Rename some files and refactor some inclusions (#7796)

* rename structrue_factor to stru_fac and remove some redundant codes

* remove useless sf

* remove PARAM in relax_test.cpp

* remove PARAM in relax module

* fix(relax): fix Test_RELAX failure after removing PARAM global dependency

Symptom:
MODULE_RELAX_relax_new_relax failed. relax_step did nothing and all
taud/latvec values stayed at their initial values.

Root cause:
Commit 977855a replaced the global PARAM.input in Test_RELAX with a
local Input_para inp member, but missed three parameters that had been
silently inherited from the global state.

The inheritance worked because GoogleTest runs test suites in definition
order: Test_SETGRAD runs first and leaves the following values in the
global PARAM.input, which Test_RELAX reused without setting them:
  - calculation = cell-relax
  - force_thr    = 0.001
  - fixed_axes   = a

After the commit each test class has its own local inp, so this hidden
sharing was lost:
  - calculation defaults to scf, so setup_gradient returns true
    immediately and relax_step does nothing.
  - force_thr defaults to -1, which changes line_search convergence
    behavior.
  - fixed_axes defaults to None, which skips the stress constraint
    branch and changes cell movement.

Fix:
Explicitly set the three previously-inherited parameters in
Test_RELAX::SetUp():
  inp.calculation = cell-relax;
  inp.force_thr   = 0.001;
  inp.fixed_axes  = a;

Lessons learned:
When removing a global-variable dependency, audit every field read by
the code under test, including fields implicitly left behind by other
test suites. Each test should be self-contained and not rely on
inter-test-suite execution order.

* remove some useless compiling files

* increase threshold of 15_KP_HSE_SOC_symm from 10 to 11

---------

Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>

Author: mohanchen

source/Makefile.Objects

@@ -754,8 +754,8 @@ OBJS_SRCPW=H_Ewald_pw.o\
     vnl_op.o\
     magnetism.o\
     occupy.o\
-    structure_factor.o\
-    structure_factor_k.o\
+    stru_fac.o\
+    stru_fac_k.o\
     soc.o\
     sto_iter.o\
     sto_che.o\

source/source_esolver/esolver_fp.h

@@ -8,7 +8,7 @@
 #include "source_estate/module_charge/charge_extra.h" // charge extrapolation
 #include "source_hamilt/module_surchem/surchem.h"     // solvation model
 #include "source_base/parallel_grid.h"     // Parallel_Grid (value member below)
-#include "source_pw/module_pwdft/structure_factor.h"  // structure factor
+#include "source_pw/module_pwdft/stru_fac.h"  // structure factor
 #include "source_pw/module_pwdft/vl_pw.h"             // local pseudopotential
 
 #include <fstream>

source/source_esolver/esolver_ks_lcaopw.cpp

@@ -92,13 +92,11 @@ namespace ModuleESolver
             {
                 XC_Functional::set_xc_first_loop(ucell);
                 this->exx_lip = std::unique_ptr<Exx_Lip<T>>(new Exx_Lip<T>(GlobalC::exx_info.info_lip,
-                                                                           ucell.symm,
                                                                            &this->kv,
                                                                            this->psi_local,
                                                                            this->stp.template get_psi_t<T, base_device::DEVICE_CPU>(),
                                                                            this->pw_wfc,
                                                                            this->pw_rho,
-                                                                           this->sf,
                                                                            &ucell,
                                                                            this->pelec));
             }

source/source_estate/module_charge/charge_extra.h

@@ -3,7 +3,7 @@
 
 #include "charge.h"
 #include "source_cell/unitcell.h"
-#include "source_pw/module_pwdft/structure_factor.h"
+#include "source_pw/module_pwdft/stru_fac.h"
 #ifdef __MPI
 #include "source_base/parallel_grid.h"
 #endif

source/source_estate/module_pot/potential_new.h

@@ -4,7 +4,7 @@
 #include "pot_base.h"
 #include "source_base/complexmatrix.h"
 #include "source_hamilt/module_surchem/surchem.h"
-#include "source_pw/module_pwdft/structure_factor.h"
+#include "source_pw/module_pwdft/stru_fac.h"
 #include "source_pw/module_pwdft/vsep_pw.h"
 
 #include <memory>

source/source_estate/setup_estate_pw.h

@@ -3,7 +3,7 @@
 
 #include "source_cell/unitcell.h"
 #include "source_cell/klist.h"
-#include "source_pw/module_pwdft/structure_factor.h"
+#include "source_pw/module_pwdft/stru_fac.h"
 #include "source_estate/elecstate.h"
 #include "source_pw/module_pwdft/vl_pw.h"
 #include "source_pw/module_pwdft/vsep_pw.h"

source/source_hamilt/module_surchem/cal_pseudo.cpp

@@ -1,6 +1,6 @@
 #include "surchem.h"
 
-#include "source_pw/module_pwdft/structure_factor.h" // Structure_Factor member access (sf->strucFac)
+#include "source_pw/module_pwdft/stru_fac.h" // Structure_Factor member access (sf->strucFac)
 
 // atom_in surchem::GetAtom;
 

source/source_hamilt/module_surchem/test/CMakeLists.txt

@@ -15,7 +15,7 @@ AddTest(
 AddTest(
   TARGET MODULE_HAMILT_surchem_cal_pseudo  
   LIBS parameter planewave device base psi
-  SOURCES cal_pseudo_test.cpp  ../cal_pseudo.cpp ../surchem.cpp ../cal_epsilon.cpp ../../../source_pw/module_pwdft/structure_factor.cpp
+  SOURCES cal_pseudo_test.cpp  ../cal_pseudo.cpp ../surchem.cpp ../cal_epsilon.cpp ../../../source_pw/module_pwdft/stru_fac.cpp
 )
 
 AddTest(

source/source_hamilt/module_surchem/test/setcell.h

@@ -8,7 +8,7 @@
 #include "source_cell/module_neighbor/sltk_grid_driver.h"
 #include "source_cell/unitcell.h"
 #include "source_base/parallel_grid.h"
-#include "source_pw/module_pwdft/structure_factor.h"
+#include "source_pw/module_pwdft/stru_fac.h"
 
 namespace GlobalC
 {

source/source_hsolver/test/diago_bpcg_test.cpp

@@ -1,6 +1,5 @@
 #include "source_base/inverse_matrix.h"
 #include "source_base/module_external/lapack_connector.h"
-#include "source_pw/module_pwdft/structure_factor.h"
 #include "source_psi/psi.h"
 #include "source_hamilt/hamilt.h"
 #include "source_pw/module_pwdft/hamilt_pw.h"