Uks dev #78
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Uks dev #78
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wxj6000
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Jan 12, 2024
gpu4pyscf/scf/tests/test_uhf.py
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Is this supposed to be an unit test file?
wxj6000
reviewed
Jan 12, 2024
gpu4pyscf/scf/uhf.py
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| return f | ||
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| def _kernel(mf, conv_tol=1e-10, conv_tol_grad=None, |
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reuse _kernel in hf.py, modify it if necessary
wxj6000
reviewed
Jan 19, 2024
| def test_rks_lda(self): | ||
| print('------- LDA ----------------') | ||
| e_tot = run_dft("LDA, vwn5") | ||
| assert np.allclose(e_tot, -75.42821982483972) |
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Are those values from qchem?
wxj6000
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Jan 19, 2024
gpu4pyscf/dft/tests/test_uks.py
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| ''' | ||
| known values are obtained by pyscf | ||
| ''' | ||
| def test_rks_lda(self): |
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Add a UHF method, where density fitting is not allowed.