update

haozhihan · haozhihan · commit 8b8c17a4ac0d · 2025-05-19T08:25:40.000Z
diff --git a/source/module_cell/test/CMakeLists.txt b/source/module_cell/test/CMakeLists.txt
@@ -2,7 +2,6 @@ remove_definitions(-D__DEEPKS)
 remove_definitions(-D__CUDA)
 remove_definitions(-D__ROCM)
 remove_definitions(-D__EXX)
-remove_definitions(-DUSE_PAW)
 
 find_program(BASH bash)
 install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
diff --git a/source/module_cell/test_pw/CMakeLists.txt b/source/module_cell/test_pw/CMakeLists.txt
@@ -3,7 +3,6 @@ remove_definitions(-D__CUDA)
 remove_definitions(-D__ROCM)
 remove_definitions(-D__EXX)
 remove_definitions(-D__LCAO)
-remove_definitions(-DUSE_PAW)
 
 install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 install(FILES unitcell_test_pw_para.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
diff --git a/source/module_elecstate/test/CMakeLists.txt b/source/module_elecstate/test/CMakeLists.txt
@@ -6,7 +6,6 @@ remove_definitions(-D__UT_USE_ROCM)
 remove_definitions(-D__ROCM)
 remove_definitions(-D__DEEPKS)
 remove_definitions(-D_OPENMP)
-remove_definitions(-DUSE_PAW)
 
 if (ENABLE_MPI)
 
diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp
@@ -529,7 +529,7 @@ void ESolver_KS_PW<T, Device>::hamilt2rho_single(UnitCell& ucell, const int iste
                                                      PARAM.inp.calculation,
                                                      PARAM.inp.basis_type,
                                                      PARAM.inp.ks_solver,
-                                                     PARAM.inp.use_paw,
+                                                     false,
                                                      PARAM.globalv.use_uspp,
                                                      PARAM.inp.nspin,
                                                      hsolver::DiagoIterAssist<T, Device>::SCF_ITER,
diff --git a/source/module_esolver/esolver_sdft_pw.cpp b/source/module_esolver/esolver_sdft_pw.cpp
@@ -164,7 +164,7 @@ void ESolver_SDFT_PW<T, Device>::hamilt2rho_single(UnitCell& ucell, int istep, i
                                                            PARAM.inp.calculation,
                                                            PARAM.inp.basis_type,
                                                            PARAM.inp.ks_solver,
-                                                           PARAM.inp.use_paw,
+                                                           false,
                                                            PARAM.globalv.use_uspp,
                                                            PARAM.inp.nspin,
                                                            hsolver::DiagoIterAssist<T, Device>::SCF_ITER,
diff --git a/source/module_hamilt_general/module_surchem/test/CMakeLists.txt b/source/module_hamilt_general/module_surchem/test/CMakeLists.txt
@@ -1,6 +1,5 @@
 remove_definitions(-D__LCAO )
 remove_definitions(-DUSE_LIBXC)
-remove_definitions(-DUSE_PAW)
 install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 
 list(APPEND depend_files 
diff --git a/source/module_hamilt_general/module_xc/test/CMakeLists.txt b/source/module_hamilt_general/module_xc/test/CMakeLists.txt
@@ -1,5 +1,3 @@
-remove_definitions(-DUSE_PAW)
-
 AddTest(
   TARGET XCTest_PBE
   LIBS parameter MPI::MPI_CXX Libxc::xc  # required by global.h; for details, `remove_definitions(-D__MPI)`.
diff --git a/source/module_hamilt_general/module_xc/test/xc3_mock.h b/source/module_hamilt_general/module_xc/test/xc3_mock.h
@@ -169,7 +169,6 @@ namespace GlobalV
     int NPOL;
     bool DOMAG;
     bool DOMAG_Z;
-    bool use_paw = false;
     std::ofstream ofs_device;
     std::ofstream ofs_running;
 }
diff --git a/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt b/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt
@@ -1,4 +1,3 @@
-remove_definitions(-DUSE_PAW)
 add_executable(
     test_deepks
     main_deepks.cpp klist_1.cpp LCAO_deepks_test_prep.cpp LCAO_deepks_test.cpp
diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp b/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp
@@ -434,7 +434,7 @@ void spinconstrain::SpinConstrain<std::complex<double>>::update_psi_charge(const
                                                  PARAM.inp.calculation,
                                                  PARAM.inp.basis_type,
                                                  PARAM.inp.ks_solver,
-                                                 PARAM.inp.use_paw,
+                                                 false,
                                                  PARAM.globalv.use_uspp,
                                                  PARAM.inp.nspin,
                                                  hsolver::DiagoIterAssist<std::complex<double>, base_device::DEVICE_CPU>::SCF_ITER,
@@ -509,7 +509,7 @@ void spinconstrain::SpinConstrain<std::complex<double>>::update_psi_charge(const
                                                  PARAM.inp.calculation,
                                                  PARAM.inp.basis_type,
                                                  PARAM.inp.ks_solver,
-                                                 PARAM.inp.use_paw,
+                                                 false,
                                                  PARAM.globalv.use_uspp,
                                                  PARAM.inp.nspin,
                                                  hsolver::DiagoIterAssist<std::complex<double>, base_device::DEVICE_GPU>::SCF_ITER,
diff --git a/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt b/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt
@@ -2,7 +2,6 @@ remove_definitions(-D__DEEPKS)
 remove_definitions(-D__CUDA)
 remove_definitions(-D__ROCM)
 remove_definitions(-D__EXX)
-remove_definitions(-DUSE_PAW)
 
