add fitting chemical potential part to match electron number in fragment
default input
number of particles as default input, chemical potential can be given as initial guess
bugs fixed
seperatre numerical differentiation function
bugs fixed, output refined a little bit
Now fit mu in mean-field calculation is working, for both zero and non-zero delta, but there are problems with non-zero delta
Mean-field mu fitting is revised, now much easier to converge. Section search method is used. It turned out golden section search is the most robust, but the final guess is better with linear guess
minor parameter optimization
output format, minor
fixed energy calculation
interface change
unified nfragsite(s) variable, write up a sample input file (tested)
added sample input file
bug fix
remove temp folder
__init__.py
output bug
major change: restructure the execution interface. run program through dmet_exec.py with a python file as input
default options, unused imports, __init__.py