mirror of https://github.com/QMCPACK/qmcpack.git
212 lines
6.6 KiB
Python
Executable File
212 lines
6.6 KiB
Python
Executable File
#! /usr/bin/env python3
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# import project suite functions
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from project import settings,Job,run_project,get_machine
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from project import generate_physical_system
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from project import generate_pwscf
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from project import generate_pw2qmcpack
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from project import generate_qmcpack,vmc,loop,linear,dmc
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# project suite 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 = 3,
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machine = 'vesta',
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account = 'QMC_2014_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/DFT_Binaries/pw.x'
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pw2qmcpack = '/soft/applications/qmcpack/DFT_Binaries/pw2qmcpack.x'
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qmcpack = '/soft/applications/qmcpack/build_XL_real/bin/qmcapp'
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# details of your physical system (diamond conventional cell below)
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my_project_name = 'diamond_vmc' # directory to perform runs
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my_dft_pps = ['C.BFD.upf'] # pwscf pseudopotentials
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my_qmc_pps = ['C.BFD.xml'] # qmcpack pseudopotentials
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# generate your system
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# units : 'A'/'B' for Angstrom/Bohr
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# axes : simulation cell axes in cartesian coordinates (a1,a2,a3)
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# elem : list of atoms in the system
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# pos : corresponding atomic positions in cartesian coordinates
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# kgrid : Monkhorst-Pack grid
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# kshift : Monkhorst-Pack shift (between 0 and 0.5)
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# net_charge : system charge in units of e
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# net_spin : # of up spins - # of down spins
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# C = 4 : (pseudo) carbon has 4 valence electrons
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my_system = generate_physical_system(
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units = 'A',
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axes = [[ 3.57000000e+00, 0.00000000e+00, 0.00000000e+00],
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[ 0.00000000e+00, 3.57000000e+00, 0.00000000e+00],
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[ 0.00000000e+00, 0.00000000e+00, 3.57000000e+00]],
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elem = ['C','C','C','C','C','C','C','C'],
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pos = [[ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00],
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[ 8.92500000e-01, 8.92500000e-01, 8.92500000e-01],
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[ 0.00000000e+00, 1.78500000e+00, 1.78500000e+00],
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[ 8.92500000e-01, 2.67750000e+00, 2.67750000e+00],
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[ 1.78500000e+00, 0.00000000e+00, 1.78500000e+00],
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[ 2.67750000e+00, 8.92500000e-01, 2.67750000e+00],
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[ 1.78500000e+00, 1.78500000e+00, 0.00000000e+00],
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[ 2.67750000e+00, 2.67750000e+00, 8.92500000e-01]],
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kgrid = (1,1,1),
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kshift = (0,0,0),
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net_charge = 0,
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net_spin = 0,
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C = 4 # one line like this for each atomic species
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)
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my_bconds = 'ppp' # ppp/nnn for periodic/open BC's in QMC
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# if nnn, center atoms about (a1+a2+a3)/2
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sims = []
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# scf run to generate orbitals
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scf = generate_pwscf(
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identifier = 'scf',
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path = my_project_name,
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job = Job(nodes=32,hours=2,app=pwscf),
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input_type = 'scf',
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system = my_system,
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pseudos = my_dft_pps,
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input_dft = 'lda',
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ecut = 200, # PW energy cutoff in Ry
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conv_thr = 1e-8,
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mixing_beta = .7,
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nosym = True,
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wf_collect = True
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)
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sims.append(scf)
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# conversion step to create h5 file with orbitals
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p2q = generate_pw2qmcpack(
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identifier = 'p2q',
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path = my_project_name,
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job = Job(cores=1,hours=2,app=pw2qmcpack),
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write_psir = False,
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dependencies = (scf,'orbitals')
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)
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sims.append(p2q)
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# vmc run with qmcpack
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qmc = generate_qmcpack(
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identifier = 'vmc',
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path = my_project_name,
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job = Job(nodes=32,hours=2,threads=16,app=qmcpack),
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input_type = 'basic',
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system = my_system,
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bconds = my_bconds,
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pseudos = my_qmc_pps,
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jastrows = [('J1','bspline',8,4.0),
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('J2','bspline',8 )],
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calculations = [
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vmc(
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walkers = 1,
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warmupsteps = 20,
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blocks = 200,
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steps = 10,
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substeps = 2,
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timestep = .4
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)
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],
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dependencies = (p2q,'orbitals')
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)
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sims.append(qmc)
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# write input files and submit jobs
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run_project(sims)
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## additional runs for optimization and DMC
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##
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## to use, comment out "run_project" above and uncomment below
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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 = 5000,
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# warmupsteps = 50,
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# blocks = 200,
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# substeps = 1,
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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 = 0.025,
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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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#
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#linopt2 = linopt1.copy()
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#linopt2.samples = 20000
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#
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#opt = generate_qmcpack(
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# identifier = 'opt',
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# path = my_project_name,
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# job = Job(nodes=32,hours=2,threads=16,app=qmcpack),
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# input_type = 'basic',
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# system = my_system,
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# bconds = my_bconds,
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# pseudos = my_qmc_pps,
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# jastrows = [('J1','bspline',8,5.0),
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# ('J2','bspline',8 )],
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# calculations = [loop(max=8,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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#
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#qmc = generate_qmcpack(
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# identifier = 'qmc',
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# path = my_project_name,
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# job = Job(nodes=32,hours=2,threads=16,app=qmcpack),
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# input_type = 'basic',
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# system = my_system,
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# bconds = my_bconds,
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# pseudos = my_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 = 200,
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# steps = 10,
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# timestep = 0.01,
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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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#
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#run_project(sims)
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