casci grad crash for small max_memory. Fix pyscf#1909

sunqm · Oct 22, 2023 · cf09e6b · cf09e6b
1 parent 231da24
commit cf09e6b
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Showing 2 changed files with 16 additions and 9 deletions.
diff --git a/pyscf/grad/casci.py b/pyscf/grad/casci.py
@@ -160,15 +160,15 @@ def fvind(x):
                 eri1tmp = eri1tmp.reshape(p1-p0,nf,nao,nao)
                 de[k,i] -= numpy.einsum('ijkl,ij,kl', eri1tmp, hf_dm1[p0:p1,q0:q1], zvec_ao) * 2
                 de[k,i] -= numpy.einsum('ijkl,kl,ij', eri1tmp, hf_dm1, zvec_ao[p0:p1,q0:q1]) * 2
-                de[k,i] += numpy.einsum('ijkl,il,kj', eri1tmp, hf_dm1[p0:p1], zvec_ao[q0:q1])
+                de[k,i] += numpy.einsum('ijkl,il,kj', eri1tmp, hf_dm1[p0:p1], zvec_ao[:,q0:q1])
                 de[k,i] += numpy.einsum('ijkl,jk,il', eri1tmp, hf_dm1[q0:q1], zvec_ao[p0:p1])
 
                 #:vhf1c, vhf1a = mc_grad.get_veff(mol, (dm_core, dm_cas))
                 #:de[k] += numpy.einsum('xij,ij->x', vhf1c[:,p0:p1], casci_dm1[p0:p1]) * 2
                 #:de[k] += numpy.einsum('xij,ij->x', vhf1a[:,p0:p1], dm_core[p0:p1]) * 2
-                de[k,i] -= numpy.einsum('ijkl,lk,ij', eri1tmp, dm_core[q0:q1], casci_dm1[p0:p1]) * 2
+                de[k,i] -= numpy.einsum('ijkl,lk,ij', eri1tmp, dm_core, casci_dm1[p0:p1,q0:q1]) * 2
                 de[k,i] += numpy.einsum('ijkl,jk,il', eri1tmp, dm_core[q0:q1], casci_dm1[p0:p1])
-                de[k,i] -= numpy.einsum('ijkl,lk,ij', eri1tmp, dm_cas[q0:q1], dm_core[p0:p1]) * 2
+                de[k,i] -= numpy.einsum('ijkl,lk,ij', eri1tmp, dm_cas, dm_core[p0:p1,q0:q1]) * 2
                 de[k,i] += numpy.einsum('ijkl,jk,il', eri1tmp, dm_cas[q0:q1], dm_core[p0:p1])
             eri1 = eri1tmp = None
 

diff --git a/pyscf/grad/test/test_casci.py b/pyscf/grad/test/test_casci.py
@@ -459,12 +459,19 @@ def test_symmetrize(self):
         g = mol.RHF.run().CASCI(4, 4).run().Gradients().kernel()
         self.assertAlmostEqual(lib.fp(g), 0.11555543375018221, 6)
 
+    # issue 1909
+    def test_small_mem(self):
+        mol = M(atom="""
+            H                 -0.00021900   -0.20486000   -2.17721200
+            H                 -0.00035900   -1.27718700   -2.17669400
+            """, basis='6-31G')
+        casci = mol.CASCI(2, 2).run()
+        grad = casci.nuc_grad_method()
+        grad.max_memory = 0
+        nuc_grad = grad.kernel()
+        self.assertAlmostEqual(lib.fp(nuc_grad), 0.09424065197659935, 7)
+
 
 if __name__ == "__main__":
     print("Tests for CASCI gradients")
-    #unittest.main()
-    if 1:
-        setUpModule()
-        mc = mcscf.CASCI(mf, 4, 4)
-        mc = mcscf.addons.state_average_mix_(mc, [mc.fcisolver, mc.fcisolver], (.5, .5))
-        gs = mc.nuc_grad_method().as_scanner()
+    unittest.main()