mirror of https://github.com/QMCPACK/qmcpack.git
67 lines
1.7 KiB
Python
Executable File
67 lines
1.7 KiB
Python
Executable File
#! /usr/bin/env python3
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from nexus import settings,job,run_project
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from nexus import generate_physical_system
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from nexus import generate_quantum_package
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# note: you must source the QP config file before running this script
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# source /home/ubuntu/apps/qp2/quantum_package.rc
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settings(
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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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qprc = '/home/ubuntu/apps/qp2/quantum_package.rc',
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)
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# define run details
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qp_job = job(cores=16,threads=16)
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# read in structure for oxygen dimer
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dimer = generate_physical_system(
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structure = './O2.xyz',
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net_spin = 2,
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)
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# path, job, system details are shared across runs
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qp_shared = dict(
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path = 'O_dimer_selected_CI',
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job = qp_job,
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system = dimer,
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prefix = 'fci', # single shared ezfio, rsync if different
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)
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# run Hartree-Fock
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scf = generate_quantum_package(
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identifier = 'scf',
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run_type = 'scf',
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ao_basis = 'aug-cc-pvdz',
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io_ao_two_e_integrals = 'Write', # write 2e integrals
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four_idx_transform = True, # compute 2e integrals
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**qp_shared
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)
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# initial selected CI run
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fci0 = generate_quantum_package(
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identifier = 'fci0',
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run_type = 'fci',
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n_det_max = 5000, # max determinant count
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save_natorb = True, # write natural orbitals
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four_idx_transform = True, # compute 2e integrals
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dependencies = (scf,'other'),
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**qp_shared
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)
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# final selected CI based on natural orbitals
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fci = generate_quantum_package(
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identifier = 'fci',
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run_type = 'fci',
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n_det_max = 5000,
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dependencies = (fci0,'other'),
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**qp_shared
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)
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run_project()
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