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TRIQS / dft_tools

Interface to DFT codes
https://triqs.github.io/dft_tools
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transport kmesh check #222

Closed harrisonlabollita closed 2 years ago

harrisonlabollita commented 2 years ago

In the current transport converter, it uses the variable n_k which holds the number of k-points from the DFT+DMFT calculation to iterate over the case.pmat file. This causes a problem if the user created a denser k-mesh to compute the velocities on. This means that the convert_transport_input function is only partially reading case.pmat. This results in velocities and Green's functions being defined on two different meshes (of the same length). Here, we provide a quick that the converter has actually reached the end of the case.pmat file.

the-hampel commented 2 years ago

thanks @harrisonlabollita