Major revision of overlap structure

McCoyGroup · Feb 15, 2024 · 0583934 · 0583934
1 parent b30d5c6
commit 0583934
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Showing 5 changed files with 1,074 additions and 655 deletions.
diff --git a/Psience/AnalyticModels/AnalyticModelConstructors.py b/Psience/AnalyticModels/AnalyticModelConstructors.py
@@ -714,6 +714,7 @@ def setup_DVR(self,
                   domain=None, divs=None,
                   use_normal_modes=False,
                   expansion_order=None,
+                  potential_function=None,
                   **params
                   ):
         if use_normal_modes:
@@ -728,6 +729,8 @@ def setup_DVR(self,
 
         from ..DVR import DVR
         params = dict(self.get_DVR_parameters(expansion_order=expansion_order), **params)
+        if potential_function is not None:
+            params['potential_function'] = potential_function
         return DVR(
             domain=domain,
             divs=divs,

diff --git a/Psience/DGB/DGB.py b/Psience/DGB/DGB.py
@@ -143,7 +143,8 @@ def construct(cls,
                   momenta=None,
                   poly_coeffs=None,
                   pairwise_potential_functions=None,
-                  dipole_function=None
+                  dipole_function=None,
+                  kinetic_options=None
                   ):
         logger = Logger.lookup(logger)
         parallelizer = Parallelizer.lookup(parallelizer)
@@ -164,7 +165,8 @@ def construct(cls,
             momenta=momenta,
             poly_coeffs=poly_coeffs,
             logger=logger,
-            parallelizer=parallelizer
+            parallelizer=parallelizer,
+            kinetic_options=kinetic_options
         )
         if optimize_centers:
             if not isinstance(optimize_centers, (list, tuple)):
@@ -203,6 +205,7 @@ def construct_gaussians(cls,
                             coordinate_selection=None,
                             cartesians=None,
                             modes=None,
+                            kinetic_options=None,
                             transformations=None,
                             # projection_indices=projection_indices,
                             momenta=None,
@@ -233,7 +236,7 @@ def construct_gaussians(cls,
             cartesians=cartesians,
             modes=modes,
             transformations=transformations,
-            # projection_indices=projection_indices,
+            kinetic_options=kinetic_options,
             momenta=momenta,
             poly_coeffs=poly_coeffs,
             logger=logger,