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Updated README with documentation about the OTF flags.
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@nakib
nakib committed Apr 3, 2024
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2 changes: 2 additions & 0 deletions README.org
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Expand Up @@ -232,10 +232,12 @@ For the ~elphbolt~ app, there are 5 Namelists in the ~input.nml~ file: ~allocati
| ~read_gk2~ | Logical | .False. | Read electron-phonon (irreducible wedge k) vertices from disk? |
| ~read_V~ | Logical | .False. | Read phonon-phonon (irreducible wedge q) vertices from disk? |
| ~read_W~ | Logical | .False. | Read phonon-phonon (irreducible wedge q) transition probabilities from disk? |
| ~W_OTF~ | Logical | .True. | Calculate phonon-phonon transition probabilities on-the-fly? This will prevent disk-dump. |
| ~tetrahedra~ | Logical | .False. | Use the analytic tetrahedron method instead of the triangular method for 3d delta function evaluation? |
| ~fourph~ | Logical | .False. | Include 4-ph scattering at the RTA level? |
| ~fourph_mesh_ref~ | Integer | 1 | Mesh refinement factor of ~elphbolt~'s phonon wavectors with respect to external (~FourPhonon~ code) 4-ph calculation. |
| ~phe~ | Logical | .False. | Include phonon-electron interaction in phonon BTE? |
| ~Y_OTF~ | Logical | .True. | Calculate phonon-electron transition probabilities on-the-fly? This will prevent disk-dump. |
| ~phiso~ | Logical | .False. | Include phonon-isotope interaction in phonon BTE? |
| ~phiso_1b_theory~ | String | 'DIB-1B' | Choose between 'Tamura' (1st Born on top of virtual crystal approximation) or 'DIB-1B' (1st Born on top of dominant isotope background). |
| ~phsubs~ | Logical | .False. | Include phonon-substitution interaction in phonon BTE? If .True., look up ~subs_masses~ and ~subs_conc~ under the Namelist ~crystal_info~. |
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4 changes: 2 additions & 2 deletions src/numerics.f90
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Expand Up @@ -447,9 +447,9 @@ subroutine read_input_and_setup(self, crys)
write(*, "(A, L)") "Reuse ph-e matrix elements: ", self%read_gq2
write(*, "(A, L)") "Reuse ph-ph matrix elements: ", self%read_V
write(*, "(A, L)") "Reuse ph-ph transition probabilities: ", self%read_W
write(*, "(A, L)") "Calculate ph-ph transition probalities on-the-fly: ", self%W_OTF
write(*, "(A, L)") "Calculate ph-ph transition probabilities on-the-fly: ", self%W_OTF
write(*, "(A, L)") "Calculate ph-e interaction: ", self%phe
write(*, "(A, L)") "Calculate ph-e transition probalities on-the-fly: ", self%Y_OTF
write(*, "(A, L)") "Calculate ph-e transition probabilities on-the-fly: ", self%Y_OTF
write(*, "(A, L)") "Calculate 1st Born ph-isotope interaction: ", self%phiso
if(self%phiso) &
write(*, "(A, A)") "Selected ph-isotope 1st Born theory: ", self%phiso_1B_theory
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