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lgtm and coveralls (hopefully)
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maxscheurer committed Jan 19, 2021
1 parent 419fc52 commit b92ee1b
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1 change: 0 additions & 1 deletion adcc/backends/psi4.py
Original file line number Diff line number Diff line change
Expand Up @@ -84,7 +84,6 @@ def correlated_gradient(self, g1_ao, w_ao, g2_ao_1, g2_ao_2):
string = "TEI" + str(atom)
deriv2 = self.mints.ao_tei_deriv1(atom)
for p in range(3):
map_key = string + cart[p]
deriv2_np = np.asarray(deriv2[p])
Gradient["TEI"][atom, p] += np.einsum(
'pqrs,prqs->', g2_ao_1, deriv2_np, optimize=True
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