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DMC Input Keywords

blocking_dmc Module

Keyword Type Default Description
dmc_nstep Integer 1 Number of steps per block.
dmc_nblk Integer 1 Number of blocks.
dmc_nblkeq Integer 0 Number of equilibration blocks.
dmc_nconf Integer 1 Number of walkers per MPI task.

dmc Module

Keyword Type Default Description
tau Real 0.01 Time step (atomic units).
etrial Real Required Trial energy (should be close to VMC energy).
icasula Integer 0 Controls non-local pseudopotential moves.
0: Locality approximation
-1: T-moves (Casula 2006)

Example

%module blocking_dmc
    dmc_nstep     40
    dmc_nblk      100
    dmc_nconf     100
%endmodule

%module dmc
    tau           0.005
    etrial        -17.24
    icasula       -1
%endmodule