some updates, change dftu_pw.cpp to setup_dftu_pw.cpp

Author: abacus_fixer

source/Makefile.Objects

@@ -721,7 +721,7 @@ OBJS_SRCPW=H_Ewald_pw.o\
     setup_pwrho.o\
     setup_pwwfc.o\
     update_cell_pw.o\
-    dftu_pw.o\
+    setup_dftu_pw.o\
     deltaspin_pw.o\
     forces.o\
     forces_us.o\
@@ -793,7 +793,7 @@ OBJS_DFTU=dftu.o\
       dftu_tools.o\
       dftu_occup.o\
       dftu_hamilt.o\
-      dftu_pw.o
+      setup_dftu_pw.o
 
 OBJS_DELTASPIN=basic_funcs.o\
       cal_mw_from_lambda.o\

source/source_esolver/esolver_ks_pw.cpp

@@ -30,7 +30,7 @@
 #include "source_estate/module_charge/chgmixing.h" // use charge mixing, mohan add 20251006 
 #include "source_estate/update_pot.h" // mohan add 20251016
 #include "source_pw/module_pwdft/update_cell_pw.h" // mohan add 20250309
-#include "source_pw/module_pwdft/dftu_pw.h" // mohan add 20250309
+#include "source_pw/module_pwdft/setup_dftu_pw.h" // mohan add 20250309
 #include "source_pw/module_pwdft/deltaspin_pw.h" // mohan add 20250309
 
 #include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info

source/source_lcao/module_operator_lcao/nonlocal.h

@@ -73,7 +73,7 @@ class Nonlocal<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
  *
  * Kleinman-Bylander non-local pseudopotential:
  * \f[
- *   V^{NL}(r, r') = \sum_{I} \sum_{m} \beta_{m}^{I}(r)\, D_{mm'}^{I}\, \beta_{m'}^{I}(r')
+ *   V^{NL}(r, r') = \sum_{I} \sum_{m,m'} \beta_{m}^{I}(r)\, D_{mm'}^{I}\, \beta_{m'}^{I}(r')
  * \f]
  *
  * In LCAO basis:

source/source_pw/module_pwdft/CMakeLists.txt

@@ -16,7 +16,7 @@ list(APPEND objects
     setup_pwrho.cpp
     setup_pwwfc.cpp
     update_cell_pw.cpp
-    dftu_pw.cpp
+    setup_dftu_pw.cpp
     deltaspin_pw.cpp
     forces_nl.cpp
     forces_cc.cpp

source/source_pw/module_pwdft/dftu_pw.cpp …source_pw/module_pwdft/setup_dftu_pw.cppsource/source_pw/module_pwdft/dftu_pw.cpp renamed to source/source_pw/module_pwdft/setup_dftu_pw.cpp source/source_pw/module_pwdft/dftu_pw.cpp renamed to source/source_pw/module_pwdft/setup_dftu_pw.cpp

@@ -1,4 +1,4 @@
-#include "source_pw/module_pwdft/dftu_pw.h"
+#include "source_pw/module_pwdft/setup_dftu_pw.h"
 #include "source_lcao/module_dftu/dftu.h"
 #include "source_io/module_parameter/parameter.h"
 

source/source_pw/module_pwdft/dftu_pw.h …e/source_pw/module_pwdft/setup_dftu_pw.hsource/source_pw/module_pwdft/dftu_pw.h renamed to source/source_pw/module_pwdft/setup_dftu_pw.h source/source_pw/module_pwdft/dftu_pw.h renamed to source/source_pw/module_pwdft/setup_dftu_pw.h

@@ -1,5 +1,5 @@
-#ifndef DFTU_PW_H
-#define DFTU_PW_H
+#ifndef SETUP_DFTU_PW_H
+#define SETUP_DFTU_PW_H
 
 #include "source_cell/unitcell.h"
 #include "source_base/matrix.h"