MultiOptPy 1.20.2__py3-none-any.whl

multioptpy/Optimizer/adamax.py

@@ -0,0 +1,62 @@
+import numpy as np
+import copy
+
+
+
+class AdaMax:
+    def __init__(self, **config):
+        #arXiv:1412.6980v9
+        #not worked well
+        self.adam_count = 1
+        self.DELTA = 0.005
+        self.beta_m = 0.9
+        self.beta_v = 0.999
+        self.Epsilon = 1e-8
+        self.adamax_u = 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("AdaMax")
+        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_adamax_u = max(self.beta_v*self.adamax_u, np.linalg.norm(B_g))
+            
+        move_vector = []
+
+        for i in range(len(geom_num_list)):
+            move_vector.append((self.DELTA / (self.beta_m ** adam_count + self.Epsilon)) * (adam_m[i] / (new_adamax_u + 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/adamod.py

@@ -0,0 +1,83 @@
+import numpy as np
+import copy
+
+
+   
+        
+class Adamod:
+    def __init__(self, **config):
+        #AdaDiff
+        #ref. https://iopscience.iop.org/article/10.1088/1742-6596/2010/1/012027/pdf  Dian Huang et al 2021 J. Phys.: Conf. Ser. 2010 012027
+        self.adam_count = 1
+        self.DELTA = 10.0
+        self.beta_m = 0.9
+        self.beta_v = 0.999
+        self.beta_s = 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("Adamod")
+        if self.Initialization:
+            self.adam_m = geom_num_list * 0.0
+            self.adam_v = geom_num_list * 0.0
+            self.adam_r = geom_num_list * 0.0
+            self.adam_s = geom_num_list * 0.0
+            self.Initialization = False
+         
+        adam_count = self.adam_count
+
+        new_adam_m = self.adam_m*0.0
+        new_adam_v = self.adam_v*0.0
+        new_adam_r = self.adam_r*0.0
+        new_adam_s = self.adam_s*0.0
+        new_adam_m_hat = self.adam_m*0.0
+        new_adam_v_hat = self.adam_v*0.0
+        new_adam_r_hat = self.adam_r*0.0
+        
+        for i in range(len(geom_num_list)):
+            new_adam_m[i] = copy.copy(self.beta_m*self.adam_m[i] + (1.0-self.beta_m)*(B_g[i]))
+            new_adam_v[i] = copy.copy(self.beta_v*self.adam_v[i] + (1.0-self.beta_v)*(B_g[i])**2)
+            
+            
+            
+        for i in range(len(geom_num_list)):
+            new_adam_m_hat[i] = copy.copy(new_adam_m[i]/(1 - self.beta_m**adam_count))
+            new_adam_v_hat[i] = copy.copy((new_adam_v[i] + self.Epsilon)/(1 - self.beta_v**adam_count))
+            new_adam_s[i] =  self.DELTA / (np.sqrt(self.beta_v) + self.Epsilon)
+            new_adam_r[i] = self.beta_s * self.adam_r[i] + (1 - self.beta_s) * new_adam_s[i]
+        
+        for i in range(len(geom_num_list)):
+            for j in range(len(new_adam_r_hat[i])):
+                new_adam_r_hat[i][j] = min(new_adam_r[i][j], new_adam_s[i][j])
+        
+        move_vector = []
+
+        for i in range(len(geom_num_list)):
+                move_vector.append(new_adam_r_hat[i]*new_adam_m_hat[i])
+        
+        self.adam_m = new_adam_m
+        self.adam_v = new_adam_v
+        self.adam_r = new_adam_r
+        self.adam_s = new_adam_s
+        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/adamw.py

@@ -0,0 +1,65 @@
+import numpy as np
+import copy
+
+
+    
+class AdamW:
+    def __init__(self, **config):
+        #AdamW
+        #arXiv:2302.06675v4
+        self.adam_count = 1
+        self.beta_m = 0.9
+        self.beta_v = 0.999
+        self.DELTA = 0.06
+        self.AdamW_lambda = 0.001
+        self.Epsilon = 1e-12
+        self.Initialization = True
+        self.config = config
+        self.hessian = None
+        self.bias_hessian = None
+    
+    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("AdamW")
+        if self.Initialization:
+            self.adam_m = geom_num_list * 0.0
+            self.adam_v = geom_num_list * 0.0
+            
+            self.Initialization = False
+            
+        new_adam_m = self.adam_m*0.0
+        new_adam_v = self.adam_v*0.0
+        new_adam_m_hat = self.adam_m*0.0
+        new_adam_v_hat = self.adam_v*0.0
+        for i in range(len(geom_num_list)):
+            new_adam_m[i] = copy.copy(self.beta_m*self.adam_m[i] + (1.0-self.beta_m)*(B_g[i]))
+            new_adam_v[i] = copy.copy(self.beta_v*self.adam_v[i] + (1.0-self.beta_v)*(B_g[i])**2)
+    
+                    
+        move_vector = []
+        for i in range(len(geom_num_list)):
+            new_adam_m_hat[i] = copy.copy(new_adam_m[i]/(1 - self.beta_m**self.adam_count))
+            new_adam_v_hat[i] = copy.copy((new_adam_v[i] + self.Epsilon)/(1 - self.beta_v**self.adam_count))
+        
+        
+        for i in range(len(geom_num_list)):
+                move_vector.append(self.DELTA*new_adam_m_hat[i]/np.sqrt(new_adam_v_hat[i]+self.Epsilon) + self.AdamW_lambda * geom_num_list[i])
+                
+        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