mirror of https://github.com/QMCPACK/qmcpack.git
43 lines
1.1 KiB
Python
Executable File
43 lines
1.1 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_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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units = 'A',
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axes = '''1.785 1.785 0.000
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0.000 1.785 1.785
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1.785 0.000 1.785''',
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elem_pos = '''
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C 0.0000 0.0000 0.0000
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C 0.8925 0.8925 0.8925
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''',
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kgrid = (1,1,1),
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kshift = (0,0,0),
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C = 4,
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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 = 'diamond_pp_dft_gamma', # directory to run in
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job = job(serial=True,threads=16),# pyscf must run w/o mpi
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template = './dft_template.py', # pyscf template file
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system = system,
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cell = obj( # used to make Cell() inputs
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basis = 'bfd-vdz',
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ecp = 'bfd',
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drop_exponent = 0.1,
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verbose = 5,
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),
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)
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run_project()
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