Refactor: move Global.h dependency from header to cpp files, for UT coding, only exx unfinished

dyzheng · dyzheng · commit a398d9da7ffb · 2022-04-14T17:42:27.000+08:00
diff --git a/source/module_deepks/LCAO_deepks.cpp b/source/module_deepks/LCAO_deepks.cpp
@@ -18,6 +18,8 @@
 #ifdef __DEEPKS
 
 #include "LCAO_deepks.h"
+#include "../src_lcao/global_fp.h"
+#include "../src_pw/global.h"
 
 namespace GlobalC
 {
diff --git a/source/module_deepks/LCAO_deepks.h b/source/module_deepks/LCAO_deepks.h
@@ -17,8 +17,6 @@
 #include "../src_lcao/LCAO_matrix.h"
 #include "../module_base/intarray.h"
 #include "../module_base/complexmatrix.h"
-#include "../src_lcao/global_fp.h"
-#include "../src_pw/global.h"
 #include "../src_io/winput.h"
 #include "../module_base/matrix.h"
 #include "../module_base/timer.h"
diff --git a/source/module_deepks/LCAO_deepks_fdelta.cpp b/source/module_deepks/LCAO_deepks_fdelta.cpp
@@ -12,6 +12,7 @@
 #include "LCAO_deepks.h"
 #include "../module_base/vector3.h"
 #include "../module_base/timer.h"
+#include "../module_base/constants.h"
 
 void stress_fill( 
     const double& lat0_, 
diff --git a/source/module_deepks/LCAO_deepks_pdm.cpp b/source/module_deepks/LCAO_deepks_pdm.cpp
@@ -21,6 +21,7 @@
 #include "LCAO_deepks.h"
 #include "../module_base/vector3.h"
 #include "../module_base/timer.h"
+#include "../module_base/constants.h"
 
 //this subroutine performs the calculation of projected density matrices
 //pdm_m,m'=\sum_{mu,nu} rho_{mu,nu} <chi_mu|alpha_m><alpha_m'|chi_nu>
diff --git a/source/src_io/berryphase.cpp b/source/src_io/berryphase.cpp
@@ -1,4 +1,5 @@
 ﻿#include "berryphase.h"
+#include "../src_pw/global.h"
 
 bool berryphase::berry_phase_flag=false;
 
diff --git a/source/src_io/cal_r_overlap_R.cpp b/source/src_io/cal_r_overlap_R.cpp
@@ -1,4 +1,6 @@
 #include "cal_r_overlap_R.h"
+#include "../src_lcao/global_fp.h"
+#include "../src_pw/global.h"
 #include "../src_parallel/parallel_reduce.h"
 #include "../module_base/timer.h"
 
diff --git a/source/src_io/cal_r_overlap_R.h b/source/src_io/cal_r_overlap_R.h
@@ -13,11 +13,9 @@
 #include "../module_orbital/ORB_gaunt_table.h"
 #include "../module_orbital/ORB_atomic_lm.h"
 #include "../module_orbital/ORB_read.h"
+#include "../module_orbital/parallel_orbitals.h"
 #include "../module_base/vector3.h"
 #include "../module_base/ylm.h"
-#include "../src_lcao/global_fp.h"
-
-#include "../src_pw/global.h"
 
 
 // output r_R matrix, added by Jingan
diff --git a/source/src_io/to_wannier90.cpp b/source/src_io/to_wannier90.cpp
@@ -1,4 +1,5 @@
 #include "to_wannier90.h"
+#include "../src_pw/global.h"
 #ifdef __LCAO
 #include "../src_lcao/global_fp.h" // mohan add 2021-01-30, this module should be modified
 #endif
diff --git a/source/src_io/to_wannier90.h b/source/src_io/to_wannier90.h
@@ -13,7 +13,6 @@ using namespace std;
 #include "../module_base/matrix3.h"
 #include "../module_base/complexmatrix.h"
 #include "../module_base/lapack_connector.h"
-#include "../src_pw/global.h"
 #include "../src_lcao/wavefunc_in_pw.h"
 
 #ifdef __LCAO
diff --git a/source/src_io/unk_overlap_lcao.cpp b/source/src_io/unk_overlap_lcao.cpp
@@ -1,4 +1,5 @@
 #include "unk_overlap_lcao.h"
+#include "../src_pw/global.h"
 #include "ctime"
 #include "../module_base/scalapack_connector.h"
 
diff --git a/source/src_io/unk_overlap_lcao.h b/source/src_io/unk_overlap_lcao.h
@@ -8,15 +8,16 @@
 #include "../src_lcao/center2_orb.h"
 #include "../src_lcao/center2_orb-orb11.h"
 #include "../src_lcao/center2_orb-orb21.h"
+#include "../src_lcao/local_orbital_wfc.h"
 
