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… units The q-point dataset stored qpt%r, which is held in 1/bohr, under the label 1/A. Convert it with /lo_bohr_to_A, as the band-structure writer does. write_structure_to_hdf5 stored the lattice vectors, held in bohr, divided by lo_Bohr_to_A and labelled 1/A. Multiply by lo_Bohr_to_A and label them A. This also corrects the structure group of the thermal-conductivity output. Fixes tdep-developers#188.
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Fixes #188.
src/lineshape/io.f90: theq-pointdataset storedqpt%r, which is in 1/bohr, under the label 1/A. It is now converted with/lo_bohr_to_A, as the band-structure writer does.src/libolle/type_crystalstructure_io.f90,write_structure_to_hdf5: the lattice vectors, held in bohr, were divided bylo_Bohr_to_Aand labelled 1/A. They are now multiplied bylo_Bohr_to_Aand labelled A. This also corrects thestructuregroup of the thermal-conductivity output.Checked on the MgO case in #188: the stored q-point equals (−0.25, −0.5, 0.25) times the stored reciprocal lattice vectors, and the stored lattice vectors times the transposed reciprocal vectors give the identity. The self-energies are unchanged.
Built with Meson and gfortran 16.2.0.