Twist averaging needed for CEIMC. Best handled within standard QMCPACK than on the CEIMC side. Suggest hijacking current methods for doing MPI groups, and including an MPI_reduce call, plus some logic to dump samples into a twist averaged scalar.dat file.
Twist averaging needed for CEIMC. Best handled within standard QMCPACK than on the CEIMC side. Suggest hijacking current methods for doing MPI groups, and including an MPI_reduce call, plus some logic to dump samples into a twist averaged scalar.dat file.