enable SMD option in opt_driver (pyscf#196)

* enable thermo calculation and save to h5 * revise format * correct mistake * save * update h.kernel() to one time usage * enable SMD and add e_solvent into results * set thermo to False * enable SMD in geo-opt driver --------- Co-authored-by: xiaojie.wu <[email protected]>
bytedance · Aug 15, 2024 · dd2367f · dd2367f
1 parent 2b5a879
commit dd2367f
Showing 1 changed file with 8 additions and 1 deletion.
diff --git a/gpu4pyscf/drivers/opt_driver.py b/gpu4pyscf/drivers/opt_driver.py
@@ -84,11 +84,18 @@ def opt_mol(mol_name, config, constraints, charge=None, spin=0):
         mf = mf.to_gpu()
 
     mf.chkfile = None
-    if with_solvent:
+
+    if with_solvent and config['solvent']['method'].endswith(('PCM', 'pcm')):
         mf = mf.PCM()
         mf.with_solvent.lebedev_order = 29
         mf.with_solvent.method = config['solvent']['method'].replace('PCM','-PCM')
         mf.with_solvent.eps = config['solvent']['eps']
+
+    if with_solvent and config['solvent']['method'].endswith(('smd', 'SMD')):
+        mf = mf.SMD()
+        mf.with_solvent.lebedev_order = 29
+        mf.with_solvent.method = 'SMD'
+        mf.with_solvent.solvent = config['solvent']['solvent']
 
     mf.direct_scf_tol = 1e-14
     mf.chkfile = None