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Adding writing of decomposed contribution to linewidths #168

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4b050d9
Adding writing of decomposed contribution to linewidths
OrbitalC Feb 13, 2026
c7ff23e
I forgot that you need to reduce mpi...
OrbitalC Feb 18, 2026
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35 changes: 35 additions & 0 deletions src/libolle/type_phonon_dispersions.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -41,6 +41,8 @@ module type_phonon_dispersions
real(r8), dimension(:), allocatable :: gruneisen
!> linewidth
real(r8), dimension(:), allocatable :: linewidth
!> linewidth
real(r8), dimension(:), allocatable :: lw_iso, lw_3ph, lw_4ph
!> anharmonic frequency shift
real(r8), dimension(:), allocatable :: shift3, shift4
!> plus scattering rate
Expand Down Expand Up @@ -448,6 +450,39 @@ subroutine write_to_hdf5(dr, qp, uc, filename, mem, temperature)
call h5%store_data(dd, h5%file_id, trim(dname), enhet='Hz', dimensions='q-vector,mode')
call mem%deallocate(dd, persistent=.false., scalable=.false., file=__FILE__, line=__LINE__)
end if
if (allocated(dr%iq(1)%lw_iso)) then
dname = 'linewidths_isotopes'
call mem%allocate(dd, [dr%n_mode, qp%n_full_point], persistent=.false., scalable=.false., file=__FILE__, line=__LINE__)
do i = 1, qp%n_full_point
do j = 1, dr%n_mode
dd(j, i) = dr%iq(qp%ap(i)%irreducible_index)%lw_iso(j)*lo_frequency_hartree_to_Hz
end do
end do
call h5%store_data(dd, h5%file_id, trim(dname), enhet='Hz', dimensions='q-vector,mode')
call mem%deallocate(dd, persistent=.false., scalable=.false., file=__FILE__, line=__LINE__)
end if
if (allocated(dr%iq(1)%lw_3ph)) then
dname = 'linewidths_threephonons'
call mem%allocate(dd, [dr%n_mode, qp%n_full_point], persistent=.false., scalable=.false., file=__FILE__, line=__LINE__)
do i = 1, qp%n_full_point
do j = 1, dr%n_mode
dd(j, i) = dr%iq(qp%ap(i)%irreducible_index)%lw_3ph(j)*lo_frequency_hartree_to_Hz
end do
end do
call h5%store_data(dd, h5%file_id, trim(dname), enhet='Hz', dimensions='q-vector,mode')
call mem%deallocate(dd, persistent=.false., scalable=.false., file=__FILE__, line=__LINE__)
end if
if (allocated(dr%iq(1)%lw_4ph)) then
dname = 'linewidths_fourphonons'
call mem%allocate(dd, [dr%n_mode, qp%n_full_point], persistent=.false., scalable=.false., file=__FILE__, line=__LINE__)
do i = 1, qp%n_full_point
do j = 1, dr%n_mode
dd(j, i) = dr%iq(qp%ap(i)%irreducible_index)%lw_4ph(j)*lo_frequency_hartree_to_Hz
end do
end do
call h5%store_data(dd, h5%file_id, trim(dname), enhet='Hz', dimensions='q-vector,mode')
call mem%deallocate(dd, persistent=.false., scalable=.false., file=__FILE__, line=__LINE__)
end if

! Shifts
if (allocated(dr%iq(1)%shift3)) then
Expand Down
6 changes: 6 additions & 0 deletions src/thermal_conductivity/main.f90
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Expand Up @@ -157,13 +157,19 @@ program thermal_conductivity
! Make some space to keep intermediate values
do q1 = 1, qp%n_irr_point
allocate (dr%iq(q1)%linewidth(dr%n_mode))
allocate (dr%iq(q1)%lw_iso(dr%n_mode))
allocate (dr%iq(q1)%lw_3ph(dr%n_mode))
allocate (dr%iq(q1)%lw_4ph(dr%n_mode))
allocate (dr%iq(q1)%F0(3, dr%n_mode))
allocate (dr%iq(q1)%Fn(3, dr%n_mode))
allocate (dr%iq(q1)%qs(dr%n_mode))
allocate (dr%iq(q1)%mfp(3, dr%n_mode))
allocate (dr%iq(q1)%scalar_mfp(dr%n_mode))
allocate (dr%iq(q1)%kappa(3, 3, dr%n_mode))
dr%iq(q1)%linewidth = 0.0_r8
dr%iq(q1)%lw_iso = 0.0_r8
dr%iq(q1)%lw_3ph = 0.0_r8
dr%iq(q1)%lw_4ph = 0.0_r8
dr%iq(q1)%F0 = 0.0_r8
dr%iq(q1)%Fn = 0.0_r8
dr%iq(q1)%qs = 0.0_r8
Expand Down
42 changes: 37 additions & 5 deletions src/thermal_conductivity/scattering.f90
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Expand Up @@ -213,34 +213,45 @@ subroutine generate(sr, qp, dr, uc, fct, fcf, opts, tmr, mw, mem)

scatt: block
!> Buffer to contains the linewidth
real(r8), dimension(:, :), allocatable :: buf_lw
real(r8), dimension(:, :), allocatable :: buf_lw, buf_lw3, buf_lw4, buf_lwi
!> Buffer for the linewidth of the local point
real(r8) :: buf, f0, velnorm, t0
real(r8) :: buf, buf3, buf4, bufi, f0, velnorm, t0
real(r8) :: fi, f3, f4
!> Some integers for the loops
integer :: il, j, q1, b1, b2

