introduce default jastrow as elec-elec pade jastrow

NLESC-JCER · Dec 5, 2023 · fab56a9 · fab56a9
1 parent 07e1442
commit fab56a9
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Showing 2 changed files with 4 additions and 3 deletions.
diff --git a/qmctorch/scf/molecule.py b/qmctorch/scf/molecule.py
@@ -41,7 +41,7 @@ def __init__(  # pylint: disable=too-many-arguments
             calculator (str, optional): selet scf calculator. Defaults to 'adf'.
                 - pyscf : PySCF calculator
                 - adf : ADF2020+ calculator
-                - adf2019 : ADF2019 calculatori
+                - adf2019 : ADF2019 calculator
             scf (str, optional): select scf level of theory. Defaults to 'hf'.
                 - hf : perform a Hatree-Fock calculation to obtain the molecular orbital coefficients
                 - dft : perform a density functional theory using the local density approximation

diff --git a/qmctorch/solver/solver.py b/qmctorch/solver/solver.py
@@ -106,8 +106,9 @@ def set_params_requires_grad(self, wf_params=True, geo_params=False):
         self.wf.fc.weight.requires_grad = wf_params
 
         if hasattr(self.wf, "jastrow"):
-            for param in self.wf.jastrow.parameters():
-                param.requires_grad = wf_params
+            if self.wf.jastrow is not None:
+                for param in self.wf.jastrow.parameters():
+                    param.requires_grad = wf_params
 
         # no opt the atom positions
         self.wf.ao.atom_coords.requires_grad = geo_params