@ -1468,6 +1469,7 @@ subroutine post_process(self, num, crys, sym, ph, el) call calculate_spectral_transport_coeff(el, 'E', crys%T, el%spindeg, el%chempot, el%ens, & el%vels, crys%volume, self%el_response_E, el_en_grid, num%tetrahedra, sym, & el_alphabyT, el_sigma) + el_alphabyT = el_alphabyT/crys%T ! Write spectral electron alpha/T call write2file_spectral_tensor('nodrag_iterated_el_alphabyT_spectral_', el_alphabyT, el%bandlist) @@ -1621,11 +1623,13 @@ subroutine post_process(self, num, crys, sym, ph, el) ! Allocate spectral transport coefficients allocate(el_sigma(el%numbands, 3, 3, num%el_en_num), & el_alphabyT(el%numbands, 3, 3, num%el_en_num)) + el_alphabyT = el_alphabyT/crys%T ! Calculate spectral function call calculate_spectral_transport_coeff(el, 'E', crys%T, el%spindeg, el%chempot, el%ens, & el%vels, crys%volume, self%el_response_E, el_en_grid, num%tetrahedra, sym, & el_alphabyT, el_sigma) + el_alphabyT = el_alphabyT/crys%T ! Write spectral electron alpha/T call write2file_spectral_tensor('partdcpl_iterated_el_alphabyT_spectral_', el_alphabyT, el%bandlist) @@ -1688,11 +1692,13 @@ subroutine post_process(self, num, crys, sym, ph, el) ! Allocate spectral transport coefficients allocate(el_sigma(el%numbands, 3, 3, num%el_en_num), & el_alphabyT(el%numbands, 3, 3, num%el_en_num)) + el_alphabyT = el_alphabyT/crys%T ! Calculate spectral function call calculate_spectral_transport_coeff(el, 'E', crys%T, el%spindeg, el%chempot, el%ens, & el%vels, crys%volume, self%el_response_E, el_en_grid, num%tetrahedra, sym, & el_alphabyT, el_sigma) + el_alphabyT = el_alphabyT/crys%T ! Write spectral electron alpha/T call write2file_spectral_tensor('drag_iterated_el_alphabyT_spectral_', el_alphabyT, el%bandlist) @@ -1753,6 +1759,7 @@ subroutine post_process(self, num, crys, sym, ph, el) ! Calculate spectral function call calculate_spectral_transport_coeff(ph, 'E', crys%T, 1_i64, 0.0_r64, ph%ens, ph%vels, & crys%volume, self%ph_response_E, ph_en_grid, num%tetrahedra, sym, ph_alphabyT, dummy) + ph_alphabyT = ph_alphabyT/crys%T ! Write spectral phonon kappa call write2file_spectral_tensor('drag_iterated_ph_alphabyT_spectral_', ph_alphabyT) diff --git a/src/bz_sums.f90 b/src/bz_sums.f90 index a7134b6d..7a58cc91 100644 --- a/src/bz_sums.f90 +++ b/src/bz_sums.f90 @@ -609,7 +609,7 @@ subroutine calculate_transport_coeff(species_prefix, field, T, deg, chempot, ens ! W/m/K for thermal conductivity ! 1/Omega/m for charge conductivity ! V/K for thermopower - ! A/m/K for alpha/T + ! A/m for alpha trans_coeff_hc = A_hc*trans_coeff_hc if(A_cc /= 0.0_r64) trans_coeff_cc = A_cc*trans_coeff_cc @@ -762,10 +762,10 @@ subroutine calculate_spectral_transport_coeff(species, field, T, deg, chempot, & end do !ib end do !ik !Units: - ! W/m/K/eV for thermal conductivity - ! 1/Omega/m/eV for charge conductivity - ! V/K/eV for thermopower - ! A/m/K/eV for alpha/T + ! W/m/K/eV for spectral thermal conductivity + ! 1/Omega/m/eV for spectral charge conductivity + ! V/K/eV for spectral thermopower + ! A/m/eV for spectral alpha trans_coeff_hc = A_hc*trans_coeff_hc if(A_cc /= 0.0_r64) trans_coeff_cc = A_cc*trans_coeff_cc