mirror of https://github.com/QMCPACK/qmcpack.git
88 lines
2.2 KiB
Python
Executable File
88 lines
2.2 KiB
Python
Executable File
#! /usr/bin/env python3
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from nexus import settings,job,run_project,obj
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from nexus import generate_physical_system
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from nexus import generate_gamess
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settings(
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pseudo_dir = './pseudopotentials',
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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 = 'ws16',
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ericfmt = '/your/path/to/ericfmt.dat'
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)
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gms_job = job(cores=16,app='gamess.x')
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h2o = generate_physical_system(
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# full atomic/electronic structure
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elem = ['O','H','H'],
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pos = [[0.000000, 0.000000, 0.000000],
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[0.000000,-0.757160, 0.586260],
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[0.000000, 0.757160, 0.586260]],
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units = 'A', # Angstroms
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net_spin = 0, # multiplicity=1, nup-ndown=0
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O = 6, # Zeff=6 for BFD ECP
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H = 1, # Zeff=1 for BFD ECP
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# C2v symmetry structure
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folded_elem = ['O','H'],
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folded_pos = [[0.000000, 0.000000, 0.000000],
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[0.000000, 0.757160, 0.586260]],
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)
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rhf = generate_gamess(
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identifier = 'rhf',
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path = 'pp_casscf',
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job = gms_job,
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system = h2o,
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pseudos = ['O.BFD_V5Z.gms','H.BFD_V5Z_ANO.gms'],
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scftyp = 'rohf',
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runtyp = 'energy',
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exetyp = 'run',
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ispher = 1,
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maxit = 200,
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memory = 150000000,
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dirscf = True,
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guess = 'huckel',
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symmetry = 'Cnv 2',
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prtmo = True,
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)
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cas = generate_gamess(
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identifier = 'cas',
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path = 'pp_casscf',
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job = gms_job,
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system = h2o,
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pseudos = ['O.BFD_V5Z.gms','H.BFD_V5Z_ANO.gms'],
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scftyp = 'mcscf',
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runtyp = 'energy',
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exetyp = 'run',
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ispher = 1,
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maxit = 200,
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memory = 150000000,
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dirscf = True,
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symmetry = 'Cnv 2',
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drt = obj(
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group = 'C2v',
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nmcc = 0,
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ndoc = 4,
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nalp = 0,
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nval = 4,
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istsym = 1,
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mxnint = 500000,
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fors = True,
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),
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mcscf = obj(
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cistep = 'guga',
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maxit = 1000,
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fullnr = True,
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acurcy = 1e-5,
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),
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dependencies = (rhf,'orbitals')
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)
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run_project()
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