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labs: update to dimer script for basics lab 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6950 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jaron Krogel 2016-05-27 18:48:55 +00:00
parent 4f5fe0fe24
commit 02a30d194f
1 changed files with 48 additions and 57 deletions
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105
labs/lab2_qmc_basics/oxygen_dimer/O_dimer.py
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@ -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)