my problem is as follows. I consider a spin system with many sites (6^3 x 4 = O(800)). Not questioning the validity of the method with so many sites, my problem is that mVMC fails to make even one single optimization step.
The number of parameters is 1740 (jastrow) + 3456 (orbitals) + 4 (Gutzwiller). I use Nstore
= 0, NSRCG
= 1.
//if(loop>100) {
// if(rank==0) fprintf(stderr, "error: makeInitialSample: Too many loops\n");
// MPI_Abort(MPI_COMM_WORLD,EXIT_FAILURE);
//}
The code run at 36 skylake cores fails to make 1 iteration with 10(!!!) samples. So it seems like it is stuck somewhere.
I investigated a bit and the code is stuck at this loop and simply can not initialize the initial spin configuration. Meaning, the result of
flag = CalculateMAll_fcmp(eleIdx,qpStart,qpEnd);
is always False
. But the reason for that is unclear to me.
Could you please help me resolve this issue?