This PR/ commit adds two new features to the w90 converter stored to the h5 archive:
1. Centres of Wannier functions: This can be obtained using the `read_wannier90_centres()` function. This would also be useful if one wants to shift Wannier centres back to the home unit cells on-the-fly in `dft_tool`.
2. High-symmetry k-path for band structure: This can be obtained using the `read_wannier90_symm_kpath()` function.
changes:
* read wannier centres and symmetry kpath from w90
* [fix] w90convert test after fix for kpt_basis stor
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Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
* elk-transport
* minor updates
* specify explicitly fortran compiler and python exe in CMAKE
Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
safer to use in case there are errors in finding the correct mapping.
The converter will now abort if the agreement in mapping is below a
user-definable threshold.
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
for charge self-consistent calculations, and 2) spin-orbit coupling
if bloch_basis = True:
* if "seedname_u.dat" (and in case of disentanglement "seedname_u_dis.dat")
present, write hopping in Bloch basis
* "proj_mat" transforming from Bloch to orbital space
* diagonal hoppings are directly read from "seedname.eig"
* fermi weights and band_window of Wannier Hamiltonian are read from DFT
output and "seedname.nnkp", written into new subgroup "dft_misc_input"
* automatic calculation of "density_required"
* implemented for Quantum Espresso (read from "seedname.nscf.out" if
verbosity = 'high') and VASP (read from "OUTCAR"/"LOCPROJ")
* spin-orbit coupling SO = 1 implemented
* substitute k_mesh and bz_weights with kpts and kpt_weights,
respectively (previous names kept for compatibility)
* updated tests
