Add a test for ir intensity WIP

bytedance · May 7, 2024 · bb955db · bb955db
1 parent 8ffa5e0
commit bb955db
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Showing 2 changed files with 13 additions and 6 deletions.
diff --git a/gpu4pyscf/properties/ir.py b/gpu4pyscf/properties/ir.py
@@ -47,9 +47,11 @@ def eval_ir_freq_intensity(mf, hessian_obj):
     atom_charges = mf.mol.atom_charges()
     mass = cupy.array([elements.MASSES[atom_charges[i]] for i in range(natm)])
     intensity = cupy.zeros((3*natm))
-    hessian_mass = contract('ijkl,i,j->ijkl', hessian,
-                             1/cupy.sqrt(mass), 1/cupy.sqrt(mass))
-
+    # hessian_mass = contract('ijkl,i,j->ijkl', hessian,
+    #                          1/cupy.sqrt(mass), 1/cupy.sqrt(mass))
+    hessian_mass = contract('ijkl,i->ijkl', cupy.array(hessian), 1/cupy.sqrt(mass))
+    hessian_mass = contract('ijkl,j->ijkl', hessian_mass, 1/cupy.sqrt(mass))
+
     TR = thermo._get_TR(mass.get(), mf.mol.atom_coords())
     TRspace = []
     TRspace.append(TR[:3])

diff --git a/gpu4pyscf/properties/tests/test_ir_intensity.py b/gpu4pyscf/properties/tests/test_ir_intensity.py
@@ -54,10 +54,13 @@ def run_dft_ir(xc):
 def run_dft_df_if(xc):
     mf = rks.RKS(mol, xc=xc).density_fit(auxbasis='def2-universal-jkfit')
     mf.grids.level = grids_level
+    mf.conv_tol_cpscf = 1e-3
     e_dft = mf.kernel()
     h = mf.Hessian()
     h.auxbasis_response = 2 
-    polar = ir.eval_ir_freq_intensity(mf, h)
+    # h_debug = h.kernel()
+    # print(h_debug)
+    freq, intensity = ir.eval_ir_freq_intensity(mf, h)
     return e_dft, freq, intensity
 
 
@@ -113,7 +116,8 @@ def test_rks_b3lyp(self):
         qchem_polar = np.array([ [ 8.5899463,    -0.0000000,     -0.0000000],
                                  [-0.0000000,     6.0162267,     -0.0000000],
                                  [-0.0000000,    -0.0000000,      7.5683123]])
-        assert np.allclose(polar, qchem_polar)
+        print(freq, intensity)
+        # assert np.allclose(polar, qchem_polar)
 
     def test_rks_b3lyp_df(self):
         print('-------- RKS density fitting B3LYP -------------')
@@ -122,7 +126,8 @@ def test_rks_b3lyp_df(self):
         qchem_polar = np.array([ [  8.5902540,    -0.0000000,     -0.0000000],
                                  [  0.0000000,     6.0167648,     -0.0000000],
                                  [ -0.0000000,    -0.0000000,      7.5688173]])
-        assert np.allclose(polar, qchem_polar)
+        print(freq, intensity)
+        # assert np.allclose(polar, qchem_polar)