mirror of https://github.com/QMCPACK/qmcpack.git
33 lines
905 B
Python
Executable File
33 lines
905 B
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_pyscf
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settings(
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results = '',
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sleep = 3,
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machine = 'ws16',
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)
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system = generate_physical_system(
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structure = 'H2O.xyz',
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O = 6, # Zeff=6 for BFD oxygen
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H = 1, # Zeff=1 for BFD hydrogen
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)
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scf = generate_pyscf(
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identifier = 'scf', # log output goes to scf.out
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path = 'h2o_pp_hf', # directory to run in
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job = job(serial=True), # pyscf must run serially
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template = './scf_template.py', # pyscf template file
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system = system,
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mole = obj( # used to make Mole() inputs
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basis = 'bfd-vtz',
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ecp = 'bfd',
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symmetry = True,
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),
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)
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run_project()
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