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Updated bte_nano to conform to new subroutine call signature related …
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…to the use of vector_allreps.
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nakib committed Aug 22, 2024
1 parent 88742c2 commit 52f6858
Showing 1 changed file with 9 additions and 8 deletions.
17 changes: 9 additions & 8 deletions src/bte_nano.f90
Original file line number Diff line number Diff line change
Expand Up @@ -665,7 +665,7 @@ subroutine dragless_phbte_full(Tdir, self, num, crys, sym, nano, ph, el)
end if

do it_ph = 1, num%maxiter
call iterate_bte_ph(crys%T, num, ph, el, self%ph_rta_rates_ibz, &
call iterate_bte_ph(crys%T, num, crys, ph, el, self%ph_rta_rates_ibz, &
self%ph_field_term_T, nano%Sph, self%ph_response_T)

!Calculate phonon transport coefficients
Expand Down Expand Up @@ -792,9 +792,9 @@ subroutine dragfull_ephbtes(Tdir, self, num, crys, sym, nano, ph, el)
!Scheme: for each step of phonon response, fully iterate the electron response.

!Iterate phonon response once
call iterate_bte_ph(crys%T, num, ph, el, self%ph_rta_rates_ibz, &
call iterate_bte_ph(crys%T, num, crys, ph, el, self%ph_rta_rates_ibz, &
self%ph_field_term_T, nano%Sph, self%ph_response_T, self%el_response_T)
call iterate_bte_ph(crys%T, num, ph, el, self%ph_rta_rates_ibz, &
call iterate_bte_ph(crys%T, num, crys, ph, el, self%ph_rta_rates_ibz, &
self%ph_field_term_E, nano%Sph, self%ph_response_E, self%el_response_E)

!Calculate phonon transport coefficients
Expand Down Expand Up @@ -1062,12 +1062,13 @@ subroutine calculate_field_term(species, field, nequiv, ibz2fbz_map, &
end if
end subroutine calculate_field_term

subroutine iterate_bte_ph(T, num, ph, el, rta_rates_ibz, &
subroutine iterate_bte_ph(T, num, crys, ph, el, rta_rates_ibz, &
field_term, suppression_factor, response_ph, response_el)
!! Subroutine to iterate the phonon BTE one step.
!!
!!
!! T Temperature in K
!! drag Is drag included?
!! num Numerics object
!! crys Crystal object
!! ph Phonon object
!! rta_rates_ibz Phonon RTA scattering rates
!! field_term Phonon field coupling term
Expand All @@ -1077,7 +1078,7 @@ subroutine iterate_bte_ph(T, num, ph, el, rta_rates_ibz, &
type(phonon), intent(in) :: ph
type(electron), intent(in) :: el
type(numerics), intent(in) :: num
!logical, intent(in) :: drag
type(crystal), intent(in) :: crys
real(r64), intent(in) :: T, rta_rates_ibz(:,:), field_term(:,:,:)
real(r64), intent(in), optional :: response_el(:,:,:)
real(r64), intent(inout) :: response_ph(:,:,:)
Expand Down Expand Up @@ -1195,7 +1196,7 @@ subroutine iterate_bte_ph(T, num, ph, el, rta_rates_ibz, &

if(present(response_el)) then
if(num%Y_OTF) then
call calculate_Y_OTF(el, ph, num, istate1, T, Y, istate_el1, istate_el2)
call calculate_Y_OTF(el, ph, num, crys, istate1, T, Y, istate_el1, istate_el2)
nprocs_phe = size(Y)
else
!Set Y filename
Expand Down

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