3. ALGORITHMS: additions or changes to existing functional ability
-
Fixed up
rotation code (typo in cross product).
-
Fixed a few bugs in scfloop.f90 (one gave bad
stresses, another crashed on the sp2).
-
fixed memory bug in scfloop. mix_gspace is declared
only for Broyden mixing.
-
Fixed units in esdf for cm-1.
-
Added code to allow output of fermi surfaces. (DJR)
-
put in timing and memory usage tables
-
Made flevel try to bracket the fermi energy. (DJR)
- ADDED parallel diag of occupied space when # of bands is large enough.
-
improved efficiency on Grassmann_metal by minimizing
rotations.
No longer compute cholesky decompostion every time.
-
Added support for fractional nuclear charge for
virtual crystal method using the new fhi pseudopotential format (DJR)