call mem%allocate(buf_lw, [qp%n_irr_point, dr%n_mode], persistent=.false., scalable=.false., file=__FILE__, line=__LINE__)
call mem%allocate(buf_lw3, [qp%n_irr_point, dr%n_mode], persistent=.false., scalable=.false., file=__FILE__, line=__LINE__)
call mem%allocate(buf_lw4, [qp%n_irr_point, dr%n_mode], persistent=.false., scalable=.false., file=__FILE__, line=__LINE__)
call mem%allocate(buf_lwi, [qp%n_irr_point, dr%n_mode], persistent=.false., scalable=.false., file=__FILE__, line=__LINE__)
buf_lw = 0.0_r8
buf_lw3 = 0.0_r8
buf_lw4 = 0.0_r8
buf_lwi = 0.0_r8

t0 = walltime()
if (mw%talk) call lo_progressbar_init()
do il = 1, sr%my_nqpoints
buf = 0.0_r8
bufi = 0.0_r8
buf3 = 0.0_r8
buf4 = 0.0_r8
if (opts%isotopescattering) then
call compute_isotope_scattering(il, sr, qp, dr, uc, opts%temperature, buf, &
call compute_isotope_scattering(il, sr, qp, dr, uc, opts%temperature, bufi, &
opts%integrationtype, opts%sigma, mw, mem)
call tmr%tock('isotope scattering')
end if
if (opts%thirdorder) then
call compute_threephonon_scattering(il, sr, qp, dr, uc, fct, mcg3, rng, &
buf, opts%integrationtype, opts%sigma, mw, mem)
buf3, opts%integrationtype, opts%sigma, mw, mem)
call tmr%tock('threephonon scattering')
end if
if (opts%fourthorder) then
call compute_fourphonon_scattering(il, sr, qp, dr, uc, fcf, mcg4, rng, &
buf, opts%integrationtype, opts%sigma, mw, mem)
buf4, opts%integrationtype, opts%sigma, mw, mem)
call tmr%tock('fourphonon scattering')
end if
buf = bufi + buf3 + buf4
! We end with the boundary scattering
if (opts%mfp_max .gt. 0.0_r8) then
velnorm = norm2(dr%iq(sr%my_qpoints(il))%vel(:, sr%my_modes(il)))
Expand All @@ -250,6 +261,9 @@ subroutine generate(sr, qp, dr, uc, fct, fcf, opts, tmr, mw, mem)
end if
! Now we can update the linewidth for this mode
buf_lw(sr%my_qpoints(il), sr%my_modes(il)) = buf
buf_lwi(sr%my_qpoints(il), sr%my_modes(il)) = bufi
buf_lw3(sr%my_qpoints(il), sr%my_modes(il)) = buf3
buf_lw4(sr%my_qpoints(il), sr%my_modes(il)) = buf4

if (mw%talk .and. lo_trueNtimes(il, 127, sr%my_nqpoints)) then
call lo_progressbar(' ... computing scattering amplitude', il, sr%my_nqpoints, walltime() - t0)
Expand All @@ -259,24 +273,42 @@ subroutine generate(sr, qp, dr, uc, fct, fcf, opts, tmr, mw, mem)

! Reduce the linewidth
call mw%allreduce('sum', buf_lw)
call mw%allreduce('sum', buf_lwi)
call mw%allreduce('sum', buf_lw3)
call mw%allreduce('sum', buf_lw4)

! Distribute it after fixing the degeneracies
do q1 = 1, qp%n_irr_point
do b1 = 1, dr%n_mode
if (dr%iq(q1)%omega(b1) .lt. lo_freqtol) cycle
! First we fix the degeneracy
f0 = 0.0_r8
fi = 0.0_r8
f3 = 0.0_r8
f4 = 0.0_r8
do j = 1, dr%iq(q1)%degeneracy(b1)
b2 = dr%iq(q1)%degenmode(j, b1)
f0 = f0 + buf_lw(q1, b2)
fi = fi + buf_lwi(q1, b2)
f3 = f3 + buf_lw3(q1, b2)
f4 = f4 + buf_lw4(q1, b2)
end do
f0 = f0/real(dr%iq(q1)%degeneracy(b1), r8)
fi = fi/real(dr%iq(q1)%degeneracy(b1), r8)
f3 = f3/real(dr%iq(q1)%degeneracy(b1), r8)
f4 = f4/real(dr%iq(q1)%degeneracy(b1), r8)
do j = 1, dr%iq(q1)%degeneracy(b1)
b2 = dr%iq(q1)%degenmode(j, b1)
buf_lw(q1, b2) = f0
buf_lwi(q1, b2) = fi
buf_lw3(q1, b2) = f3
buf_lw4(q1, b2) = f4
end do
! Now we can set the linewidth
dr%iq(q1)%linewidth(b1) = buf_lw(q1, b1)
dr%iq(q1)%lw_iso(b1) = buf_lwi(q1, b1)
dr%iq(q1)%lw_3ph(b1) = buf_lw3(q1, b1)
dr%iq(q1)%lw_4ph(b1) = buf_lw4(q1, b1)

! While we are at it, we can set other things
dr%iq(q1)%qs(b1) = 2.0_r8*dr%iq(q1)%linewidth(b1)
Expand Down