From 8c01a630114138c0e7520a869fd8ad7f9e3ccbb5 Mon Sep 17 00:00:00 2001
From: maki49 <1579492865@qq.com>
Date: Sat, 3 Apr 2021 17:47:06 +0800
Subject: [PATCH] some files haven't be successfully submitted in reading
 descriptor

---
 ABACUS.develop/examples/H2O-deepks-lcao/STRU     |  4 ++++
 ABACUS.develop/source/src_io/read_atoms.cpp      |  4 ++++
 .../source/src_lcao/ORB_gen_tables.cpp           | 16 ++--------------
 ABACUS.develop/source/src_lcao/ORB_gen_tables.h  |  4 +---
 4 files changed, 11 insertions(+), 17 deletions(-)

diff --git a/ABACUS.develop/examples/H2O-deepks-lcao/STRU b/ABACUS.develop/examples/H2O-deepks-lcao/STRU
index 8dc2ac2824..6148031dd4 100644
--- a/ABACUS.develop/examples/H2O-deepks-lcao/STRU
+++ b/ABACUS.develop/examples/H2O-deepks-lcao/STRU
@@ -6,6 +6,10 @@ NUMERICAL_ORBITAL
 H_gga_8au_60Ry_2s1p.orb
 O_gga_7au_60Ry_2s2p1d.orb
 
+NUMERICAL_DESCRIPTOR
+jle.orb
+
+
 LATTICE_CONSTANT
 10
 
diff --git a/ABACUS.develop/source/src_io/read_atoms.cpp b/ABACUS.develop/source/src_io/read_atoms.cpp
index 3e8f51bf46..288a95426b 100644
--- a/ABACUS.develop/source/src_io/read_atoms.cpp
+++ b/ABACUS.develop/source/src_io/read_atoms.cpp
@@ -71,6 +71,10 @@ void UnitCell_pseudo::read_atom_species(ifstream &ifa)
 				
 			}
 		}	
+		// caoyu add 2021-03-16
+		if (SCAN_BEGIN(ifa, "NUMERICAL_DESCRIPTOR")) {
+			ifa >> ORB.descriptor_file;
+		}
 	}
 
 	// Peize Lin add 2016-09-23
diff --git a/ABACUS.develop/source/src_lcao/ORB_gen_tables.cpp b/ABACUS.develop/source/src_lcao/ORB_gen_tables.cpp
index 043948466f..7404617773 100644
--- a/ABACUS.develop/source/src_lcao/ORB_gen_tables.cpp
+++ b/ABACUS.develop/source/src_lcao/ORB_gen_tables.cpp
@@ -828,9 +828,7 @@ void ORB_gen_tables::snap_psialpha(
 	const int& T2,
 	const int& L2,
 	const int& m2,
-	const int& N2,
-	complex<double>* olm1,
-	const int is) const
+	const int& N2) const
 {
 
 	if (job != 0 && job != 1)
@@ -964,20 +962,10 @@ void ORB_gen_tables::snap_psialpha(
 			case 0: // calculate overlap.
 			{
 				if (NSPIN != 4) olm[0] += tmpOlm0 * rly[MGT.get_lm_index(L, m)];
-				else if (olm1 != NULL)
-				{
-					olm1[0] += tmpOlm0 * rly[MGT.get_lm_index(L, m)];
-					olm1[1] += 0;//tmpOlm0 * (tmp(0,0)+tmp(0,1));
-					olm1[2] += 0;//tmpOlm0 * (tmp(1,0)+tmp(1,1));
-					olm1[3] += tmpOlm0 * rly[MGT.get_lm_index(L, m)];
-
-				}
 				else
 				{
-					WARNING_QUIT("ORB_gen_tables::snap_psialpha", "something wrong!");
-
+					WARNING_QUIT("ORB_gen_tables::snap_psialpha", "deepks with NSPIN>1 has not implemented yet!");
 				}
-
 				/*
 				if( abs ( tmpOlm0 * rly[ MGT.get_lm_index(L, m) ] ) > 1.0e-3 )
 				{
diff --git a/ABACUS.develop/source/src_lcao/ORB_gen_tables.h b/ABACUS.develop/source/src_lcao/ORB_gen_tables.h
index 2fe9619ee2..de890d2028 100644
--- a/ABACUS.develop/source/src_lcao/ORB_gen_tables.h
+++ b/ABACUS.develop/source/src_lcao/ORB_gen_tables.h
@@ -79,9 +79,7 @@ class ORB_gen_tables
 		const int& I2,
 		const int& l2,
 		const int& m2,
-		const int& n2,
-		complex<double>* olm1 = NULL,
-		const int is = 0)const;
+		const int& n2)const;
 
 	// set as public because in hamilt_linear, 
 	// we need to destroy the tables: SR,TR,NR