Beispiel #1
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def test_cache_dot_hessian_uhf():
    mol, _olp, _core, ham = setup_uhf_case()
    check_dot_hessian_cache(ham, mol.dm_alpha, mol.dm_beta)
Beispiel #2
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def test_dot_hessian_x_pbe_cs_cache():
    mol, _olp, _kin, _na, ham = setup_gga_cs('x_pbe')
    check_dot_hessian_cache(ham, mol.dm_alpha)
Beispiel #3
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def test_cache_dot_hessian_uhf():
    mol, _olp, _core, ham = setup_uhf_case()
    check_dot_hessian_cache(ham, mol.dm_alpha, mol.dm_beta)
Beispiel #4
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def test_dot_hessian_o3lyp_cs_cache():
    mol, _olp, _kin, _na, ham = setup_o3lyp_cs()
    check_dot_hessian_cache(ham, mol.dm_alpha)
Beispiel #5
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def test_cache_dot_hessian_rhf_cholesky():
    mol, _olp, _core, ham = setup_rhf_case(True)
    check_dot_hessian_cache(ham, mol.dm_alpha)