codacy-badger/projbands

projBands

projBands

The purpose of this python script is to interpret Quantum Espresso projected band structure calculations.

Atomic orbitals (read from the pseudopotentials) are projected onto Bloch wavefunctions , giving .

The projections are sorted w.r.t. to their orbital contributions (s/p/d/f) to specific bands on each k-point, allow for the identification of and bonds. Finally, the band structure is colorplotted w.r.t. orbital and bond types.

projDOS

As a side feature, partial contributions to the electronic density of states are also plotted.

To-do list

• read proj.out k-points/bands/states into dictionaries
• implement state weight cut-off & assign orbitals to states
• identify and bonds correctly
• construct sums of Lorentzians w.r.t. to bond type / orbital type contribution
• colorplot band structure