fix Sr and Sr ion Marinescu potential

Author: johannes-moegerle

src/rydstate/species/strontium/__init__.py

@@ -8,8 +8,6 @@
     PotentialCoulombStrontium88,
     PotentialFei2009Strontium87,
     PotentialFei2009Strontium88,
-    PotentialMarinescu1994Strontium87,
-    PotentialMarinescu1994Strontium88,
 )
 from rydstate.species.strontium.sqdt_data import SQDTStrontium88
 
@@ -24,8 +22,6 @@
     "PotentialCoulombStrontium88",
     "PotentialFei2009Strontium87",
     "PotentialFei2009Strontium88",
-    "PotentialMarinescu1994Strontium87",
-    "PotentialMarinescu1994Strontium88",
     "SQDTStrontium88",
     "sr87_mqdt_fmodel_data",
     "sr88_mqdt_fmodel_data",

src/rydstate/species/strontium/potential_data.py

@@ -1,6 +1,4 @@
-from typing import ClassVar
-
-from rydstate.species.potential import PotentialCoulomb, PotentialFei2009, PotentialMarinescu1994
+from rydstate.species.potential import PotentialCoulomb, PotentialFei2009
 
 
 class PotentialCoulombStrontium87(PotentialCoulomb):
@@ -23,22 +21,3 @@ class PotentialFei2009Strontium87(_PotentialFei2009StrontiumAbstract):
 
 class PotentialFei2009Strontium88(_PotentialFei2009StrontiumAbstract):
     species = "Sr88"
-
-
-class _PotentialMarinescu1994StrontiumAbstract(PotentialMarinescu1994):
-    alpha_c_marinescu_1994 = 7.5
-    r_c_dict_marinescu_1994: ClassVar = {0: 1.59, 1: 1.58, 2: 1.57, 3: 1.56}
-    model_potential_parameter_marinescu_1994: ClassVar = {
-        0: (3.36124, 1.3337, 0, 5.94337),
-        1: (3.28205, 1.24035, 0, 3.78861),
-        2: (2.155, 1.4545, 0, 4.5111),
-        3: (2.1547, 1.14099, 0, 2.1987),
-    }
-
-
-class PotentialMarinescu1994Strontium87(_PotentialMarinescu1994StrontiumAbstract):
-    species = "Sr87"
-
-
-class PotentialMarinescu1994Strontium88(_PotentialMarinescu1994StrontiumAbstract):
-    species = "Sr88"

src/rydstate/species/strontium_ion/__init__.py

@@ -5,6 +5,8 @@
 from rydstate.species.strontium_ion.potential_data import (
     PotentialCoulombStrontium87Ion,
     PotentialCoulombStrontium88Ion,
+    PotentialMarinescu1994Strontium87Ion,
+    PotentialMarinescu1994Strontium88Ion,
 )
 from rydstate.species.strontium_ion.sqdt_data import SQDTStrontium87Ion, SQDTStrontium88Ion
 
@@ -13,6 +15,8 @@
     "ElementPropertiesStrontium88Ion",
     "PotentialCoulombStrontium87Ion",
     "PotentialCoulombStrontium88Ion",
+    "PotentialMarinescu1994Strontium87Ion",
+    "PotentialMarinescu1994Strontium88Ion",
     "SQDTStrontium87Ion",
     "SQDTStrontium88Ion",
 ]

src/rydstate/species/strontium_ion/potential_data.py

@@ -1,11 +1,38 @@
-from rydstate.species.potential import PotentialCoulomb
+from typing import ClassVar
+
+from rydstate.species.potential import PotentialCoulomb, PotentialMarinescu1994
 
 
 class PotentialCoulombStrontium87Ion(PotentialCoulomb):
-    is_default = True
     species = "Sr87_ion"
 
 
 class PotentialCoulombStrontium88Ion(PotentialCoulomb):
+    species = "Sr88_ion"
+
+
+class _PotentialMarinescu1994StrontiumIonAbstract(PotentialMarinescu1994):
     is_default = True
+    # these values are taken from
+    # Greene, Aymar (1991), https://doi.org/10.1103/PhysRevA.44.1773
+    # Note that the potential there is defined with Marinescu a_j = Greene \alpha_i as follows:
+    # a_1 = \alpha_1
+    # a_2 = \alpha_3
+    # a_3 = \alpha_2
+    # and a_4 = 0
+    alpha_c_marinescu_1994 = 7.5
+    r_c_dict_marinescu_1994: ClassVar = {0: 1.7965, 1: 1.3960, 2: 1.6820, 3: 1.0057}
+    model_potential_parameter_marinescu_1994: ClassVar = {
+        0: (3.4187, 1.5915, 4.7332, 0),
+        1: (3.3235, 1.5712, 2.2539, 0),
+        2: (3.2533, 1.5996, 3.2330, 0),
+        3: (5.3540, 5.6624, 7.9517, 0),
+    }
+
+
+class PotentialMarinescu1994Strontium87Ion(_PotentialMarinescu1994StrontiumIonAbstract):
+    species = "Sr87_ion"
+
+
+class PotentialMarinescu1994Strontium88Ion(_PotentialMarinescu1994StrontiumIonAbstract):
     species = "Sr88_ion"