 #include "module_orbital/ORB_table_phi.h"
 #include "module_orbital/ORB_gaunt_table.h"
 #include "module_orbital/ORB_atomic_lm.h"
 #include "module_orbital/ORB_read.h"
+#include "module_orbital/parallel_orbitals.h"
 #include "../module_base/vector3.h"
 #include "../module_base/ylm.h"
 
-#include "../src_pw/global.h"
 
 class unkOverlap_lcao
 {
diff --git a/source/src_io/unk_overlap_pw.cpp b/source/src_io/unk_overlap_pw.cpp
@@ -1,4 +1,5 @@
 #include "unk_overlap_pw.h"
+#include "../src_pw/global.h"
 
 unkOverlap_pw::unkOverlap_pw()
 {
diff --git a/source/src_io/unk_overlap_pw.h b/source/src_io/unk_overlap_pw.h
@@ -5,11 +5,11 @@
 #include <cmath>
 #include <fstream>
 #include <string>
-#include "../src_pw/global.h"
 #include "../module_base/complexmatrix.h"
 #include "../module_base/lapack_connector.h"
 #include "../module_base/global_variable.h"
 #include "../src_parallel/parallel_reduce.h"
+#include "../module_base/vector3.h"
 
 using namespace std;
 
diff --git a/source/src_ions/Cell_PW.h b/source/src_ions/Cell_PW.h
@@ -5,7 +5,6 @@
 #ifndef CELL_PW_H
 #define CELL_PW_H
 
-#include "../src_pw/global.h"
 #include "module_esolver/esolver.h"
 
 class Cell_PW
diff --git a/source/src_lcao/wavefunc_in_pw.cpp b/source/src_lcao/wavefunc_in_pw.cpp
@@ -1,4 +1,5 @@
 #include "wavefunc_in_pw.h"
+#include "../src_pw/global.h"
 #include <cstring>		// Peize Lin fix bug about strcmp 2016-08-02
 #include "../module_base/math_integral.h"
 #include "../module_base/math_sphbes.h"
diff --git a/source/src_lcao/wavefunc_in_pw.h b/source/src_lcao/wavefunc_in_pw.h
@@ -1,10 +1,11 @@
 #ifndef WAVEFUNC_IN_PW_H
 #define WAVEFUNC_IN_PW_H
 
-#include "../src_pw/global.h"
 #include "../module_base/global_function.h"
 #include "../module_base/global_variable.h"
 #include "../module_base/complexmatrix.h"
+#include "../module_base/realarray.h"
+#include "../module_base/vector3.h"
 
 //---------------------------------------------------
 // FUNCTION: expand the local basis sets into plane
diff --git a/source/src_pw/stress_func.h b/source/src_pw/stress_func.h
@@ -6,7 +6,8 @@
 #include "../src_parallel/parallel_reduce.h"
 #include "../module_base/matrix.h"
 #include "../module_base/complexmatrix.h"
-#include "./global.h"
+#include "../module_base/realarray.h"
+#include "../module_base/vector3.h"
 
 //-------------------------------------------------------------------
 // mohan reconstruction note: 2021-02-07
diff --git a/source/src_pw/stress_func_cc.cpp b/source/src_pw/stress_func_cc.cpp
@@ -2,6 +2,7 @@
 #include "../module_xc/xc_functional.h"
 #include "../module_base/math_integral.h"
 #include "../module_base/timer.h"
+#include "global.h"
 
 //NLCC term, need to be tested
 void Stress_Func::stress_cc(ModuleBase::matrix& sigma, const bool is_pw)
diff --git a/source/src_pw/stress_func_ewa.cpp b/source/src_pw/stress_func_ewa.cpp
@@ -1,6 +1,7 @@
 #include "./stress_func.h"
 #include "./H_Ewald_pw.h"
 #include "../module_base/timer.h"
+#include "global.h"
 
 //calcualte the Ewald stress term in PW and LCAO
 void Stress_Func::stress_ewa(ModuleBase::matrix& sigma, const bool is_pw)
diff --git a/source/src_pw/stress_func_gga.cpp b/source/src_pw/stress_func_gga.cpp
@@ -1,6 +1,7 @@
 #include "./stress_func.h"
 #include "../module_xc/xc_functional.h"
 #include "../module_base/timer.h"
+#include "global.h"
 
