1. In opt_orb_pytorch_dpsi, move cal_coef() to main() from cal_V() and cal_V_linear()

Author: PeizeLin

tools/opt_orb_pytorch_dpsi/main.py

@@ -60,15 +60,16 @@ def main():
 
 				Q = opt_orb.change_index_Q(opt_orb.cal_Q(QI[ist],C,info,ist),info,ist)
 				S = opt_orb.change_index_S(opt_orb.cal_S(SI[ist],C,info,ist),info,ist)
-				V = opt_orb.cal_V(Q,S)
+				coef = opt_orb.cal_coef(Q,S)
+				V = opt_orb.cal_V(coef,Q)
 				V_origin = opt_orb.cal_V_origin(V,V_info)
 
 				if "linear" in file_list.keys():
 					V_linear = [None] * len(file_list["linear"])
 					for i in range(len(file_list["linear"])):
 						Q_linear = opt_orb.change_index_Q(opt_orb.cal_Q(QI_linear[i][ist],C,info,ist),info,ist)
 						S_linear = opt_orb.change_index_S(opt_orb.cal_S(SI_linear[i][ist],C,info,ist),info,ist)
-						V_linear[i] = opt_orb.cal_V_linear(Q,S,Q_linear,S_linear,V,V_info)
+						V_linear[i] = opt_orb.cal_V_linear(coef,Q_linear,S_linear,V,V_info)
 
 				def cal_Spillage(V_delta):
 					Spillage = (V_delta * weight[ist]).sum()
@@ -129,5 +130,5 @@ def cal_delta(VI, V):
 if __name__=="__main__":
 	import sys
 	np.set_printoptions(threshold=sys.maxsize, linewidth=10000)
-	print( sys.version, flush=True  ) 
+	print( sys.version, flush=True ) 
 	main()

tools/opt_orb_pytorch_dpsi/opt_orbital.py

@@ -113,16 +113,15 @@ def cal_coef(self,Q,S):
 
 
 
-	def cal_V(self,Q,S):
+	def cal_V(self,coef,Q):
+		# coef[ib,it*il*ia*im*iu]
+		# Q[ib,it*il*ia*im*iu]
 		"""
 		  <\psi|\psi> = <\psi|\phi> * <\phi|\phi>^{-1} * <\phi|psi>
 		  V[ib1,ib2]
 		  	= sum_{it1,ia1,il1,im1,iu1} sum_{it2,ia2,il2,im2,iu2}
 		  	Q[ib1,it1*il1*ia1*im1*iu1] * S{[it1*il1*iat*im1*iu1,iat2*il2*ia2*im2*iu2]}^{-1} * Q[ib2,it2*il2*ia2*im2*iu2]
 		"""
-		coef = self.cal_coef(Q,S)				# coef[ib,it*il*ia*im*iu]
-		
-		# V[ib1,ib2]
 		V = torch_complex.mm( coef, Q.t().conj() ).real
 		return V
 
@@ -139,15 +138,15 @@ def cal_V_origin(self,V,V_info):
 		return V_origin		
 
 
-	def cal_V_linear(self,Q,S,Q_linear,S_linear,V,V_info):
-		# Q[ib,it*il*ia*im*iu]
-		# S[it1*il1*iat*im1*iu1,iat2*il2*ia2*im2*iu2]
+	def cal_V_linear(self,coef,Q_linear,S_linear,V,V_info):
+		# coef[ib,it*il*ia*im*iu]
+		# Q_linear[ib,it*il*ia*im*iu]
+		# S_linear[it1*il1*iat*im1*iu1,iat2*il2*ia2*im2*iu2]
+		# V[ib1,ib2]
 		"""
 		  V_linear[ib]
 		  V_linear[ib1,ib2]
-		"""
-		coef = self.cal_coef(Q,S)							# coef[ib,it*il*ia*im*iu]
-		
+		"""		
 		V_linear_1 = coef.mm(S_linear).mm(coef.t().conj()).real
 		V_linear_2 = Q_linear.mm(coef.t().conj()).real
 		V_linear_3 = coef.mm(Q_linear.t().conj()).real