add the example of tddft gradient

bytedance · Feb 25, 2025 · 8f1d05c · 8f1d05c
1 parent afbafdf
commit 8f1d05c
Show file tree

Hide file tree

Showing 2 changed files with 16 additions and 4 deletions.
diff --git a/examples/26-tddft.py b/examples/26-tddft.py
@@ -39,7 +39,7 @@
 print('------------------- TDDFT -----------------------------')
 td = mf.TDDFT().set(nstates=5)
 assert td.device == 'gpu'
-e_tddft = td.kernel()[0] # [ 7.51061148  9.42243504  9.76601005 11.74384344 13.5974535 ]
+e_tddft = td.kernel()[0] # [ 7.51061679  9.42244054  9.76601486 11.7438481  13.59746126]
 print('5 TDDFT excitation energy by GPU4PySCF')
 
 print('------------------- TDA -----------------------------')

diff --git a/examples/27-tddft_grad.py b/examples/27-tddft_grad.py
@@ -39,12 +39,17 @@
 print('------------------- TDDFT -----------------------------')
 td = mf.TDDFT().set(nstates=5)
 assert td.device == 'gpu'
-td.lindep=1.0E-6
-e_tddft = td.kernel()[0] # [ 7.51061148  9.42243504  9.76601005 11.74384344 13.5974535 ]
+e_tddft = td.kernel()[0] # [ 7.51061679  9.42244054  9.76601486 11.7438481  13.59746126]
 print('The gradient of first TDDFT excitation energy by GPU4PySCF')
 g = td.nuc_grad_method()
 g.kernel()
 """
+--------- TDDFT gradients for state 1 ----------
+         x                y                z
+0 O    -0.0000000000    -0.0000000000    -0.0905260686
+1 H     0.0605260326     0.0000000000     0.0452632584
+2 H    -0.0605260326     0.0000000000     0.0452632584
+----------------------------------------------
 """
 
 print('------------------- TDA -----------------------------')
@@ -54,4 +59,11 @@
 print('The gradient of first TDA excitation energy by GPU4PySCF')
 g = td.nuc_grad_method()
 g.kernel()
-
+"""
+--------- TDA gradients for state 1 ----------
+         x                y                z
+0 O    -0.0000000000     0.0000000000    -0.0901093713
+1 H     0.0598455827    -0.0000000000     0.0450549086
+2 H    -0.0598455827    -0.0000000000     0.0450549086
+----------------------------------------------
+"""