 AddTest(
   TARGET pwdft_soc
diff --git a/source/module_hsolver/test/CMakeLists.txt b/source/module_hsolver/test/CMakeLists.txt
@@ -1,6 +1,5 @@
 remove_definitions(-D__CUDA)
 remove_definitions(-D__ROCM)
-remove_definitions(-DUSE_PAW)
 remove_definitions(-D__EXX)
 
 if (ENABLE_MPI)
diff --git a/source/module_io/json_output/test/CMakeLists.txt b/source/module_io/json_output/test/CMakeLists.txt
@@ -2,7 +2,6 @@ remove_definitions(-D__DEEPKS)
 remove_definitions(-D__CUDA)
 remove_definitions(-D__ROCM)
 remove_definitions(-D__EXX)
-remove_definitions(-DUSE_PAW)
 
 AddTest(
   TARGET io_json_output_json
diff --git a/source/module_io/test/CMakeLists.txt b/source/module_io/test/CMakeLists.txt
@@ -2,7 +2,6 @@ remove_definitions(-D__DEEPKS)
 remove_definitions(-D__CUDA)
 remove_definitions(-D__ROCM)
 remove_definitions(-D__EXX)
-remove_definitions(-DUSE_PAW)
 
 install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 install(FILES INPUTs DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
diff --git a/source/module_lr/hsolver_lrtd.hpp b/source/module_lr/hsolver_lrtd.hpp
@@ -86,7 +86,7 @@ namespace LR
                                                  nband,
                                                  dim,
                                                  PARAM.inp.pw_diag_ndim,
-                                                 PARAM.inp.use_paw,
+                                                 false,
                                                  comm_info);
                     std::vector<double> ethr_band(nband, diag_ethr);
                     hsolver::DiagoIterAssist<T>::avg_iter += static_cast<double>(david.diag(hpsi_func, spsi_func,
diff --git a/source/module_md/test/CMakeLists.txt b/source/module_md/test/CMakeLists.txt
@@ -1,6 +1,5 @@
 remove_definitions(-D__MPI -D__LCAO )
 add_definitions(-D__NORMAL)
-remove_definitions(-DUSE_PAW)
 
 list(APPEND depend_files 
   ../md_func.cpp
diff --git a/source/module_parameter/input_parameter.h b/source/module_parameter/input_parameter.h
@@ -72,7 +72,6 @@ struct Input_para
     // ==============   #Parameters (2.Electronic structure) ===========================
     std::string ks_solver = "default"; ///< xiaohui add 2013-09-01
     std::string basis_type = "pw";     ///< xiaohui add 2013-09-01, for structural adjustment
-    bool use_paw = false;              ///< whether to use PAW in pw calculation
     int nbands = 0;                    ///< number of bands
     double nelec = 0.0;                ///< total number of electrons
     double nelec_delta = 0.0;          ///< change in the number of total electrons

Original file line number	Diff line number	Diff line change
`@@ -1,5 +1,3 @@`
`1`		`-remove_definitions(-DUSE_PAW)`
`2`		`-`
`3`	`1`	`AddTest(`
`4`	`2`	`TARGET XCTest_PBE`
`5`	`3`	LIBS parameter MPI::MPI_CXX Libxc::xc # required by global.h; for details, `remove_definitions(-D__MPI)`.
Original file line number	Diff line number	Diff line change
`@@ -169,7 +169,6 @@ namespace GlobalV`
`169`	`169`	`int NPOL;`
`170`	`170`	`bool DOMAG;`
`171`	`171`	`bool DOMAG_Z;`
`172`		`- bool use_paw = false;`
`173`	`172`	`std::ofstream ofs_device;`
`174`	`173`	`std::ofstream ofs_running;`
`175`	`174`	`}`
Original file line number	Diff line number	Diff line change
`@@ -1,4 +1,3 @@`
`1`		`-remove_definitions(-DUSE_PAW)`
`2`	`1`	`add_executable(`
`3`	`2`	`test_deepks`
`4`	`3`	`main_deepks.cpp klist_1.cpp LCAO_deepks_test_prep.cpp LCAO_deepks_test.cpp`