1. fix a bug of annotation

Author: PeizeLin

source/src_io/write_wfc_realspace.cpp

@@ -60,9 +60,9 @@ namespace Write_Wfc_Realspace
 	//           t0  t1  t2  t3  t4  t5  t6  t7
 	//          -------------------------------->
 	//  rank0    k0  k1  k2  k3  k4  k5
-	//             \   \   \   \   \   \ 
+	//             \   \   \   \   \   \
 	//  rank1        k0  k1  k2  k3  k4  k5
-	//                 \   \   \   \   \   \ 
+	//                 \   \   \   \   \   \
 	//  rank2            k0  k1  k2  k3  k4  k5
 
 

tools/opt_orb_pytorch_dpsi/main.py

@@ -128,29 +128,29 @@ def cal_delta(VI, V):
 				for it,il,iu in C_read_index:
 					C[it][il].grad[:,iu] = 0
 			opt.step()
-	#		orbital.normalize(
-	# 			orbital.generate_orbital(info_element,C,E),
-	# 			{it:info_element[it].dr for it in info_element},
-	# 			C, flag_norm_C=True)
-
-		orb = orbital.generate_orbital(info_element,C_old,E)
-		if info_opt.cal_smooth:
-			orbital.smooth_orbital(
-				orb,
-				{it:info_element[it].Rcut for it in info_element}, {it:info_element[it].dr for it in info_element},
-				0.1)
-		orbital.orth(
+			#orbital.normalize(
+			#	orbital.generate_orbital(info_element,C,E),
+			#	{it:info_element[it].dr for it in info_element},
+			#	C, flag_norm_C=True)
+
+	orb = orbital.generate_orbital(info_element,C_old,E)
+	if info_opt.cal_smooth:
+		orbital.smooth_orbital(
 			orb,
-			{it:info_element[it].dr for it in info_element})
-		IO.print_orbital.print_orbital(orb,info_element)
-		IO.print_orbital.plot_orbital(
-			orb,
-			{it:info_element[it].Rcut for it in info_element},
-			{it:info_element[it].dr for it in info_element})
-
-		IO.func_C.write_C("ORBITAL_RESULTS.txt",C_old,Spillage)
-
-		print("Time (PyTorch):     %s\n"%(time.time()-time_start), flush=True )
+			{it:info_element[it].Rcut for it in info_element}, {it:info_element[it].dr for it in info_element},
+			0.1)
+	orbital.orth(
+		orb,
+		{it:info_element[it].dr for it in info_element})
+	IO.print_orbital.print_orbital(orb,info_element)
+	IO.print_orbital.plot_orbital(
+		orb,
+		{it:info_element[it].Rcut for it in info_element},
+		{it:info_element[it].dr for it in info_element})
+
+	IO.func_C.write_C("ORBITAL_RESULTS.txt",C_old,Spillage)
+
+	print("Time (PyTorch):     %s\n"%(time.time()-time_start), flush=True )
 
 
 if __name__=="__main__":