1. In opt_orb_pytorch_dpsi, add V as <\psi|P|\psi>, change V to V_origin.

Author: PeizeLin

tools/opt_orb_pytorch_dpsi/main.py

@@ -24,7 +24,7 @@ def main():
 
 	weight = IO.cal_weight.cal_weight(weight_info, V_info["same_band"], file_list["origin"])
 
-	QI,SI,VI,info = IO.read_QSV.read_file(info_true,file_list["origin"],V_info)
+	QI,SI,VI_origin,info = IO.read_QSV.read_file(info_true,file_list["origin"],V_info)
 	print(info, flush=True)
 	if "linear" in file_list.keys():
 		QI_linear, SI_linear, VI_linear, info_linear = list(zip(*( IO.read_QSV.read_file(info_true,file,V_info) for file in file_list["linear"] )))
@@ -60,7 +60,8 @@ 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,V_info)
+				V = opt_orb.cal_V(Q,S)
+				V_origin = opt_orb.cal_V_origin(V,V_info)
 
 				if "linear" in file_list.keys():
 					V_linear = [None] * len(file_list["linear"])
@@ -76,7 +77,7 @@ def cal_Spillage(V_delta):
 				def cal_delta(VI, V):
 					return ((VI[ist]-V)/util.update0(VI[ist])).abs()		# abs or **2?
 
-				Spillage += 2*cal_Spillage(cal_delta(VI,V))
+				Spillage += 2*cal_Spillage(cal_delta(VI_origin,V_origin))
 				if "linear" in file_list.keys():
 					for i in range(len(file_list["linear"])):
 						Spillage += cal_Spillage(cal_delta(VI_linear[i],V_linear[i]))

tools/opt_orb_pytorch_dpsi/opt_orbital.py

@@ -113,24 +113,30 @@ def cal_coef(self,Q,S):
 
 
 
-	def cal_V(self,Q,S,V_info):
+	def cal_V(self,Q,S):
 		"""
 		  <\psi|\psi> = <\psi|\phi> * <\phi|\phi>^{-1} * <\phi|psi>
-		  V[ib]
-		  	= sum_{it1,ia1,il1,im1,iu1} sum_{it2,ia2,il2,im2,iu2}
-		  	Q[ib,it1*il1*ia1*im1*iu1] * S{[it1*il1*iat*im1*iu1,iat2*il2*ia2*im2*iu2]}^{-1} * Q[ib,it2*il2*ia2*im2*iu2]		
 		  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_tmp = torch_complex.mm( coef, Q.t().conj() ).real
-		if V_info["same_band"]:		V = V_tmp.diag().sqrt()
-		else:						V = V_tmp.sqrt()
+		V = torch_complex.mm( coef, Q.t().conj() ).real
 		return V
-		
+
+
+	def cal_V_origin(self,V,V_info):
+		# V[ib1,ib2]
+		"""
+		  <\psi|\psi> = <\psi|\phi> * <\phi|\phi>^{-1} * <\phi|psi>
+		  V_origin[ib]	
+		  V_origin[ib1,ib2]
+		"""			
+		if V_info["same_band"]:		V_origin = V.diag().sqrt()
+		else:						V_origin = V.sqrt()
+		return V_origin		
 
 
 	def cal_V_linear(self,Q,S,Q_linear,S_linear,V,V_info):
@@ -149,7 +155,9 @@ def cal_V_linear(self,Q,S,Q_linear,S_linear,V,V_info):
 			V_linear_1 = V_linear_1.diag()
 			V_linear_2 = V_linear_2.diag()
 			V_linear_3 = V_linear_3.diag()
-		Z = util.update0(V)
+		if V_info["same_band"]:		Z = V.diag().sqrt()
+		else:						Z = V.sqrt()
+		Z = util.update0(Z)
 		V_linear = (-V_linear_1/Z + V_linear_2 + V_linear_3) / Z
 		return V_linear