mredies / stb Goto Github PK

If necesseary using HDF5

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

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

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

and then think about where to do the del_H = 0

It seems the formular:

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

isn't fullfilled.

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

especially in linspace

for

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