MultiOptPy 1.20.2__py3-none-any.whl

multioptpy/Optimizer/sadam.py

@@ -0,0 +1,60 @@
+import numpy as np
+import copy
+
+         
+class SAdam:
+    def __init__(self, **config):
+        #arXiv:1908.00700v2
+        self.adam_count = 1
+        self.DELTA = 10.0
+        self.beta_m = 0.9
+        self.beta_v = 0.999
+        self.Epsilon = 1e-8
+        self.Initialization = True
+        self.config = config
+        self.hessian = None
+        self.bias_hessian = None
+   
+        return
+    
+    def run(self, geom_num_list, B_g, pre_B_g=[], pre_geom=[], B_e=0.0, pre_B_e=0.0, pre_move_vector=[], initial_geom_num_list=[], g=[], pre_g=[]):
+        print("SAdam")
+        if self.Initialization:
+            self.adam_m = geom_num_list * 0.0
+            self.adam_v = geom_num_list * 0.0
+            self.Initialization = False
+        
+        adam_count = self.adam_count
+        adam_m = self.adam_m
+        adam_v = self.adam_v
+        new_adam_m = adam_m*0.0
+        new_adam_v = adam_v*0.0
+        
+        for i in range(len(geom_num_list)):
+            new_adam_m[i] = copy.copy(self.beta_m*adam_m[i] + (1.0-self.beta_m)*(B_g[i]))
+            new_adam_v[i] = copy.copy(self.beta_v*adam_v[i] + (1.0-self.beta_v)*(B_g[i])**2)
+    
+        move_vector = []
+        
+        for i in range(len(geom_num_list)):
+            move_vector.append(self.DELTA*new_adam_m[i]/(np.log(1.0 + np.exp(np.sqrt(new_adam_v[i])))+self.Epsilon))
+                
+        self.adam_m = new_adam_m
+        self.adam_v = new_adam_v
+        self.adam_count += 1
+
+        return move_vector#Bohr.
+    def set_hessian(self, hessian):
+        self.hessian = hessian
+        return
+
+    def set_bias_hessian(self, bias_hessian):
+        self.bias_hessian = bias_hessian
+        return
+    
+    
+    def get_hessian(self):
+        return self.hessian
+    
+    def get_bias_hessian(self):
+        return self.bias_hessian

multioptpy/Optimizer/samsgrad.py

@@ -0,0 +1,63 @@
+import numpy as np
+import copy
+
+
+    
+class SAMSGrad:
+    def __init__(self, **config):
+        #arXiv:1908.00700v2
+        self.adam_count = 1
+        self.DELTA = 10.0
+        self.beta_m = 0.9
+        self.beta_v = 0.999
+        self.Epsilon = 1e-8
+        self.Initialization = True
+        self.config = config
+        self.hessian = None
+        self.bias_hessian = None
+   
+        return
+    
+    def run(self, geom_num_list, B_g, pre_B_g=[], pre_geom=[], B_e=0.0, pre_B_e=0.0, pre_move_vector=[], initial_geom_num_list=[], g=[], pre_g=[]):
+        print("SAMSGrad")
+        if self.Initialization:
+            self.adam_m = geom_num_list * 0.0
+            self.adam_v = geom_num_list * 0.0
+            self.Initialization = False
+        
+        adam_count = self.adam_count
+        adam_m = self.adam_m
+        adam_v = self.adam_v
+        new_adam_m = adam_m*0.0
+        new_adam_v = adam_v*0.0
+        
+        for i in range(len(geom_num_list)):
+            new_adam_m[i] = copy.copy(self.beta_m*adam_m[i] + (1.0-self.beta_m)*(B_g[i]))
+            new_adam_v[i] = copy.copy(self.beta_v*adam_v[i] + (1.0-self.beta_v)*(B_g[i])**2)
+            for j in range(len(new_adam_v[i])):
+                
+                new_adam_v[i][j] = max(new_adam_v[i][j], adam_v[i][j])
+                    
+        move_vector = []
+
+        for i in range(len(geom_num_list)):
+            move_vector.append(self.DELTA*new_adam_m[i]/(np.log(1.0 + np.exp(np.sqrt(new_adam_v[i])))+self.Epsilon))
+                
+        self.adam_m = new_adam_m
+        self.adam_v = new_adam_v
+        self.adam_count += 1
+        
+        return move_vector#Bohr
+    def set_hessian(self, hessian):
+        self.hessian = hessian
+        return
+
+    def set_bias_hessian(self, bias_hessian):
+        self.bias_hessian = bias_hessian
+        return
+    
+    def get_hessian(self):
+        return self.hessian
+    
+    def get_bias_hessian(self):
+        return self.bias_hessian