diff --git a/labs/lab2_qmc_basics/oxygen_dimer/O_dimer.py b/labs/lab2_qmc_basics/oxygen_dimer/O_dimer.py index d2c7631e2..1ca64f5e0 100755 --- a/labs/lab2_qmc_basics/oxygen_dimer/O_dimer.py +++ b/labs/lab2_qmc_basics/oxygen_dimer/O_dimer.py @@ -34,57 +34,6 @@ else: # running on Vesta vesta.queue_size = 2 #end if -# specify optimization parameters -linopt1 = linear( - energy = 0.0, - unreweightedvariance = 1.0, - reweightedvariance = 0.0, - timestep = 0.4, - samples = 10240, # opt w/ 10240 samples - warmupsteps = 50, - blocks = 200, - substeps = 1, - nonlocalpp = True, - usebuffer = True, - walkers = 1, - minwalkers = 0.5, - maxweight = 1e9, - usedrift = True, - minmethod = 'quartic', - beta = 0.025, - exp0 = -16, - bigchange = 15.0, - alloweddifference = 1e-4, - stepsize = 0.2, - stabilizerscale = 1.0, - nstabilizers = 3, - ) - -linopt2 = linopt1.copy() -linopt2.samples = 61440 # opt w/ 61440 samples - -opt_calcs = [loop(max=4,qmc=linopt1), # loops over opt's - loop(max=8,qmc=linopt2)] - -# specify DMC parameters -qmc_calcs = [ - vmc( - walkers = 1, - warmupsteps = 30, - blocks = 20, - steps = 10, - substeps = 2, - timestep = .4, - samples = 2048 - ), - dmc( - warmupsteps = 100, - blocks = 400, - steps = 32, - timestep = 0.01, - nonlocalmoves = True, - ) - ] # create DFT, OPT, & DMC sim's for each bond length sims = [] @@ -139,11 +88,37 @@ for scale in scales: system = dimer, input_type = 'basic', pseudos = ['O.BFD.xml'], - orbitals_h5 = 'O2.pwscf.h5', bconds = 'nnn', - jastrows = [('J1','bspline',8,4.5), # 1 & 2 body Jastrows - ('J2','pade',0.5,0.5)], - calculations = opt_calcs, + jastrows = [('J1','bspline',8,5.0), # 1 & 2 body Jastrows + ('J2','bspline',8,10.0)], + calculations = [ + loop(max=12, + qmc=linear( + energy = 0.0, + unreweightedvariance = 1.0, + reweightedvariance = 0.0, + timestep = 0.3, + samples = 61440, + warmupsteps = 50, + blocks = 200, + substeps = 1, + nonlocalpp = True, + usebuffer = True, + walkers = 1, + minwalkers = 0.5, + maxweight = 1e9, + usedrift = False, + minmethod = 'quartic', + beta = 0.025, + exp0 = -16, + bigchange = 15.0, + alloweddifference = 1e-4, + stepsize = 0.2, + stabilizerscale = 1.0, + nstabilizers = 3, + ) + ) + ], dependencies = (p2q,'orbitals'), ) sims.append(opt) @@ -157,10 +132,26 @@ for scale in scales: system = dimer, input_type = 'basic', pseudos = ['O.BFD.xml'], - orbitals_h5 = 'O2.pwscf.h5', bconds = 'nnn', jastrows = [], - calculations = qmc_calcs, + calculations = [ + vmc( + walkers = 1, + warmupsteps = 30, + blocks = 20, + steps = 10, + substeps = 2, + timestep = .4, + samples = 2048 + ), + dmc( + warmupsteps = 100, + blocks = 400, + steps = 32, + timestep = 0.01, + nonlocalmoves = True, + ) + ], dependencies = [(p2q,'orbitals'),(opt,'jastrow') ], ) sims.append(qmc)