refactor imc solve
junghans opened this issue · comments
Inside the scripts it calls:
linsolve.py --reg 0 CG-CG.packed CG-CG.packed.sol
which reads CG-CG.packed.gmc
and CG-CG.packed.imc
and writes results to CG-CG.packed.sol
.
Example files from SPCE tutorials:
CG-CG.packed.gmc
CG-CG.packed.imc
CG-CG.packed.sol
More realistic input:
CG-CG.packed.gmc
CG-CG.packed.imc
CG-CG.packed.sol
all the packed stuff is intermediate stuff? So we go from
CG-CG.gmc
CG-CG.idx -> CG-CG.dpot.imc
CG-CG.imc
?
Yes
But the potential solve and then unpack can be executed more than once for different pairs? That is also the part with the regularisation parameter?
Yes, It is done for each IMC group. But solve and unpack are only done once for each group.
@DRosen285 any comments?
Done in #411