MultiOptPy 1.20.2__py3-none-any.whl

multioptpy/Potential/anharmonic_keep_potential.py

@@ -0,0 +1,28 @@
+
+from multioptpy.Parameters.parameter import UnitValueLib
+import math
+import torch
+
+class StructAnharmonicKeepPotential:
+    def __init__(self, **kwarg):
+        self.config = kwarg
+        UVL = UnitValueLib()
+        self.hartree2kcalmol = UVL.hartree2kcalmol 
+        self.bohr2angstroms = UVL.bohr2angstroms 
+        self.hartree2kjmol = UVL.hartree2kjmol 
+        return
+    def calc_energy(self, geom_num_list, bias_pot_params=[]):
+        """
+        # required variables: self.config["anharmonic_keep_pot_spring_const"],
+                              self.config["anharmonic_keep_pot_potential_well_depth"]
+                              self.config["anharmonic_keep_pot_atom_pairs"]
+                              self.config["anharmonic_keep_pot_distance"]
+
+        """
+        vector = torch.linalg.norm((geom_num_list[self.config["anharmonic_keep_pot_atom_pairs"][0]-1] - geom_num_list[self.config["anharmonic_keep_pot_atom_pairs"][1]-1]), ord=2)
+        if self.config["anharmonic_keep_pot_potential_well_depth"] != 0.0:
+            energy = self.config["anharmonic_keep_pot_potential_well_depth"] * ( 1.0 - torch.exp( - math.sqrt(self.config["anharmonic_keep_pot_spring_const"] / (2 * self.config["anharmonic_keep_pot_potential_well_depth"])) * (vector - self.config["anharmonic_keep_pot_distance"]/self.bohr2angstroms)) ) ** 2
+        else:
+            energy = torch.tensor(0.0, requires_grad=True, dtype=torch.float32)
+
+        return energy