fixed magnetic contributions, added more benchmarks

burnman/data/input_raw_endmember_datasets/HeFESTo_2024_to_burnman.py

@@ -74,7 +74,13 @@ def rfloat(x, m=1.0):
     "lppv": "[Fefls][Fefls]",
 }
 
-magnetic_structural_parameters = {"fea": 0.4, "mag": 0.4, "wu": 0.6}
+magnetic_structural_parameters = {
+    "fea": {"p": 0.4},
+    "mag": {"p": 0.4},
+    "smag": {"p": 0.4},
+    "hmag": {"p": 0.4},
+    "wu": {"p": 0.6},
+}
 
 hefesto_path = "HeFESTo_parameters_010123"
 mbrdir = pathlib.Path(hefesto_path)
@@ -358,7 +364,7 @@ def rfloat(x, m=1.0):
                 # but with the zero Gibbs energy and entropy
                 # assigned to the fully ordered form,
                 # not the disordered form,.
-                p = magnetic_structural_parameters[name]
+                p = magnetic_structural_parameters[name]["p"]
                 Scrit = float(idict["S_crit"])
                 magnetic_moment = np.exp(Scrit / gas_constant) - 1.0
                 A = (518.0 / 1125.0) + (11692.0 / 15975.0) * ((1.0 / p) - 1.0)
@@ -390,7 +396,7 @@ def rfloat(x, m=1.0):
                         {
                             "Tc_0": float(idict["T_crit"]),
                             "S_D": float(idict["S_crit"]),
-                            "V_D": float(idict["V_crit"]),
+                            "V_D": float(idict["V_crit"]) / 1.0e6,
                         },
                     ]
                 ]
@@ -471,6 +477,33 @@ def rfloat(x, m=1.0):
     "        RelaxedSolution.__init__(self, solution, vrel, vunrel)\n"
 )
 
+bdg_relaxed_class = (
+    "class bridgmanite_relaxed(RelaxedSolution):\n"
+    "    def __init__(self):\n"
+    '        """RelaxedSolution model for bridgmanite (pv).\n'
+    "        Only the spin transition is relaxed.\n"
+    "        Endmembers (and site species distributions) are given in the order:\n"
+    "        - mgpv ([Mg][Si])\n"
+    "        - fepv ([Fe][Si])\n"
+    "        - alpv ([Al][Al])\n"
+    "        - hepv + hlpv ([Fef][Fef,Fels])\n"
+    "        - fapv ([Fef][Al])\n"
+    "        - crpv ([Cr][Cr])\n"
+    "        The equilibrium spin state is calculated automatically.\n"
+    '        """\n'
+    "        solution = bridgmanite()\n"
+    "        vrel = [[0.0, 0., 0., 0.5, -0.5, 0.0, 0.0]]\n"
+    "        vunrel = [\n"
+    "            [1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0],\n"
+    "            [0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0],\n"
+    "            [0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0],\n"
+    "            [0.0, 0.0, 0.0, 0.5, 0.5, 0.0, 0.0],\n"
+    "            [0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0],\n"
+    "            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0],\n"
+    "        ]\n"
+    "        RelaxedSolution.__init__(self, solution, vrel, vunrel)\n"
+)
+
 print('"""\n' "ENDMEMBERS\n" '"""\n')
 for key, mbr_prm in sorted(mbr_params.items()):
     if key == "st":
@@ -533,6 +566,8 @@ def rfloat(x, m=1.0):
 
     if key == "mw":
         print(fper_relaxed_class)
+    if key == "pv":
+        print(bdg_relaxed_class)
 
 
 print('\n"""\n' "ENDMEMBER ALIASES\n" '"""\n')

burnman/minerals/SLB_2024.py

@@ -1147,7 +1147,18 @@ def __init__(self):
         }
 
         self.property_modifiers = [
-            ["landau_slb_2022", {"Tc_0": 845.5, "S_D": 43.1758, "V_D": 0.0}]
+            [
+                "magnetic_chs",
+                {
+                    "structural_parameter": 0.4,
+                    "curie_temperature": [845.5, 0.0],
+                    "magnetic_moment": [178.9816942215617, 0.0],
+                },
+            ],
+            [
+                "linear",
+                {"delta_E": 33048.07971316818, "delta_S": 43.1758, "delta_V": 0.0},
+            ],
         ]
 
         Mineral.__init__(self)
@@ -1634,7 +1645,10 @@ def __init__(self):
         }
 
         self.property_modifiers = [
-            ["landau_slb_2022", {"Tc_0": 467.0, "S_D": 10.0, "V_D": 0.8}]
+            [
+                "landau_slb_2022",
+                {"Tc_0": 467.0, "S_D": 10.0, "V_D": 8.000000000000001e-07},
+            ]
         ]
 
         Mineral.__init__(self)
@@ -1810,7 +1824,10 @@ def __init__(self):
         }
 
         self.property_modifiers = [
-            ["landau_slb_2022", {"Tc_0": 847.0, "S_D": 5.76, "V_D": 1.35936}]
+            [
+                "landau_slb_2022",
+                {"Tc_0": 847.0, "S_D": 5.76, "V_D": 1.3593599999999998e-06},
+            ]
         ]
 
         Mineral.__init__(self)
@@ -1838,7 +1855,18 @@ def __init__(self):
         }
 
         self.property_modifiers = [
-            ["landau_slb_2022", {"Tc_0": 845.5, "S_D": 43.1758, "V_D": 0.0}]
+            [
+                "magnetic_chs",
+                {
+                    "structural_parameter": 0.4,
+                    "curie_temperature": [845.5, 0.0],
+                    "magnetic_moment": [178.9816942215617, 0.0],
+                },
+            ],
+            [
+                "linear",
+                {"delta_E": 33048.07971316818, "delta_S": 43.1758, "delta_V": 0.0},
+            ],
         ]
 
         Mineral.__init__(self)
@@ -2372,6 +2400,32 @@ def __init__(self, molar_fractions=None):
         Solution.__init__(self, molar_fractions=molar_fractions)
 
 
+class bridgmanite_relaxed(RelaxedSolution):
+    def __init__(self):
+        """RelaxedSolution model for bridgmanite (pv).
+        Only the spin transition is relaxed.
+        Endmembers (and site species distributions) are given in the order:
+        - mgpv ([Mg][Si])
+        - fepv ([Fe][Si])
+        - alpv ([Al][Al])
+        - hepv + hlpv ([Fef][Fef,Fels])
+        - fapv ([Fef][Al])
+        - crpv ([Cr][Cr])
+        The equilibrium spin state is calculated automatically.
+        """
+        solution = bridgmanite()
+        vrel = [[0.0, 0.0, 0.0, 0.5, -0.5, 0.0, 0.0]]
+        vunrel = [
+            [1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
+            [0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0],
+            [0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0],
+            [0.0, 0.0, 0.0, 0.5, 0.5, 0.0, 0.0],
+            [0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0],
+            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0],
+        ]
+        RelaxedSolution.__init__(self, solution, vrel, vunrel)
+
+
 class ringwoodite(Solution):
     def __init__(self, molar_fractions=None):
         """SymmetricRegularSolution model for ringwoodite (ri).