mirror of https://github.com/QMCPACK/qmcpack.git
21 lines
333 B
Python
Executable File
21 lines
333 B
Python
Executable File
#! /usr/bin/env python3
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# Triplet UHF ground state of carbon atom.
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from pyscf import gto, scf
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import numpy
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import h5py
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mol = gto.Mole()
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mol.basis = 'cc-pvtz'
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mol.atom = (('C', 0,0,0),)
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mol.spin = 2
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mol.verbose = 4
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mol.build()
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mf = scf.UHF(mol)
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mf.chkfile = 'scf.chk'
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mf.kernel()
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# Check if UHF solution is stable.
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mf.stability()
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