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remove space
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matthew-hennefarth committed Jan 29, 2024
1 parent d3964c0 commit 4e70947
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion pyscf/mcpdft/test/test_mcpdft.py
Original file line number Diff line number Diff line change
Expand Up @@ -397,7 +397,7 @@ def test_scanner (self):
for mol0, mc0, mc1 in zip ([mol_nosym, mol_sym], mcp[0], mcp1[0]):
mc_scan = mc1.as_scanner ()
with self.subTest (case='SS CASSCF', symm=mol0.symmetry):
self.assertAlmostEqual (mc_scan (mol0), mc0.e_tot, delta=1e-6)
self.assertAlmostEqual (mc_scan (mol0), mc0.e_tot, delta=1e-6)
mc2 = mcpdft.CASCI (mc1, 'tPBE', 5, 2).run (mo_coeff=mc1.mo_coeff)
mc_scan = mc2.as_scanner ()
mc_scan._scf (mol0) # TODO: fix this in CASCI as_scanner
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