Merge pull request #6 from sunqm/bytedance-feat/polarizability-example

Update Bytedance feat/polarizability example

Author: puzhichen

examples/29-polarizability.py

@@ -13,13 +13,11 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-
-###################################
-#  Example of Polarizability
-###################################
+'''
+Static polarizability (unit Bohr^3)
+'''
 
 import pyscf
-from gpu4pyscf.dft import rks
 from gpu4pyscf.properties import polarizability
 
 atom = '''
@@ -28,9 +26,11 @@
 H       0.7570000000     0.0000000000    -0.4696000000
 '''
 
-mol = pyscf.M(atom=atom, basis='631g', max_memory=32000)
+bas='631g'
 
-mf = rks.RKS(mol, xc='b3lyp')
+mol = pyscf.M(atom=atom, basis=bas)
+
+mf = mol.RKS(xc='b3lyp').to_gpu()
 e_gpu = mf.kernel() #  -76.3849465432042
 polar_gpu = polarizability.eval_polarizability(mf)
 print('------------------- Polarizability -----------------------------')
@@ -39,4 +39,4 @@
 [[ 6.96413065e+00  9.60315894e-18 -2.25792304e-13]
  [ 9.60315894e-18  1.48264155e+00 -6.84920815e-15]
  [-2.25792304e-13 -6.84920815e-15  4.81230498e+00]]
-"""
+"""

examples/30-nmr.py

@@ -13,13 +13,12 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-
-###################################
-#  Example of NMR shielding constant
-###################################
+'''
+NMR shielding constant. The unit is dimensionless, scaled by 10^6 to align to
+the PPM unit in chemical shifts.
+'''
 
 import pyscf
-from gpu4pyscf.dft import rks
 from gpu4pyscf.properties import shielding
 
 atom = '''
@@ -28,9 +27,11 @@
 H       0.7570000000     0.0000000000    -0.4696000000
 '''
 
-mol = pyscf.M(atom=atom, basis='631g', max_memory=32000)
+bas='631g'
 
-mf = rks.RKS(mol, xc='b3lyp')
+mol = pyscf.M(atom=atom, basis=bas)
+
+mf = mol.RKS(xc='b3lyp').to_gpu()
 e_gpu = mf.kernel() # -76.3849465432042
 msc_d, msc_p = shielding.eval_shielding(mf)
 msc = (msc_d + msc_p).get()
@@ -41,4 +42,4 @@
 Isotropic NMR shielding constant for 0-th atom is 318.1915
 Isotropic NMR shielding constant for 1-th atom is 33.0777
 Isotropic NMR shielding constant for 2-th atom is 33.0777
-"""
+"""

examples/31-ir_intensity.py

@@ -13,10 +13,9 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-
-###################################
-#  Example of IR intensity
-###################################
+'''
+IR intensity
+'''
 
 import pyscf
 from gpu4pyscf.dft import rks
@@ -28,18 +27,20 @@
 H       0.7570000000     0.0000000000    -0.4696000000
 '''
 
-mol = pyscf.M(atom=atom, basis='631g', max_memory=32000)
+bas='631g'
 
-mf = rks.RKS(mol, xc='b3lyp')
+mol = pyscf.M(atom=atom, basis=bas)
+
+mf = mol.RKS(xc='b3lyp').to_gpu()
 e_gpu = mf.kernel() # -76.3849465432042
 
 h = mf.Hessian()
 freq, intensity = ir.eval_ir_freq_intensity(mf, h)
 print('------------------- IR frequncy and intensity -----------------------------')
 for i in range(freq.shape[0]):
-    print(f"IR frequency|intensity for {i}-th mode is {freq[i]:.4f}|{intensity[i]:.4f}")
+    print(f"IR frequency|intensity for {i}-th mode is {freq[i]:.4f} (cm^-1) |{intensity[i]:.4f} (km/mol)")
+"""
+IR frequency|intensity for 0-th mode is 1613.0866 (cm^-1) |62.3982 (km/mol)
+IR frequency|intensity for 1-th mode is 3874.9540 (cm^-1) |3.7823 (km/mol)
+IR frequency|intensity for 2-th mode is 4006.0173 (cm^-1) |5.0603 (km/mol)
 """
-IR frequency|intensity for 0-th mode is 1613.0866|62.3982
-IR frequency|intensity for 1-th mode is 3874.9540|3.7823
-IR frequency|intensity for 2-th mode is 4006.0173|5.0603
-"""