Add unit tests of checking consistency of NMR, polarizability, and IR…

… with PySCF (#261)

* compare with pyscf on cpu

* ruff

.github/workflows/unittest.yml

@@ -25,6 +25,7 @@ jobs:
         python3 -m pip install --upgrade pip
         pip3 install flake8 pytest coverage pytest-cov pyscf-dispersion
         pip3 install pyscf --upgrade
+        pip3 install git+https://github.com/pyscf/properties --upgrade
         pip3 install numpy --upgrade
         pip3 install h5py --upgrade
         pip3 install gpu4pyscf-libxc-cuda12x --upgrade

gpu4pyscf/properties/tests/test_ir_intensity.py

@@ -17,9 +17,15 @@
 import numpy as np
 import pyscf
 from pyscf import lib
+from pyscf.dft import rks as rks_cpu
 from gpu4pyscf.dft import rks, uks
 from gpu4pyscf.properties import ir
 
+try:
+    from pyscf.prop import infrared
+except Exception:
+    infrared = None
+
 lib.num_threads(8)
 
 atom = '''
@@ -53,6 +59,24 @@ def run_dft_df_if(xc):
     freq, intensity = ir.eval_ir_freq_intensity(mf, h)
     return e_dft, freq, intensity
 
+def _vs_cpu(xc):
+    mf = rks.RKS(mol, xc=xc)
+    mf.grids.level = grids_level
+    mf.conv_tol = 1e-13
+    mf.conv_tol_cpscf = 1e-7
+    e_gpu = mf.kernel()
+    h = mf.Hessian()
+    freq, intensity_gpu = ir.eval_ir_freq_intensity(mf, h)
+
+    mf_cpu = rks_cpu.RKS(mol, xc=xc)
+    mf.grids.level = grids_level
+    mf_cpu.conv_tol = 1e-13
+    mf_cpu.conv_tol_cpscf = 1e-7
+    e_cpu = mf_cpu.kernel()
+    mf_ir = infrared.rks.Infrared(mf_cpu).run()
+    assert np.abs(e_gpu - e_cpu) < 1e-5
+    assert np.linalg.norm(mf_ir.ir_inten - intensity_gpu.get()) < 1e-2
+
 
 class KnownValues(unittest.TestCase):
     '''
@@ -90,12 +114,13 @@ def test_rks_b3lyp_df(self):
         assert np.allclose(e_tot, -76.4666819537)
         qchem_freq = np.array([1630.86, 3850.08, 3949.35])
         qchem_intensity = np.array([69.334, 4.675, 47.943])
-        print(freq, intensity)
         assert np.allclose(freq, qchem_freq, rtol=1e-03)
         assert np.allclose(intensity, qchem_intensity, rtol=1e-02)
 
-
+    @unittest.skipIf(infrared is None, "Skipping test if pyscf.properties is not installed")
+    def test_cpu(self):
+        _vs_cpu('b3lyp')
 
 if __name__ == "__main__":
     print("Full Tests for ir intensity")
-    unittest.main()
+    unittest.main()

gpu4pyscf/properties/tests/test_polarizability.py

@@ -17,9 +17,15 @@
 import numpy as np
 import pyscf
 from pyscf import lib
+from pyscf.dft import rks as rks_cpu
 from gpu4pyscf.dft import rks, uks
 from gpu4pyscf.properties import polarizability
 
+try:
+    from pyscf.prop import polarizability as polar
+except Exception:
+    polar = None
+
 lib.num_threads(8)
 
 atom = '''
@@ -57,6 +63,19 @@ def run_dft_df_polarizability(xc):
     polar = polarizability.eval_polarizability(mf)
     return e_dft, polar
 
+def _vs_cpu(xc):
+    mf = rks.RKS(mol, xc=xc)
+    mf.grids.level = grids_level
+    e_gpu = mf.kernel()
+    polar_gpu = polarizability.eval_polarizability(mf)
+
+    mf_cpu = rks_cpu.RKS(mol, xc=xc)
+    mf_cpu.conv_tol = 1e-12
+    e_cpu = mf_cpu.kernel()
+    polar_cpu = polar.rhf.Polarizability(mf_cpu).polarizability()
+
+    assert np.abs(e_gpu - e_cpu) < 1e-5
+    assert np.linalg.norm(polar_cpu - polar_gpu) < 1e-3
 
 class KnownValues(unittest.TestCase):
     '''
@@ -121,7 +140,9 @@ def test_rks_b3lyp_df(self):
                                  [ -0.0000000,    -0.0000000,      7.5688173]])
         assert np.allclose(polar, qchem_polar)
 
-
+    @unittest.skipIf(polar is None, "Skipping test if pyscf.properties is not installed")
+    def test_cpu(self):
+        _vs_cpu('b3lyp')
 
 if __name__ == "__main__":
     print("Full Tests for polarizabillity")

gpu4pyscf/properties/tests/test_shielding.py

@@ -17,9 +17,15 @@
 import numpy as np
 import pyscf
 from pyscf import lib
+from pyscf.dft import rks as rks_cpu
 from gpu4pyscf.dft import rks, uks
 from gpu4pyscf.properties import shielding
 
+try:
+    from pyscf.prop import nmr
+except Exception:
+    nmr = None
+
 lib.num_threads(8)
 
 atom = '''
@@ -57,6 +63,21 @@ def run_dft_df_nmr_shielding(xc):
     tensor = shielding.eval_shielding(mf)
     return e_dft, tensor
 
+def _vs_cpu(xc):
+    mf = rks.RKS(mol, xc=xc)
+    mf.grids.level = grids_level
+    mf.conv_tol = 1e-12
+    e_gpu = mf.kernel()
+    msc_d, msc_p = shielding.eval_shielding(mf)
+    msc = (msc_d + msc_p).get()
+
+    mf_cpu = rks_cpu.RKS(mol, xc=xc)
+    mf_cpu.conv_tol = 1e-12
+    e_cpu = mf_cpu.kernel()
+    msc_cpu = nmr.RKS(mf_cpu).kernel()
+
+    assert np.abs(e_gpu - e_cpu) < 1e-5
+    assert np.linalg.norm(msc - msc_cpu) < 1e-3
 
 class KnownValues(unittest.TestCase):
     '''
@@ -150,6 +171,10 @@ def test_rks_b3lyp_df(self):
         assert np.allclose(e_tot, -76.4666819553)
         assert np.allclose(isotropic_pyscf, isotropic_qchem, rtol=1.0E-4)
 
+    @unittest.skipIf(nmr is None, "Skipping test if pyscf.properties is not installed")
+    def test_cpu(self):
+        _vs_cpu('b3lyp')
+
 if __name__ == "__main__":
     print("Full Tests for NMR Shielding Constants")
     unittest.main()