 //calculate the GGA stress correction in PW and LCAO
 void Stress_Func::stress_gga(ModuleBase::matrix& sigma) 
diff --git a/source/src_pw/stress_func_har.cpp b/source/src_pw/stress_func_har.cpp
@@ -2,6 +2,7 @@
 #include "./myfunc.h"
 #include "./H_Hartree_pw.h"
 #include "../module_base/timer.h"
+#include "global.h"
 
 //calculate the Hartree part in PW or LCAO base
 void Stress_Func::stress_har(ModuleBase::matrix& sigma, const bool is_pw)
diff --git a/source/src_pw/stress_func_kin.cpp b/source/src_pw/stress_func_kin.cpp
@@ -1,4 +1,5 @@
 #include"stress_func.h"
+#include "global.h"
 
 //calculate the kinetic stress in PW base
 void Stress_Func::stress_kin(ModuleBase::matrix& sigma)
diff --git a/source/src_pw/stress_func_loc.cpp b/source/src_pw/stress_func_loc.cpp
@@ -1,6 +1,7 @@
 #include "stress_func.h"
 #include "../module_base/math_integral.h"
 #include "../module_base/timer.h"
+#include "global.h"
 
 //calculate local pseudopotential stress in PW or VL_dVL stress in LCAO
 void Stress_Func::stress_loc(ModuleBase::matrix& sigma, const bool is_pw)
diff --git a/source/src_pw/stress_func_mgga.cpp b/source/src_pw/stress_func_mgga.cpp
@@ -1,6 +1,7 @@
 #include "./stress_func.h"
 #include "../module_xc/xc_functional.h"
 #include "../module_base/timer.h"
+#include "global.h"
 
 //calculate the mGGA stress correction in PW and LCAO
 void Stress_Func::stress_mgga(ModuleBase::matrix& sigma) 
diff --git a/source/src_pw/stress_func_nl.cpp b/source/src_pw/stress_func_nl.cpp
@@ -2,6 +2,7 @@
 #include "../module_base/math_polyint.h"
 #include "../module_base/math_ylmreal.h"
 #include "../module_base/timer.h"
+#include "global.h"
 
 //calculate the nonlocal pseudopotential stress in PW
 void Stress_Func::stress_nl(ModuleBase::matrix& sigma)
diff --git a/source/src_pw/stress_func_print.cpp b/source/src_pw/stress_func_print.cpp
@@ -1,4 +1,5 @@
-#include"stress_func.h"
+#include "stress_func.h"
+#include "module_base/constants.h"
 
 static double output_acc = 1.0e-8;
 
diff --git a/source/src_pw/stress_pw.cpp b/source/src_pw/stress_pw.cpp
@@ -2,6 +2,7 @@
 #include "vdwd2.h"
 #include "vdwd3.h"
 #include "../module_base/timer.h"
+#include "global.h"
 
 void Stress_PW::cal_stress(ModuleBase::matrix& sigmatot)
 {

Original file line number	Diff line number	Diff line change
`@@ -18,6 +18,8 @@`
`18`	`18`	`#ifdef __DEEPKS`
`19`	`19`
`20`	`20`	`#include "LCAO_deepks.h"`
	`21`	`+#include "../src_lcao/global_fp.h"`
	`22`	`+#include "../src_pw/global.h"`
`21`	`23`
`22`	`24`	`namespace GlobalC`
`23`	`25`	`{`
Original file line number	Diff line number	Diff line change
`@@ -1,4 +1,5 @@`
`1`	`1`	`#include "berryphase.h"`
	`2`	`+#include "../src_pw/global.h"`
`2`	`3`
`3`	`4`	`bool berryphase::berry_phase_flag=false;`
`4`	`5`
Original file line number	Diff line number	Diff line change
`@@ -1,4 +1,5 @@`
`1`	`1`	`#include "to_wannier90.h"`
	`2`	`+#include "../src_pw/global.h"`
`2`	`3`	`#ifdef __LCAO`
`3`	`4`	`#include "../src_lcao/global_fp.h" // mohan add 2021-01-30, this module should be modified`
`4`	`5`	`#endif`
Original file line number	Diff line number	Diff line change
`@@ -1,4 +1,5 @@`
`1`	`1`	`#include "unk_overlap_lcao.h"`
	`2`	`+#include "../src_pw/global.h"`
`2`	`3`	`#include "ctime"`
`3`	`4`	`#include "../module_base/scalapack_connector.h"`
`4`	`5`