Bug: memory leak detected by weekly address sanitizer test in case 260_NO_DJ_PK_PU_SO

[kirk0830]

Describe the bug

Test case 260_NO_DJ_PK_PU_SO

On process id asan.95394

=================================================================
==95394==ERROR: LeakSanitizer: detected memory leaks

Direct leak of 165888 byte(s) in 1 object(s) allocated from:
    #0 0x7fe7a9539357 in operator new[](unsigned long) ../../../../src/libsanitizer/asan/asan_new_delete.cpp:102
    #1 0x55f433f9e17d in XC_Functional::gradcorr(double&, double&, ModuleBase::matrix&, Charge const*, ModulePW::PW_Basis*, UnitCell const*, std::vector<double, std::allocator<double> >&, bool) /__w/abacus-develop/abacus-develop/source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp:189
    #2 0x55f43421a2d8 in Stress_Func<double, base_device::DEVICE_CPU>::stress_gga(ModuleBase::matrix&, ModulePW::PW_Basis*, Charge const*) /__w/abacus-develop/abacus-develop/source/module_hamilt_pw/hamilt_pwdft/stress_func_gga.cpp:29
    #3 0x55f4347ab6f4 in Force_Stress_LCAO<std::complex<double> >::calStressPwPart(ModuleBase::matrix&, ModuleBase::matrix&, ModuleBase::matrix&, ModuleBase::matrix&, ModuleBase::matrix&, double const&, Charge const*, ModulePW::PW_Basis*, Structure_Factor const&) /__w/abacus-develop/abacus-develop/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp:911
    #4 0x55f4347bdc0e in Force_Stress_LCAO<std::complex<double> >::getForceStress(bool, bool, bool, bool, Parallel_Orbitals&, elecstate::ElecState const*, psi::Psi<std::complex<double>, base_device::DEVICE_CPU> const*, Gint_Gamma&, Gint_k&, TwoCenterBundle const&, ModuleBase::matrix&, ModuleBase::matrix&, Structure_Factor const&, K_Vectors const&, ModulePW::PW_Basis*, ModuleSymmetry::Symmetry*) /__w/abacus-develop/abacus-develop/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp:133
    #5 0x55f434498ade in ModuleESolver::ESolver_KS_LCAO<std::complex<double>, std::complex<double> >::cal_force(ModuleBase::matrix&) /__w/abacus-develop/abacus-develop/source/module_esolver/esolver_ks_lcao.cpp:302
    #6 0x55f433f420e5 in Relax_Driver::relax_driver(ModuleESolver::ESolver*) /__w/abacus-develop/abacus-develop/source/module_relax/relax_driver.cpp:68
    #7 0x55f433f7c3dc in Driver::driver_run() /__w/abacus-develop/abacus-develop/source/driver_run.cpp:68
    #8 0x55f433f7522e in Driver::atomic_world() /__w/abacus-develop/abacus-develop/source/driver.cpp:186
    #9 0x55f433f7a4a6 in Driver::init() /__w/abacus-develop/abacus-develop/source/driver.cpp:40
    #10 0x55f4335d59da in main /__w/abacus-develop/abacus-develop/source/main.cpp:42

Direct leak of 4816 byte(s) in 7 object(s) allocated from:
    #0 0x7fe7a9537887 in __interceptor_malloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:145
    #1 0x7fe7a8766bc6 in ompi_op_base_op_select (/lib/x86_64-linux-gnu/libmpi.so.40+0xd6bc6)

Direct leak of 4816 byte(s) in 7 object(s) allocated from:
    #0 0x7fe7a9537887 in __interceptor_malloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:145
    #1 0x7fe766bd64fb  (<unknown module>)

Direct leak of 2760 byte(s) in 4 object(s) allocated from:
    #0 0x7fe7a9537a57 in __interceptor_calloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:154
    #1 0x7fe768b8ec13  (<unknown module>)

Direct leak of 260 byte(s) in 1 object(s) allocated from:
    #0 0x7fe7a9537887 in __interceptor_malloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:145
    #1 0x7fe768bd6226  (<unknown module>)

Direct leak of 256 byte(s) in 2 object(s) allocated from:
    #0 0x7fe7a9537887 in __interceptor_malloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:145
    #1 0x7fe768bee0f1  (<unknown module>)

