bugfix in opt_driver (pyscf#187)

* bugfix in opt_driver

* revert unnecessary changes

* unchange dft_driver.py

* delete tmp file

gpu4pyscf/drivers/constraints.txt

@@ -0,0 +1,2 @@
+$scan
+dihedral 2 1 5 6 100.0 120.0 3

gpu4pyscf/drivers/ethane.xyz

@@ -0,0 +1,10 @@
+8
+
+C                 -4.13498124    0.70342204    0.00000000
+H                 -3.53650966   -0.16516720   -0.17967886
+H                 -4.07172084    1.36057017   -0.84205371
+H                 -5.15338585    0.41046458    0.14808100
+C                 -3.62163902    1.42937832    1.25740497
+H                 -3.68306794    2.48719615    1.10858318
+H                 -4.22133413    1.15219316    2.09909028
+H                 -2.60384227    1.15314360    1.43819258

gpu4pyscf/drivers/opt_driver.py

@@ -158,6 +158,6 @@ def callback(envs):
     for i, mol_name in enumerate(config['molecules']):
         constraints = None
         if 'constraints' in config and config['constraints']:
-            assert len(config['constraints']) == len(config['molecule'])
+            assert len(config['constraints']) == len(config['molecules'])
             constraints = config['constraints'][i]
         opt_mol(mol_name, config, constraints, charge=args.charge, spin=args.spin)

gpu4pyscf/drivers/opt_sample.json

@@ -2,11 +2,18 @@
     "input_dir": "./",
     "output_dir": "./",
     "molecules": [
-        "h2o.xyz",
-        "h2o.xyz",
-        "h2o.xyz",
-        "h2o.xyz",
-        "h2o.xyz"
+        "ethane.xyz",
+        "ethane.xyz",
+        "ethane.xyz",
+        "ethane.xyz",
+        "ethane.xyz"
+    ],
+    "constraints": [
+        "constraints.txt",
+        "constraints.txt",
+        "constraints.txt",
+        "constraints.txt",
+        "constraints.txt"
     ],
     "basis": "def2-tzvpp",
     "xc": "b3lyp",
@@ -17,7 +24,5 @@
         "method": "CPCM"
     },
     "with_gpu": true,
-    "with_df": true,
-    "with_grad": true,
-    "with_hess": true
+    "with_df": true
 }]