diff --git a/doc/ChangeLog.md b/doc/ChangeLog.md index 63b03361..c55298ca 100644 --- a/doc/ChangeLog.md +++ b/doc/ChangeLog.md @@ -39,16 +39,22 @@ other changes: * look at the mesh of each shell of Sigma_imp, not just the first shell * add function to find min and max of band energy, and add warning to set_Sigma if its mesh is smaller than the energy bounds * warning for set_Sigma if ReFreqMesh is too small +* fixed a index bug that produced empty projectors for a unit cells with multiple shells in the VASP converter * fixed a slicing bug for the calculation of the target density in the VASP converter, which selected 1 band less in the correlated window than required. +* added printout of complex part of local Hamiltonian in the Vasp converter * doc on automatic basis rotations * Bugfix in calculate_density_matrix for purely imaginary off-diagonals * revamping the VASP interface documentation. Rewrote the interface with VASP guide. Removed the unused in doc/vasp. Start for SVO VASP tutorial as ipynb * changed ref file for block structure test, since the order in dicts is not guaranteed the test failed as the order in py3 changed * Vasp Converter: efermi is now read from LOCPROJ if DOSCAR does not contain it yet * E-Fermi is read from DOSCAR not from LOCPROJ -* Vasp converter add kpts and kpts_cart to h5 +* Added Tutorial for basis rotations: Sr2MgOsO6 w/o SOC +* Vasp converter add kpts and kpts_basis to h5 * many adjustments to Block structure and rotations including option to throw away certain parts of BlockGf +* implemented multiple ncsf VASP cycles +* Ignore imaginary part of the density when calculating mu * Adjust hdf5 usage to changes in triqs +* Calculate diagonalization in solver blocks * Do not use deprecated set_from_inverse_fourier * add SOC tutorial * add Block structure tutorial