removed charge/spin from adf calculator

NLESC-JCER · Nov 30, 2023 · 327e07e · 327e07e
1 parent 0a08ee0
commit 327e07e
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Showing 2 changed files with 12 additions and 5 deletions.
diff --git a/docs/example/scf/scf.py b/docs/example/scf/scf.py
@@ -2,9 +2,9 @@
 
 # Select the SCF calculator
 calc = ['pyscf',            # pyscf  
-        'adf',          # adf 2019 
-        'adf2019'               # adf 2020+
-    ][0]
+        'adf',              # adf 2020+ 
+        'adf2019'           # adf 2019
+    ][1]
 
 # select an appropriate basis
 basis = {
@@ -17,7 +17,8 @@
 mol = Molecule(atom='H 0 0 -0.69; H 0 0 0.69',
             calculator=calc,
             basis=basis,
-            unit='bohr')
+            unit='bohr',
+            redo_scf=True)
 
 
 
diff --git a/qmctorch/scf/calculator/adf.py b/qmctorch/scf/calculator/adf.py
@@ -32,6 +32,12 @@ def __init__(  # pylint: disable=too-many-arguments
             savefile,
         )
 
+        if charge != 0:
+            raise ValueError("ADF calculator does not support charge yet, open an issue in the repo :)")
+
+        if spin != 0:
+            raise ValueError("ADF calculator does not support spin polarization yet, open an issue in the repo :)")
+
         # basis from the emma paper
         self.additional_basis_type = ["VB1", "VB2", "VB3", "CVB1", "CVB2", "CVB3"]
 
@@ -128,7 +134,7 @@ def get_plams_settings(self):
         sett.input.adf.totalenergy = True
 
         # charge info
-        sett.input.charge = "%d %d" % (self.charge, self.spin)
+        # sett.input.adf.charge = "%d %d" % (self.charge, self.spin)
 
         # spin info
         sett.input.unrestricted = False