Bugfix in NMR shielding with LDA

README.md

@@ -51,8 +51,8 @@ Features
 - PCM models, SMD model, their analytical gradients, and semi-analytical Hessian matrix;
 - Unrestricted Hartree-Fock and Unrestricted DFT, gradient, and Hessian;
 - MP2/DF-MP2 and CCSD (experimental);
-- Polarizability, IR, and NMR shielding
-- QM/MM with PBC
+- Polarizability, IR, and NMR shielding (experimental);
+- QM/MM with PBC;
 - CHELPG, ESP, and RESP atomic charge
 
 Limitations

gpu4pyscf/properties/shielding.py

@@ -93,7 +93,7 @@ def nr_rks(ni, mol, grids, xc_code, dms):
             giao = cupy.array(giao)
             giao_aux = giao[:,:,index]
             for idirect in range(3):
-                vtmp = contract('pu,p,vp->uv', giao_aux[idirect], wv, ao)
+                vtmp = contract('pu,vp->uv', giao_aux[idirect], wv*ao)
                 vtmp = cupy.ascontiguousarray(vtmp)
                 add_sparse(vmat[idirect], vtmp, index)
 

gpu4pyscf/properties/tests/test_shielding.py

@@ -114,6 +114,15 @@ class KnownValues(unittest.TestCase):
    Atom H     3      31.39160966       19.36647972
 
     '''
+    def test_rks_lda(self):
+        print('-------- RKS LDA -------------')
+        e_tot, tensor = run_dft_nmr_shielding('LDA,vwn5')
+        nmr_total = tensor[0].get()+tensor[1].get()
+        isotropic_pyscf = np.array([nmr_total[0].trace()/3, nmr_total[1].trace()/3, nmr_total[2].trace()/3])
+        isotropic_qchem = np.array([338.70405899, 31.07348461, 31.07259871])
+        assert np.allclose(e_tot, -75.90464078)
+        assert np.allclose(isotropic_pyscf, isotropic_qchem, rtol=1.0E-4)
+
     def test_rks_b3lyp(self):
         print('-------- RKS B3LYP -------------')
         e_tot, tensor = run_dft_nmr_shielding('B3LYP')
@@ -123,6 +132,15 @@ def test_rks_b3lyp(self):
         assert np.allclose(e_tot, -76.4666494276)
         assert np.allclose(isotropic_pyscf, isotropic_qchem, rtol=1.0E-4)
 
+    def test_rks_lda_df(self):
+        print('-------- RKS density fitting LDA -------------')
+        e_tot, tensor = run_dft_df_nmr_shielding('LDA,vwn5')
+        nmr_total = tensor[0].get()+tensor[1].get()
+        isotropic_pyscf = np.array([nmr_total[0].trace()/3, nmr_total[1].trace()/3, nmr_total[2].trace()/3])
+        isotropic_qchem = np.array([338.71137749, 31.07428641, 31.07339795])
+        assert np.allclose(e_tot, -75.90467665)
+        assert np.allclose(isotropic_pyscf, isotropic_qchem, rtol=1.0E-4)
+
     def test_rks_b3lyp_df(self):
         print('-------- RKS density fitting B3LYP -------------')
         e_tot, tensor = run_dft_df_nmr_shielding('B3LYP')
@@ -132,7 +150,6 @@ def test_rks_b3lyp_df(self):
         assert np.allclose(e_tot, -76.4666819553)
         assert np.allclose(isotropic_pyscf, isotropic_qchem, rtol=1.0E-4)
 
-
 if __name__ == "__main__":
-    print("Full Tests for nmr shielding constants")
+    print("Full Tests for NMR Shielding Constants")
     unittest.main()