Merge pull request #2 from deepmodeling/master

pull new developments in deep modeling to this version
deepmodeling · May 1, 2021 · 9779b65 · 9779b65
2 parents fe63348 + b794117
commit 9779b65
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Showing 7 changed files with 274 additions and 477 deletions.
diff --git a/ABACUS.develop/examples/H2O-deepks-lcao/jle.orb b/ABACUS.develop/examples/H2O-deepks-lcao/jle.orb
diff --git a/ABACUS.develop/source/src_global/matrix3.cpp b/ABACUS.develop/source/src_global/matrix3.cpp
@@ -9,13 +9,6 @@ Matrix3::Matrix3(const double &r11, const double &r12, const double &r13,
 	e31 = r31;e32 = r32;e33 = r33;
 }
 
-void Matrix3::Reset(void)
-{
-	e11 = 1;e12 = 0;e13 = 0;
-	e21 = 0;e22 = 1;e23 = 0;
-	e31 = 0;e32 = 0;e33 = 1;
-}
-
 void Matrix3::Identity(void)
 {
 	e11 = 1;e12 = 0;e13 = 0;

diff --git a/ABACUS.develop/source/src_global/matrix3.h b/ABACUS.develop/source/src_global/matrix3.h
@@ -20,11 +20,11 @@ class Matrix3
 	double e11, e12, e13, e21, e22, e23, e31, e32, e33;
 
 	/* Constructors and destructor */
-	Matrix3(const double &r11 = 1,const double &r12 = 0,const double &r13 = 0,
-	        const double &r21 = 0,const double &r22 = 1,const double &r23 = 0,
-	        const double &r31 = 0,const double &r32 = 0,const double &r33 = 1);
+	Matrix3(){ Identity(); }
+	Matrix3(const double &r11,const double &r12,const double &r13,
+	        const double &r21,const double &r22,const double &r23,
+	        const double &r31,const double &r32,const double &r33);
 
-	void Reset(void);
 	void Identity(void);
 	void Zero(void);
 	double Det(void) const ;
@@ -46,7 +46,7 @@ Matrix3 operator -(const Matrix3 &m1, const Matrix3 &m2);	//m1-m2
 Matrix3 operator /(const Matrix3 &m,const double &s);		//m/s
 Matrix3 operator *(const Matrix3 &m1,const  Matrix3 &m2);	//m1*m2
 Matrix3 operator *(const Matrix3 &m,const double &s);		//m*s
-Matrix3 operator *(double &s, const Matrix3 &m);		//s*m
+Matrix3 operator *(const double &s, const Matrix3 &m);		//s*m
 template<typename T> Vector3<double> operator *(const Matrix3 &m, const Vector3<T> &u);	//m*u				// Peize Lin change Vector3<T> 2017-01-10
 template<typename T> Vector3<double> operator *(const Vector3<T> &u, const Matrix3 &m);	//u*m				// Peize Lin change Vector3<T> 2017-01-10
 

diff --git a/ABACUS.develop/source/src_io/bessel_basis.cpp b/ABACUS.develop/source/src_io/bessel_basis.cpp
@@ -261,8 +261,8 @@ void Bessel_Basis::init_TableOne(
 
 			//caoyu add 2021-3-10
 			//=========output .orb format=============
-			ofs << setiosflags(ios::right) << setw(20) << "L" << setw(20) << "N" << endl;
-			ofs << setiosflags(ios::right) << setw(20) << l << setw(20) << ie << endl;
+			ofs << setiosflags(ios::right) << setw(20) << "Type"<< setw(20) << "L" << setw(20) << "N" << endl;
+			ofs << setiosflags(ios::right) << setw(20) << "0"<< setw(20) << l << setw(20) << ie << endl;
 			for (int ir = 0; ir < rmesh; ir++) 
 			{ 
 				ofs << setiosflags(ios::scientific)