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VMC Input Keywords

These keywords are typically found in the blocking_vmc module or the general vmc control section.

blocking_vmc Module

Keyword Type Default Description
vmc_nstep Integer 1 Number of Monte Carlo steps per block.
vmc_nblk Integer 1 Number of blocks to accumulate for statistics.
vmc_nblkeq Integer 2 Number of equilibration blocks (discarded).
vmc_nconf_new Integer 0 Number of configurations (walkers) to save for future runs (e.g., DMC). If 0, no configurations are saved.
vmc_nblk_max Integer vmc_nblk Maximum number of blocks (used in optimization to increase precision).

Other Keywords

Keyword Type Default Description
etrial Real 1.0 Trial energy. Required for some calculations.
vmc_nconf Integer 1 Number of configurations per MPI task (walkers).

Example

%module blocking_vmc
    vmc_nstep     20      # 20 steps per block
    vmc_nblk      200     # 200 blocks
    vmc_nblkeq    10      # 10 blocks for equilibration
    vmc_nconf_new 100     # Save 100 walkers per core
%endmodule