Updates to Wannier90Converter: - Githubissues

TRIQS / dft_tools

Interface to DFT codes

https://triqs.github.io/dft_tools

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Updates to Wannier90Converter: #169

Closed phibeck closed 3 years ago

phibeck commented 3 years ago

Added:

substantial speed-up using MPI for Fourier transform
option to add a local spin-orbit term to t2g local Hamiltonian.
writing dft_fermi_energy to group 'dft_misc_input'
writing kpt_basis to group 'dft_input' if bloch_basis=True
writing kpts_cart to group 'dft_misc_input' if bloch_basis=True

Minor bugfixes:

bug can be caused by rounding of outer window limits if bloch_basis and disentangle =True, made error message clearer