Direct leak of 64 byte(s) in 1 object(s) allocated from:
    #0 0x7fe7a9537887 in __interceptor_malloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:145
    #1 0x7fe768c72323  (<unknown module>)

Direct leak of 48 byte(s) in 1 object(s) allocated from:
    #0 0x7fe7a9537887 in __interceptor_malloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:145
    #1 0x7fe768bfa83d  (<unknown module>)

Direct leak of 44 byte(s) in 2 object(s) allocated from:
    #0 0x7fe7a9537887 in __interceptor_malloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:145
    #1 0x7fe78e547157  (/lib/x86_64-linux-gnu/libc.so.6+0x88157)

Direct leak of 30 byte(s) in 1 object(s) allocated from:
    #0 0x7fe7a9537887 in __interceptor_malloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:145
    #1 0x7fe76659d4e6  (<unknown module>)

Direct leak of 22 byte(s) in 1 object(s) allocated from:
    #0 0x7fe7a94de9a7 in __interceptor_strdup ../../../../src/libsanitizer/asan/asan_interceptors.cpp:454
    #1 0x7fe768b78f23  (<unknown module>)

Direct leak of 19 byte(s) in 1 object(s) allocated from:
    #0 0x7fe7a94de9a7 in __interceptor_strdup ../../../../src/libsanitizer/asan/asan_interceptors.cpp:454
    #1 0x7fe7664dc570  (<unknown module>)
    #2 0x3335392e34393930  (<unknown module>)

Direct leak of 5 byte(s) in 1 object(s) allocated from:
    #0 0x7fe7a94de9a7 in __interceptor_strdup ../../../../src/libsanitizer/asan/asan_interceptors.cpp:454
    #1 0x7fe768b78d65  (<unknown module>)

Direct leak of 1 byte(s) in 1 object(s) allocated from:
    #0 0x7fe7a94de9a7 in __interceptor_strdup ../../../../src/libsanitizer/asan/asan_interceptors.cpp:454
    #1 0x7fe7665d10f4  (<unknown module>)

SUMMARY: AddressSanitizer: 179029 byte(s) leaked in 31 allocation(s).

On process id asan.95395

=================================================================
==95395==ERROR: LeakSanitizer: detected memory leaks

Direct leak of 165888 byte(s) in 1 object(s) allocated from:
    #0 0x7f26eeffa357 in operator new[](unsigned long) ../../../../src/libsanitizer/asan/asan_new_delete.cpp:102
    #1 0x55dbb220817d in XC_Functional::gradcorr(double&, double&, ModuleBase::matrix&, Charge const*, ModulePW::PW_Basis*, UnitCell const*, std::vector<double, std::allocator<double> >&, bool) /__w/abacus-develop/abacus-develop/source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp:189
    #2 0x55dbb24842d8 in Stress_Func<double, base_device::DEVICE_CPU>::stress_gga(ModuleBase::matrix&, ModulePW::PW_Basis*, Charge const*) /__w/abacus-develop/abacus-develop/source/module_hamilt_pw/hamilt_pwdft/stress_func_gga.cpp:29
    #3 0x55dbb2a156f4 in Force_Stress_LCAO<std::complex<double> >::calStressPwPart(ModuleBase::matrix&, ModuleBase::matrix&, ModuleBase::matrix&, ModuleBase::matrix&, ModuleBase::matrix&, double const&, Charge const*, ModulePW::PW_Basis*, Structure_Factor const&) /__w/abacus-develop/abacus-develop/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp:911
    #4 0x55dbb2a27c0e in Force_Stress_LCAO<std::complex<double> >::getForceStress(bool, bool, bool, bool, Parallel_Orbitals&, elecstate::ElecState const*, psi::Psi<std::complex<double>, base_device::DEVICE_CPU> const*, Gint_Gamma&, Gint_k&, TwoCenterBundle const&, ModuleBase::matrix&, ModuleBase::matrix&, Structure_Factor const&, K_Vectors const&, ModulePW::PW_Basis*, ModuleSymmetry::Symmetry*) /__w/abacus-develop/abacus-develop/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp:133
    #5 0x55dbb2702ade in ModuleESolver::ESolver_KS_LCAO<std::complex<double>, std::complex<double> >::cal_force(ModuleBase::matrix&) /__w/abacus-develop/abacus-develop/source/module_esolver/esolver_ks_lcao.cpp:302
    #6 0x55dbb21ac0e5 in Relax_Driver::relax_driver(ModuleESolver::ESolver*) /__w/abacus-develop/abacus-develop/source/module_relax/relax_driver.cpp:68
    #7 0x55dbb21e63dc in Driver::driver_run() /__w/abacus-develop/abacus-develop/source/driver_run.cpp:68
    #8 0x55dbb21df22e in Driver::atomic_world() /__w/abacus-develop/abacus-develop/source/driver.cpp:186
    #9 0x55dbb21e44a6 in Driver::init() /__w/abacus-develop/abacus-develop/source/driver.cpp:40
    #10 0x55dbb183f9da in main /__w/abacus-develop/abacus-develop/source/main.cpp:42

