update files in terms of pseudopotentials

ABACUS.develop/source/Makefile.Objects

@@ -30,9 +30,11 @@ dftd3_subroutine.o\
 vdwd3.o\
 vdwd3_parameters.o\
 pseudopot_upf.o\
+pseudopot_upf201.o\
+pseudopot_vwr.o\
 pseudo_nc.o \
-pseudopot_cell_vl.o \
-pseudopot_cell_vnl.o \
+VL_in_pw.o\
+VNL_in_pw.o\
 atom_pseudo.o\
 unitcell_pseudo.o\
 threshold_elec.o\
@@ -230,7 +232,7 @@ H_XC_pw.o \
 H_TDDFT_pw.o\
 read_rho.o\
 read_atoms.o\
-read_pseudopot.o\
+read_cell_pseudopots.o\
 read_dm.o\
 write_pot.o\
 write_rho.o\

ABACUS.develop/source/src_global/matrix3.h

@@ -1,7 +1,3 @@
-//==========================================================
-// AUTHOR: Lixin He, Mohan Chen
-// LAST UPDATE : 2009-03-24 add operator == and !=
-//==========================================================
 #ifndef MatriX3_H
 #define MatriX3_H
 

ABACUS.develop/source/src_io/read_pseudopot.cpp → ABACUS.develop/source/src_io/read_cell_pseudopots.cpp

@@ -7,9 +7,9 @@
 //==========================================================
 // Read pseudopotential according to the dir
 //==========================================================
-void UnitCell_pseudo::read_pseudopot(const string &pp_dir)
+void UnitCell_pseudo::read_cell_pseudopots(const string &pp_dir)
 {
-	TITLE("UnitCell_pseudo","read_pseudopot");
+	TITLE("UnitCell_pseudo","read_cell_pseudopots");
 	// setup reading log for pseudopot_upf
 	stringstream ss;
 	ss << global_out_dir << "atom_pseudo.log";

ABACUS.develop/source/src_lcao/ORB_control.cpp

@@ -1,11 +1,11 @@
-#include "../src_pw/tools.h"
+//#include "../src_pw/tools.h"
 #include "ORB_control.h"
 //#include "src_global/sltk_atom_arrange.h"
 #include "ORB_gen_tables.h"
 #include "build_st_pw.h"
 #include "../src_pdiag/pdiag_double.h"
 
-#include "../src_pw/global.h"
+//#include "../src_pw/global.h"
 
 ORB_control::ORB_control()
 {}

ABACUS.develop/source/src_lcao/ORB_read.cpp

@@ -102,7 +102,7 @@ void LCAO_Orbitals::bcast_files(const int &ntype_in)
 #endif
 
 
-#include "../src_pw/global.h"
+//#include "../src_pw/global.h"
 void LCAO_Orbitals::Read_Orbitals(
 	const int &ntype_in, 
 	const int &lmax_in,
@@ -813,7 +813,12 @@ void LCAO_Orbitals::Read_Descriptor(void)	//read descriptor basis
 }
 
 
-void LCAO_Orbitals::read_orb_file(ifstream &ifs,const int &it, int &lmax, int &nchimax, Numerical_Orbital* ao)
+void LCAO_Orbitals::read_orb_file(
+	ifstream &ifs,
+	const int &it, 
+	int &lmax, 
+	int &nchimax, 
+	Numerical_Orbital* ao)
 {
 	TITLE("LCAO_Orbitals","read_orb_file");
 	char word[80];
@@ -1048,4 +1053,4 @@ void LCAO_Orbitals::read_orb_file(ifstream &ifs,const int &it, int &lmax, int &n
 
 	delete[] nchi;
 	return;
-}
+}

ABACUS.develop/source/src_pw/pseudopot_cell_vl.cpp → ABACUS.develop/source/src_pw/VL_in_pw.cpp

@@ -1,7 +1,7 @@
 #include "global.h"
 #include "tools.h"
 #include "../src_pw/myfunc.h"
-#include "pseudopot_cell_vl.h"
+#include "VL_in_pw.h"
 #include "../src_global/math_integral.h"
 
 pseudopot_cell_vl::pseudopot_cell_vl()

ABACUS.develop/source/src_pw/pseudopot_cell_vl.h → ABACUS.develop/source/src_pw/VL_in_pw.h

@@ -1,5 +1,5 @@
-#ifndef pseudopot_cell_vl_H
-#define pseudopot_cell_vl_H
+#ifndef VL_IN_PW_H 
+#define VL_IN_PW_H 
 
 #include "tools.h"
 
@@ -29,4 +29,4 @@ class pseudopot_cell_vl
 
 };
 
-#endif // PSEUDOPOT_CELL_VL_H
+#endif // VL_IN_PW 

ABACUS.develop/source/src_pw/pseudopot_cell_vnl.cpp → ABACUS.develop/source/src_pw/VNL_in_pw.cpp

@@ -1,9 +1,5 @@
-//==========================================================
-// AUTHOR : Lixin He, mohan
-// DATE : 2008-11-08
-//==========================================================
 #include "global.h"
-#include "pseudopot_cell_vnl.h"
+#include "VNL_in_pw.h"
 #include "tools.h"
 #include "wavefunc.h"
 #include "../src_lcao/ORB_gen_tables.h"

ABACUS.develop/source/src_pw/pseudopot_cell_vnl.h → ABACUS.develop/source/src_pw/VNL_in_pw.h

@@ -1,8 +1,8 @@
-#ifndef PSEUDOPOT_CELL_VNL_H
-#define PSEUDOPOT_CELL_VNL_H
+#ifndef VNL_IN_PW_H 
+#define VNL_IN_PW_H 
 
 #include "tools.h"
-#include "pseudopot_cell_vl.h"
+#include "VL_in_pw.h"
 #include "../src_lcao/ORB_gen_tables.h"
 #include "wavefunc_in_pw.h"
 #include "unitcell_pseudo.h"
@@ -92,4 +92,4 @@ class pseudopot_cell_vnl: public pseudopot_cell_vl
 	ORB_gaunt_table MGT;
 };
 
-#endif // PSEUDOPOT_CELL_VNL_H
+#endif // VNL_IN_PW 

ABACUS.develop/source/src_pw/energy.cpp

@@ -1,7 +1,3 @@
-//==========================================================
-// AUTHOR : Lixin He, mohan
-// DATE : 2008-11-21
-//==========================================================
 #include "tools.h"
 #include "global.h"
 #include "energy.h"

ABACUS.develop/source/src_pw/global.cpp

@@ -1,9 +1,3 @@
-//==========================================================
-// Author: Lixin He,mohan
-// DATE : 2008-11-6
-// LAST MODIFIED : 2021-01-31 by Mohan
-//==========================================================
-
 #include "global.h"
 //----------------------------------------------------------
 // init "GLOBAL CLASS" object

ABACUS.develop/source/src_pw/global.h

@@ -6,7 +6,7 @@
 #include "../src_global/global_function.h"
 #include "pw_basis.h"
 #include "energy.h"
-#include "pseudopot_cell_vnl.h"
+#include "VNL_in_pw.h"
 #include "charge_broyden.h"
 #include "potential.h"
 #include "xc_type.h"