Debugging

sunqm · Sep 20, 2023 · 37aee50 · 37aee50
1 parent 52adda7
commit 37aee50
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diff --git a/pyscf/solvent/test/test_ddcosmo_tdscf_grad.py b/pyscf/solvent/test/test_ddcosmo_tdscf_grad.py
@@ -242,3 +242,14 @@ def test_b3lyp_tda(self):
 if __name__ == "__main__":
     print("Full Tests for ddcosmo TDDFT gradients")
     unittest.main()
+#    import numpy as np
+#    import scipy.linalg
+#    heff = np.array(
+#[[ 1.41617869e+00, 7.15502977e-02, 2.67682770e-17, 3.66756402e-18],
+# [ 7.15502977e-02, 8.13834263e-01, 2.38005396e-17,-2.78892710e-18],
+# [ 2.56907012e-17, 2.18916621e-17, 4.26074310e-01,-8.67361738e-18],
+# [ 1.35867264e-18,-4.94616573e-18, 1.73472348e-18, 4.26074310e-01],])
+#    e, u = scipy.linalg.eig(heff)
+#    print(e)
+#    print(u)
+#
diff --git a/pyscf/tdscf/rhf.py b/pyscf/tdscf/rhf.py
@@ -743,7 +743,9 @@ def trunc_workspace(self, vind, x0, nstates=None, pick=None):
             heff = lib.einsum('xa,ya->xy', x0.conj(), vind(x0))
             e, u = scipy.linalg.eig(heff)   # heff not necessarily Hermitian
             print('heff')
-            print(heff)
+            print(abs(heff - heff.conj().T).max())
+            print(e)
+            print(abs(u.imag).max())
             e = e.real
             order = numpy.argsort(e)
             e = e[order]