Direct leak of 4816 byte(s) in 7 object(s) allocated from:
    #0 0x7f26eeff8887 in __interceptor_malloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:145
    #1 0x7f26ee227bc6 in ompi_op_base_op_select (/lib/x86_64-linux-gnu/libmpi.so.40+0xd6bc6)

Direct leak of 4816 byte(s) in 7 object(s) allocated from:
    #0 0x7f26eeff8887 in __interceptor_malloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:145
    #1 0x7f26ac6974fb  (<unknown module>)

Direct leak of 2760 byte(s) in 4 object(s) allocated from:
    #0 0x7f26eeff8a57 in __interceptor_calloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:154
    #1 0x7f26ae64fc13  (<unknown module>)

Direct leak of 260 byte(s) in 1 object(s) allocated from:
    #0 0x7f26eeff8887 in __interceptor_malloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:145
    #1 0x7f26ae697226  (<unknown module>)

Direct leak of 256 byte(s) in 2 object(s) allocated from:
    #0 0x7f26eeff8887 in __interceptor_malloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:145
    #1 0x7f26ae6af0f1  (<unknown module>)

Direct leak of 64 byte(s) in 1 object(s) allocated from:
    #0 0x7f26eeff8887 in __interceptor_malloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:145
    #1 0x7f26ae733323  (<unknown module>)

Direct leak of 57 byte(s) in 3 object(s) allocated from:
    #0 0x7f26eeff8887 in __interceptor_malloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:145
    #1 0x7f26d400d157  (/lib/x86_64-linux-gnu/libc.so.6+0x88157)

Direct leak of 48 byte(s) in 1 object(s) allocated from:
    #0 0x7f26eeff8887 in __interceptor_malloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:145
    #1 0x7f26ae6bb83d  (<unknown module>)

Direct leak of 30 byte(s) in 1 object(s) allocated from:
    #0 0x7f26eeff8887 in __interceptor_malloc ../../../../src/libsanitizer/asan/asan_malloc_linux.cpp:145
    #1 0x7f26ac05e4e6  (<unknown module>)

Direct leak of 22 byte(s) in 1 object(s) allocated from:
    #0 0x7f26eef9f9a7 in __interceptor_strdup ../../../../src/libsanitizer/asan/asan_interceptors.cpp:454
    #1 0x7f26ae639f23  (<unknown module>)

Direct leak of 19 byte(s) in 1 object(s) allocated from:
    #0 0x7f26eef9f9a7 in __interceptor_strdup ../../../../src/libsanitizer/asan/asan_interceptors.cpp:454
    #1 0x7f26abf9d570  (<unknown module>)
    #2 0x3335392e34393930  (<unknown module>)

Direct leak of 5 byte(s) in 1 object(s) allocated from:
    #0 0x7f26eef9f9a7 in __interceptor_strdup ../../../../src/libsanitizer/asan/asan_interceptors.cpp:454
    #1 0x7f26ae639d65  (<unknown module>)

Direct leak of 1 byte(s) in 1 object(s) allocated from:
    #0 0x7f26eef9f9a7 in __interceptor_strdup ../../../../src/libsanitizer/asan/asan_interceptors.cpp:454
    #1 0x7f26ac0920f4  (<unknown module>)

SUMMARY: AddressSanitizer: 179042 byte(s) leaked in 32 allocation(s).

Expected behavior

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To Reproduce

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Environment

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Additional Context

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