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complete ChangeLog with missing commits from BSrotations branch

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Alexander Hampel 2020-08-03 18:53:49 +02:00
parent af8cde628e
commit 5d406b22d9
1 changed files with 7 additions and 1 deletions
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@ -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