improved unit test

bytedance · Nov 19, 2023 · a719966 · a719966
1 parent 796b5a6
commit a719966
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Showing 3 changed files with 6 additions and 4 deletions.
diff --git a/gpu4pyscf/solvent/grad/pcm.py b/gpu4pyscf/solvent/grad/pcm.py
@@ -185,7 +185,8 @@ def grad_qv(pcmobj, dm):
     # rebuild with aosym
     intopt.build(1e-14, diag_block_with_triu=True, aosym=False)
     coeff = intopt.coeff
-    dm_cart = cupy.einsum('pi,ij,qj->pq', coeff, dm, coeff)
+    dm_cart = coeff @ dm @ coeff.T
+    #dm_cart = cupy.einsum('pi,ij,qj->pq', coeff, dm, coeff)
 
     dvj, _ = int3c2e.get_int3c2e_ip_jk(intopt, 0, 'ip1', q_sym, None, dm_cart)
     dq, _ = int3c2e.get_int3c2e_ip_jk(intopt, 0, 'ip2', q_sym, None, dm_cart)

diff --git a/gpu4pyscf/solvent/hessian/pcm.py b/gpu4pyscf/solvent/hessian/pcm.py
@@ -97,7 +97,8 @@ def hess_qv(pcmobj, dm, verbose=None):
     # rebuild with aosym
     intopt.build(1e-14, diag_block_with_triu=True, aosym=False)
     coeff = intopt.coeff
-    dm_cart = cupy.einsum('pi,ij,qj->pq', coeff, dm, coeff)
+    dm_cart = coeff @ dm @ coeff.T
+    #dm_cart = cupy.einsum('pi,ij,qj->pq', coeff, dm, coeff)
 
     dvj, _ = int3c2e.get_int3c2e_ipip1_hjk(intopt, q_sym, None, dm_cart, with_k=False)
     dq, _ = int3c2e.get_int3c2e_ipvip1_hjk(intopt, q_sym, None, dm_cart, with_k=False)

diff --git a/gpu4pyscf/solvent/tests/test_pcm_hessian.py b/gpu4pyscf/solvent/tests/test_pcm_hessian.py
@@ -74,14 +74,13 @@ def _check_hessian(mf, h, ix=0, iy=0):
     _, g1 = g_scanner(pmol)
 
     h_fd = (g0 - g1)/2.0/eps
-    pmol.set_geom_(coords, unit='Bohr')
-    pmol.build()
 
     print(f'Norm of H({ix},{iy}) diff, {np.linalg.norm(h[ix,:,iy,:] - h_fd)}')
     assert(np.linalg.norm(h[ix,:,iy,:] - h_fd) < tol)
 
 class KnownValues(unittest.TestCase):
     def test_hess_cpcm(self):
+        print('testing C-PCM Hessian')
         mf = _make_mf(method='C-PCM')
         hobj = mf.Hessian()
         hobj.set(auxbasis_response=2)
@@ -90,6 +89,7 @@ def test_hess_cpcm(self):
         _check_hessian(mf, h, ix=0, iy=1)
 
     def test_hess_iefpcm(self):
+        print("testing IEF-PCM hessian")
         mf = _make_mf(method='IEF-PCM')
         hobj = mf.Hessian()
         hobj.set(auxbasis_response=2)