Marius Retegan
Marius Retegan
The starting equations used to derive the on-site energies are wrong. The correct equations are: e_3d_i = U_3d_3d_i * (-NElectrons_3d + 1) / 2 e_L2_i = Delta_3d_L2_i + U_3d_3d_i *...
Running calculations fails if the current folder path gets corrupted. ``` Traceback (most recent call last): File "/Users/marius/crispy/crispy/quanty/main.py", line 501, in run self.state.run() File "/Users/marius/crispy/crispy/quanty/calculation.py", line 743, in run self.saveInput()...
Make `qtpy` the interface to Qt
Maybe it is time to update to PyQt6...
At the moment the threshold is set to the machine epsilon for double precision, which is very conservative.
Add the stats widget from silx once it has an icon.
At the moment only isotropic calculations are available...
The number of electrons is set to 10, but in this case, it should be 0.