keep basis info when re-initializing with mol.from_tequila

tequilahub · Apr 4, 2024 · 175bc4a · 175bc4a
1 parent f6e41c0
commit 175bc4a
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Showing 2 changed files with 5 additions and 5 deletions.
diff --git a/src/tequila/quantumchemistry/chemistry_tools.py b/src/tequila/quantumchemistry/chemistry_tools.py
@@ -1008,7 +1008,9 @@ def get_integrals(self, orbital_coefficients=None, ordering="openfermion", ignor
             active_integrals = get_active_space_integrals(one_body_integrals=h, two_body_integrals=g,
                                                           occupied_indices=self._active_space.frozen_reference_orbitals,
                                                           active_indices=self._active_space.active_orbitals)
+
             c = active_integrals[0] + c
+
             h = active_integrals[1]
             g = NBodyTensor(elems=active_integrals[2], ordering="openfermion")
         g.reorder(to=ordering)

diff --git a/src/tequila/quantumchemistry/qc_base.py b/src/tequila/quantumchemistry/qc_base.py
@@ -108,25 +108,23 @@ def __init__(self, parameters: ParametersQC,
 
 
     @classmethod
-    def from_tequila(cls, molecule, transformation=None, basis_name=None, *args, **kwargs):
+    def from_tequila(cls, molecule, transformation=None, *args, **kwargs):
         c = molecule.integral_manager.constant_term
         h1 = molecule.integral_manager.one_body_integrals
         h2 = molecule.integral_manager.two_body_integrals
         S = molecule.integral_manager.overlap_integrals
         active_orbitals = [o.idx_total for o in molecule.integral_manager.active_orbitals]
         if transformation is None:
             transformation = molecule.transformation
-        if basis_name is None:
-            basis_name = molecule.integral_manager._orbital_type
         parameters = molecule.parameters
-        parameters.basis_set = basis_name
         return cls(nuclear_repulsion=c,
                    one_body_integrals=h1,
                    two_body_integrals=h2,
                    overlap_integrals = S,
+                   orbital_coefficients = molecule.integral_manager.orbital_coefficients,
                    active_orbitals= active_orbitals,
-                   n_electrons=molecule.n_electrons,
                    transformation=transformation,
+                   orbital_type=molecule.integral_manager._orbital_type,
                    parameters=parameters, *args, **kwargs)
 
     def supports_ucc(self):