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9aab780
Clean branch for the thermal conductivity with four phonon
OrbitalC Sep 23, 2024
bc41ff1
Removing spurious type_phonon_dispersions.f90 file in the thermal con…
OrbitalC Sep 23, 2024
d3a7117
Renaming the binary to kubo_transport, with all necessary changes to …
OrbitalC Sep 23, 2024
dba4ce2
Adding a check to stop calculation if qg4ph is set without fourthorder
OrbitalC Sep 23, 2024
70c1471
Changing coherent to coherences
OrbitalC Sep 23, 2024
f893abf
Making the manual markdown in the docs and src consistent with each o…
OrbitalC Sep 23, 2024
ba4260b
Changing sum for symmetrization of off-diagonal scattering to only do…
OrbitalC Sep 24, 2024
5fa63ae
Renaming the binary to modecoupling_transport, which is more coherent…
OrbitalC Sep 25, 2024
a5884be
Renaming binary to thermal_conductivity
OrbitalC Oct 15, 2024
5d1ef25
nullspace | increase symmetry tolerance for quartets
flokno Oct 24, 2024
b5d85d8
Merge pull request #3 from flokno/fk_increase_rc4_tolerance
OrbitalC Nov 12, 2024
bde0e8b
Merge branch 'main' into thermal_conductivity_4ph
flokno Nov 14, 2024
42e258d
Merge pull request #5 from flokno/fk_maint_merge_main
OrbitalC Nov 14, 2024
b27b925
Adding reference for the thermal conductivity tests
OrbitalC Nov 14, 2024
271e8b7
Add the possibility to give the random number generator seed
OrbitalC Nov 18, 2024
8a5730c
Adding another way to compute the adaptive gaussian broadening
OrbitalC Nov 18, 2024
f3bbd41
Improving the docs for thermal_conductivity
OrbitalC Nov 18, 2024
7367874
more consistent naming, and a bit of doc for thermal_conductivity
OrbitalC Nov 18, 2024
35885cc
More explicit naming in thermal_conductivity
OrbitalC Nov 18, 2024
e402346
Checking for seed=0 in thermal_conductivity
OrbitalC Nov 20, 2024
e1c5189
Change print of number of mpi rank for thermal_conductivity
OrbitalC Nov 20, 2024
f9391a2
Updating test for thermal_conductivity to add fourth order
OrbitalC Nov 20, 2024
4b4801f
only take care of seed if strictly greater than 0 in thermal_conducti…
OrbitalC Nov 20, 2024
49133c0
Updating reference for thermal_conductivity
OrbitalC Nov 25, 2024
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4 changes: 3 additions & 1 deletion README.md
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Expand Up @@ -15,10 +15,12 @@ Briefly summarized, the package provides all the tools you need to build accurat

- `phonon_dispersion_relations`: Calculate phonon dispersion relations and related harmonic thermodynamic properties from the second-order force constants.

- `thermal_conductivity`: Compute thermal transport by solving the phonon Boltzmann transport equation with perturbative treatment of third-order anharmonicity.
- `thermal_conductivity`: Compute thermal transport in the mode-coupling formalism including third- and fourth-order anharmonicity.

- `lineshape`: Compute phonon spectral functions including lifetime broadening and shifts for single q-points, q-point meshes, or q-point paths in the Brillouin zone. The grid mode computes _spectral_ thermal transport properties as well.

- `thermal_conductivity_2023`: Compute thermal transport by solving the phonon Boltzmann transport equation with perturbative treatment of third-order anharmonicity. Legacy implementation, the significantly improved program thermal_conductivity should be used!

More details, examples, and theoretical background can be found in the [online documentation](https://tdep-developers.github.io/tdep/program). See [below](#how-to-cite) which references should be cited for which program.

## Tutorials
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2 changes: 1 addition & 1 deletion build_things.sh
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Expand Up @@ -144,6 +144,7 @@ atomic_distribution
pack_simulation
refine_structure
thermal_conductivity
thermal_conductivity_2023
anharmonic_free_energy
"

Expand Down Expand Up @@ -213,7 +214,6 @@ cd src/libflap
cd ../../



# go through them and compile
for code in ${listofcodes}
do
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Binary file added docs/media/monte_carlo_grid.png
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4 changes: 3 additions & 1 deletion docs/program/README.md
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Expand Up @@ -26,4 +26,6 @@

[`refine_structure`: Clean up input structures with imprecise symmetry.](refine_structure.md)

[`phasespace_surface`: Compute the phonon scattering phase space.](phasespace_surface.md)
[`phasespace_surface`: Compute the phonon scattering phase space.](phasespace_surface.md)

[`thermal_conductivity_2023`: Compute thermal transport by solving the phonon Boltzmann transport equation with perturbative treatment of third-order anharmonicity. Older implementation, the new program should be used.](thermal_conductivity_2023.md)
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