From 8198370a5fb4bebb9ded161ee2e4a99dac8e604b Mon Sep 17 00:00:00 2001
From: maki49 <1579492865@qq.com>
Date: Tue, 4 May 2021 00:17:59 +0800
Subject: [PATCH 1/2] read atom type from .orb file

---
 ABACUS.develop/source/src_lcao/ORB_read.cpp | 12 ++++++++++--
 1 file changed, 10 insertions(+), 2 deletions(-)

diff --git a/ABACUS.develop/source/src_lcao/ORB_read.cpp b/ABACUS.develop/source/src_lcao/ORB_read.cpp
index 653eb01540..41f3f3ba80 100644
--- a/ABACUS.develop/source/src_lcao/ORB_read.cpp
+++ b/ABACUS.develop/source/src_lcao/ORB_read.cpp
@@ -822,11 +822,19 @@ void LCAO_Orbitals::read_orb_file(
 {
 	TITLE("LCAO_Orbitals","read_orb_file");
 	char word[80];
+	string orb_label;
 	if (MY_RANK == 0)
 	{
 		while (ifs.good())
 		{
 			ifs >> word;
+			if (std::strcmp(word, "Element") == 0)
+			{
+				ifs >> orb_label;
+				int pos = this->orbital_file[it].find_last_of('/');
+				assert(orb_label == this->orbital_file[it].substr(pos + 1, orb_label.length()));
+				continue;
+			}
 			if (std::strcmp(word, "Lmax") == 0)
 			{
 				ifs >> lmax;
@@ -1021,7 +1029,7 @@ void LCAO_Orbitals::read_orb_file(
 			ofs_running << setw(12) << unit << endl;
 
 			ao[it].phiLN[count].set_orbital_info(
-                ucell.atoms[it].label,
+                orb_label,
                 it, //type
 				L, //angular momentum L
 				N, // number of orbitals of this L
@@ -1046,7 +1054,7 @@ void LCAO_Orbitals::read_orb_file(
 	}
 	ao[it].set_orbital_info(
         it, // type
-        ucell.atoms[it].label, // label	
+        orb_label, // label	
 		lmax,
 		nchi,
 		total_nchi); //copy twice !

From a2a4e9ca5d9176a793189526ee3b8dbdd8a76e4b Mon Sep 17 00:00:00 2001
From: maki49 <1579492865@qq.com>
Date: Tue, 4 May 2021 18:05:17 +0800
Subject: [PATCH 2/2] read label without check

---
 ABACUS.develop/source/src_lcao/ORB_read.cpp | 2 --
 1 file changed, 2 deletions(-)

diff --git a/ABACUS.develop/source/src_lcao/ORB_read.cpp b/ABACUS.develop/source/src_lcao/ORB_read.cpp
index 41f3f3ba80..96cb364b63 100644
--- a/ABACUS.develop/source/src_lcao/ORB_read.cpp
+++ b/ABACUS.develop/source/src_lcao/ORB_read.cpp
@@ -831,8 +831,6 @@ void LCAO_Orbitals::read_orb_file(
 			if (std::strcmp(word, "Element") == 0)
 			{
 				ifs >> orb_label;
-				int pos = this->orbital_file[it].find_last_of('/');
-				assert(orb_label == this->orbital_file[it].substr(pos + 1, orb_label.length()));
 				continue;
 			}
 			if (std::strcmp(word, "Lmax") == 0)