mirror of https://github.com/QMCPACK/qmcpack.git
162 lines
5.2 KiB
Python
Executable File
162 lines
5.2 KiB
Python
Executable File
#! /usr/bin/env python
|
|
|
|
# import Nexus functions
|
|
from nexus import settings,job,get_machine,run_project
|
|
from nexus import generate_physical_system
|
|
from nexus import generate_pwscf,generate_pw2qmcpack
|
|
from nexus import generate_qmcpack,loop,linear,vmc,dmc
|
|
|
|
# Nexus settings
|
|
settings(
|
|
pseudo_dir = './pseudopotentials',
|
|
runs = '',
|
|
results = '',
|
|
status_only = 0,
|
|
generate_only = 0,
|
|
sleep = 3,
|
|
#machine = 'ws4',
|
|
machine = 'vesta',
|
|
account = 'QMCPACK-Training',
|
|
)
|
|
|
|
# specify job details
|
|
if settings.machine.startswith('ws'): # running on workstation
|
|
dftjob = job(cores=4,app='pw.x')
|
|
p2qjob = job(cores=1,app='pw2qmcpack.x')
|
|
qmcjob = job(cores=4,app='qmcpack')
|
|
else: # running on Vesta
|
|
appdir = '/soft/applications/qmcpack/Binaries/'
|
|
dftjob = job(nodes=32,threads= 1,queue='qmcpack',hours=1,app=appdir+'pw.x')
|
|
p2qjob = job(cores= 1,threads= 1,queue='qmcpack',hours=1,app=appdir+'pw2qmcpack.x')
|
|
qmcjob = job(nodes=32,threads=16,queue='qmcpack',hours=1,app=appdir+'qmcpack')
|
|
|
|
vesta = get_machine('vesta') # allow one job at a time (lab only)
|
|
vesta.queue_size = 2
|
|
#end if
|
|
|
|
|
|
# create DFT, OPT, & DMC sim's for each bond length
|
|
sims = []
|
|
scales = [1.00]
|
|
for scale in scales:
|
|
directory = 'scale_'+str(scale)
|
|
|
|
# make stretched/compressed dimer
|
|
dimer = generate_physical_system(
|
|
type = 'dimer',
|
|
dimer = ('O','O'),
|
|
separation = 1.2074*scale,
|
|
Lbox = 10.0, # use 15.0 or so for production
|
|
units = 'A',
|
|
net_spin = 2,
|
|
O = 6,
|
|
)
|
|
|
|
# describe DFT run
|
|
dft = generate_pwscf(
|
|
identifier = 'dft',
|
|
path = directory,
|
|
job = dftjob,
|
|
system = dimer,
|
|
input_type = 'scf',
|
|
pseudos = ['O.BFD.upf'],
|
|
input_dft = 'lda',
|
|
ecut = 300,
|
|
conv_thr = 1e-7,
|
|
mixing_beta = .7,
|
|
nosym = True,
|
|
wf_collect = True,
|
|
)
|
|
sims.append(dft)
|
|
|
|
# describe orbital conversion run
|
|
p2q = generate_pw2qmcpack(
|
|
identifier = 'p2q',
|
|
path = directory,
|
|
job = p2qjob,
|
|
write_psir = False,
|
|
dependencies = (dft,'orbitals'),
|
|
)
|
|
sims.append(p2q)
|
|
|
|
# describe optimization run
|
|
if scale==1.00: # use eqm. Jastrow for all bond lengths
|
|
opt = generate_qmcpack(
|
|
identifier = 'opt',
|
|
path = directory,
|
|
job = qmcjob,
|
|
system = dimer,
|
|
input_type = 'basic',
|
|
pseudos = ['O.BFD.xml'],
|
|
bconds = 'nnn',
|
|
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)
|
|
#end if
|
|
|
|
# describe DMC run
|
|
qmc = generate_qmcpack(
|
|
identifier = 'qmc',
|
|
path = directory,
|
|
job = qmcjob,
|
|
system = dimer,
|
|
input_type = 'basic',
|
|
pseudos = ['O.BFD.xml'],
|
|
bconds = 'nnn',
|
|
jastrows = [],
|
|
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)
|
|
#end for
|
|
|
|
# execute all simulations
|
|
run_project(sims)
|