Fix post-hf Gradients with cartesian GTOs (issue pyscf#1985)

sunqm · Dec 16, 2023 · 4a0dbc6 · 4a0dbc6
1 parent efe8f52
commit 4a0dbc6
Show file tree

Hide file tree

Showing 2 changed files with 15 additions and 3 deletions.
diff --git a/pyscf/grad/mp2.py b/pyscf/grad/mp2.py
@@ -241,12 +241,16 @@ def converged(self):
 
 
 def _shell_prange(mol, start, stop, blksize):
+    l = mol._bas[start:stop,gto.ANG_OF]
+    if mol.cart:
+        dims = (l+1)*(l+2)//2 * mol._bas[start:stop,gto.NCTR_OF]
+    else:
+        dims = (l*2+1) * mol._bas[start:stop,gto.NCTR_OF]
     nao = 0
     ib0 = start
-    for ib in range(start, stop):
-        now = (mol.bas_angular(ib)*2+1) * mol.bas_nctr(ib)
+    for ib, now in zip(range(start, stop), dims):
         nao += now
-        if nao > blksize and nao > now:
+        if nao > blksize:
             yield (ib0, ib, nao-now)
             ib0 = ib
             nao = now

diff --git a/pyscf/grad/test/test_mp2.py b/pyscf/grad/test/test_mp2.py
@@ -153,6 +153,14 @@ def test_symmetrize(self):
         g = mol.RHF.run().MP2().run().Gradients().kernel()
         self.assertAlmostEqual(lib.fp(g), 0.049987975650731625, 6)
 
+    # issue 1985
+    def test_cart_gto(self):
+        mol1 = mol.copy()
+        mol1.cart = True
+        mol1.basis = '6-31g*'
+        g = mol.RHF.run().MP2().run().Gradients().kernel()
+        self.assertAlmostEqual(lib.fp(g), -0.03568120792884476, 6)
+
 
 if __name__ == "__main__":
     print("Tests for MP2 gradients")