d3q Code

More on the default value of xk0_in

format change

bug fix, value was divided by not initialized variable (defaulting to 1)

xk0_in and grid_type in now default to the same value as xk0 and grid_type

Raise error when argument is expected but not present

Two changes:
1. grid shift can now be specified in input (xk0 and xk0_in), as a fraction of half the grid step
2. progress of long calculations improved, it now prints time and percent istead of the list of points

Added a small bash script that applies the sum rule directly to the fildyn files

Also, previous tools improved slightly

Better stopping on error

New debug option to write D3 matrices that do not match after imag part of FCs has been stripped

Possibility to do a calculation with nbnd_occ = nbnd, added as debug option