mirror of https://github.com/QMCPACK/qmcpack.git
162 lines
4.8 KiB
Python
Executable File
162 lines
4.8 KiB
Python
Executable File
#! /usr/bin/env python
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# import Nexus functions
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from nexus import settings,job,run_project,get_machine,obj
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from nexus import generate_physical_system
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from nexus import generate_pwscf
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from nexus import generate_pw2qmcpack
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from nexus import generate_qmcpack,vmc,loop,linear,dmc
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# Nexus settings
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settings(
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pseudo_dir = './pseudopotentials',
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runs = '',
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results = '',
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status_only = 0,
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generate_only = 0,
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sleep = 10,
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machine = 'vesta',
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account = 'QMCPACK-Training'
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)
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# allow max of one job at a time (lab only)
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vesta = get_machine('vesta')
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vesta.queue_size = 1
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# locations of pwscf, pw2qmcpack and qmcpack executables
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pwscf = '/soft/applications/qmcpack/Binaries/pw.x'
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pw2qmcpack = '/soft/applications/qmcpack/Binaries/pw2qmcpack.x'
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qmcpack = '/soft/applications/qmcpack/Binaries/qmcpack_comp'
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# run directory and pseudopotentials
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directory = 'bcc-beryllium' # directory to perform runs
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dft_pps = ['Be.ncpp'] # pwscf pseudopotentials
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qmc_pps = ['Be.xml'] # qmcpack pseudopotentials
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# job details
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dft_job = job(cores=16,minutes=10,queue="qmcpack",app=pwscf)
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p2q_job = job(cores=1,minutes=10,queue="qmcpack",app=pw2qmcpack)
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qmc_job = job(nodes=32,minutes=10,threads=16,queue="qmcpack",app=qmcpack)
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# specify k-point grids
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kgrids = [(2,2,2),(3,3,3)]
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sims = []
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first = True
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for kgrid in kgrids:
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ks = '{0}{1}{2}'.format(*kgrid)
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# create conventional cell tiled from primitive one
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bcc_Be = generate_physical_system(
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lattice = 'cubic',
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cell = 'primitive',
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centering = 'I',
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atoms = 'Be',
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constants = 3.490,
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units = 'A',
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net_charge = 0,
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net_spin = 0,
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Be = 2,
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tiling = [[a,b,c],[d,e,f],[g,h,i]],
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kgrid = kgrid,
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kshift = (.5,.5,.5)
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)
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p2q = generate_pw2qmcpack(
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identifier = 'p2q',
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path = directory+'/nscf_'+ks,
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job = p2q_job,
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write_psir = False,
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#dependencies = (nscf,'orbitals'),
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)
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sims.append(p2q)
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if first:
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# optimization inputs
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linopt1 = linear(
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energy = 0.0,
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unreweightedvariance = 1.0,
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reweightedvariance = 0.0,
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timestep = 0.4,
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samples = 8192,
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warmupsteps = 50,
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blocks = 64,
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substeps = 4,
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nonlocalpp = True,
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usebuffer = True,
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walkers = 1,
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minwalkers = 0.5,
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maxweight = 1e9,
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usedrift = True,
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minmethod = 'quartic',
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beta = 0.0,
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exp0 = -16,
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bigchange = 15.0,
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alloweddifference = 1e-4,
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stepsize = 0.2,
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stabilizerscale = 1.0,
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nstabilizers = 3
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)
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linopt2 = linopt1.copy()
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linopt2.samples = 16384
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# optimization run
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opt = generate_qmcpack(
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identifier = 'opt',
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path = directory+'/opt',
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job = qmc_job,
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input_type = 'basic',
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system = bcc_Be,
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twistnum = 0,
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bconds = 'ppp',
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pseudos = qmc_pps,
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jastrows = [('J1','bspline',8),
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('J2','bspline',8)],
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calculations = [loop(max=4,qmc=linopt1),
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loop(max=4,qmc=linopt2)],
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dependencies = (p2q,'orbitals')
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)
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sims.append(opt)
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#end if
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# DMC run
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ntwists = kgrid[0]*kgrid[1]*kgrid[2]
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qmc = generate_qmcpack(
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identifier = 'dmc',
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path = directory+'/dmc_'+ks,
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job = job(nodes=ntwists,hours=2,threads=16,queue="qmcpack",app=qmcpack,queue="R.qmc"),
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input_type = 'basic',
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system = bcc_Be,
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bconds = 'ppp',
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pseudos = qmc_pps,
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jastrows = [],
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calculations = [
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vmc(
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walkers = 1,
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warmupsteps = 30,
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blocks = 20,
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steps = 10,
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substeps = 2,
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timestep = .4,
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samples = 2048
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),
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dmc(
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warmupsteps = 20,
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blocks = 100,
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steps = 10,
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timestep = 0.04,
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nonlocalmoves = True
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)
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],
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dependencies = [(p2q,'orbitals'),(opt,'jastrow')]
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)
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sims.append(qmc)
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first = False
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#end for
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# write input files and submit jobs
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run_project(sims)
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