GitLab

I use this variable to write out the comment from the
input file to out.xml.

This corrects the output of this variable in out.xml.

The kpts file was always read in dos/evaldos.f90. This was
problematic since there is no kpts file iff inp.xml is used.
In this case now the reading of kpts is skipped.

Even if not vacuum DOS had to be calculated the corresponding
line in inp.xml was read in. This overwrote the initialization
of vacuum%layerd (in the here observed case to 0). The possible
entries for this variable should be more restricted by the Schema
file.

Also in this commit: Added copyright notice to io/r_inpXML.F90

The dummy arrays are allocated to enable compilation with strict
compiler options enabled. I.e. -check uninit -check pointers for
ifort.

Also in this commit: Some cleanup in io/r_inpXML

Note: This is not yet tested.

...to improve human readability

needed input for vdW calculations

The problems were caused caused by by some accidental changes
in commit 8ae64a64.

Also: layout improvements for timings in out.xml

preprocessor statements to remove that code

Note: The timings are still buggy:
   1. They are not yet reset in each iteration
   2. The timers should have other names.

Note: The output for valenceDensity, valenceCharges, and allElectronCharges is
      preliminary. It does not look nice in out.xml. The date should be
      collected in the routines to enable a nicer output at a different place.

1. The total forces are now written out to out.xml iff l_f=T.
2. There were bugs in some array dimensionings in force_a21. Corrected.
3. Some cleanup in cdnval, force_a21, and force_a21_lo.