mredies / stb Goto Github PK

Shift Brillouinzone, such that high-symmetry points do not lie on integration border any more. Afterwards you can shift back for plotting purposeses.

As of now all units are in atomic units. This should be replaced by the input units

After the first section there is a jump in the k-path.
0.00000E+00 0.00000E+00 0.00000E+00 5.23599E-01 9.06900E-01 0.00000E+00 1.39626E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 <--- here 6.98132E-01 1.20920E+00 0.00000E+00 3.49066E-01 6.04600E-01 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00

It seems the formular:

dM/d\mu = - C /(2 PI c)

isn't fullfilled.

for

I calculate the same ZHEEVD 6 times (each term in levi-civita), where I only need one.

and then think about where to do the del_H = 0

If necesseary using HDF5

especially in linspace

Right now the Eigenenergies and Eigenvectors for the whole k-space are calculated for every E-point in the DOS calculation. This is very slow and can be improved, if the nesting is switched:

for k-points:
     calc Ham(K)
     for E points:
             do stuff

rather than

for E-points:
     for k-points:
          calc Ham(k)
          do stuff