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Update test_makeklnordm1 complex refs
The change from PySCF v2.12.0 is due to an irrelevant phase difference in the orbital basis; when the MO coefficients are replaced with the v2.12.0 values, the test passed. Therefore just update the references for the new phase.
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Lines changed: 9 additions & 6 deletions

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‎pyscf/pbc/lno/test/test_makeklnordm1.py‎

Lines changed: 9 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -232,29 +232,32 @@ def test_make_lno_complex(self):
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verbose=cell.verbose,stdout=cell.stdout)
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eris.build()
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235+
occ_ref = -0.06419439687135728+4.973277156424204e-05j
236+
vir_ref = -0.010792752484758372-0.014791758114215927j
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arr = make_lo_rdm1_occ_1h_complex(eris, moeocc, moevir, uocc_loc)
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fp = lib.fp(arr)
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self.assertAlmostEqual(fp, -0.06422719794290856+2.5105071595401036e-05j, 7)
240+
self.assertAlmostEqual(fp, occ_ref, 7)
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arr = make_lo_rdm1_occ_1p_complex(eris, moeocc, moevir, uvir_loc)
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fp = lib.fp(arr)
241-
self.assertAlmostEqual(fp, -0.06422719794290856+2.5105071595401036e-05j, 7)
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self.assertAlmostEqual(fp, occ_ref, 7)
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arr = make_lo_rdm1_occ_2p_complex(eris, moeocc, moevir, uvir_loc)
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fp = lib.fp(arr)
245-
self.assertAlmostEqual(fp, -0.06422719794290856+2.5105071595401036e-05j, 7)
248+
self.assertAlmostEqual(fp, occ_ref, 7)
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arr = make_lo_rdm1_vir_1h_complex(eris, moeocc, moevir, uocc_loc)
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fp = lib.fp(arr)
249-
self.assertAlmostEqual(fp, -0.002766848360192287-0.034349212190162834j, 7)
252+
self.assertAlmostEqual(fp, vir_ref, 7)
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arr = make_lo_rdm1_vir_1p_complex(eris, moeocc, moevir, uvir_loc)
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fp = lib.fp(arr)
253-
self.assertAlmostEqual(fp, -0.002766848360192287-0.034349212190162834j, 7)
256+
self.assertAlmostEqual(fp, vir_ref, 7)
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arr = make_lo_rdm1_vir_2h_complex(eris, moeocc, moevir, uocc_loc)
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fp = lib.fp(arr)
257-
self.assertAlmostEqual(fp, -0.002766848360192287-0.034349212190162834j, 7)
260+
self.assertAlmostEqual(fp, vir_ref, 7)
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