diff --git a/labs/lab2_qmc_basics/oxygen_atom/O.q0.dmc.in.xml b/labs/lab2_qmc_basics/oxygen_atom/O.q0.dmc.in.xml index fe63162d6..9044b7f60 100644 --- a/labs/lab2_qmc_basics/oxygen_atom/O.q0.dmc.in.xml +++ b/labs/lab2_qmc_basics/oxygen_atom/O.q0.dmc.in.xml @@ -7,7 +7,7 @@ - + @@ -19,50 +19,22 @@ - 1 - 30 - 20 - 10 - 0.3 - 2048 + 1 + VWARMUP + VBLOCKS + VSTEPS + VTIMESTEP + DWALKERS - 100 - 400 - 4 - 0.04 - yes - - - 40 - 400 - 8 - 0.02 - yes - - - 80 - 400 - 16 - 0.01 - yes - - - 160 - 400 - 32 - 0.005 - yes - - - 320 - 400 - 64 - 0.0025 - yes + DWARMUP + DBLOCKS + DSTEPS + DTIMESTEP + yes diff --git a/labs/lab2_qmc_basics/oxygen_atom/O.q0.opt.in.xml b/labs/lab2_qmc_basics/oxygen_atom/O.q0.opt.in.xml index beb546ce8..640154198 100644 --- a/labs/lab2_qmc_basics/oxygen_atom/O.q0.opt.in.xml +++ b/labs/lab2_qmc_basics/oxygen_atom/O.q0.opt.in.xml @@ -8,11 +8,11 @@ - + - + @@ -27,7 +27,7 @@ - + @@ -37,13 +37,13 @@ - + - 0.0 - 1.0 - 0.0 - 0.3 - 51200 + ECOST + UVCOST + RVCOST + TS + SAMPLES 50 200 1