Bug: memory leak detected in integrated test case 116_PW_scan_Si2_nspin2

[kirk0830]

Describe the bug

=================================================================
==44496==ERROR: AddressSanitizer: heap-buffer-overflow on address 0x7f614a171a00 at pc 0x5555deb2bd1c bp 0x7f614b98dfd0 sp 0x7f614b98dfc0
READ of size 8 at 0x7f614a171a00 thread T4
#0 0x5555deb2bd1b in XC_Functional_Libxc::cal_gdr(int, std::vector<double, std::allocator > const&, double, Charge const*) [clone ._omp_fn.0] /__w/abacus-develop/abacus-develop/source/module_hamilt_general/module_xc/xc_functional_libxc_tools.cpp:67
#1 0x7f618eb8bc0d (/lib/x86_64-linux-gnu/libgomp.so.1+0x1dc0d)
#2 0x7f6174a83ac2 (/lib/x86_64-linux-gnu/libc.so.6+0x94ac2)
#3 0x7f6174b14a03 in __clone (/lib/x86_64-linux-gnu/libc.so.6+0x125a03)

0x7f614a171a00 is located 0 bytes to the right of 373248-byte region [0x7f614a116800,0x7f614a171a00)
allocated by thread T0 here:
#0 0x7f618fa631e7 in operator new(unsigned long) ../../../../src/libsanitizer/asan/asan_new_delete.cpp:99
#1 0x5555deb2dc3c in __gnu_cxx::new_allocator::allocate(unsigned long, void const*) /usr/include/c++/11/ext/new_allocator.h:127
#2 0x5555deb2dc3c in std::allocator_traits<std::allocator >::allocate(std::allocator&, unsigned long) /usr/include/c++/11/bits/alloc_traits.h:464
#3 0x5555deb2dc3c in std::_Vector_base<double, std::allocator >::_M_allocate(unsigned long) /usr/include/c++/11/bits/stl_vector.h:346
#4 0x5555deb2dc3c in std::_Vector_base<double, std::allocator >::_M_create_storage(unsigned long) /usr/include/c++/11/bits/stl_vector.h:361
#5 0x5555deb2dc3c in std::_Vector_base<double, std::allocator >::_Vector_base(unsigned long, std::allocator const&) /usr/include/c++/11/bits/stl_vector.h:305
#6 0x5555deb2dc3c in std::vector<double, std::allocator >::vector(unsigned long, std::allocator const&) /usr/include/c++/11/bits/stl_vector.h:511
#7 0x5555deb2dc3c in XC_Functional_Libxc::convert_rho(int, unsigned long, Charge const*) /__w/abacus-develop/abacus-develop/source/module_hamilt_general/module_xc/xc_functional_libxc_tools.cpp:14
#8 0x5555deb3a4c5 in XC_Functional_Libxc::v_xc_meta(std::vector<int, std::allocator > const&, int const&, double const&, double, Charge const*) /__w/abacus-develop/abacus-develop/source/module_hamilt_general/module_xc/xc_functional_libxc_vxc.cpp:184
#9 0x5555dec929cb in elecstate::PotXC::cal_v_eff(Charge const*, UnitCell const*, ModuleBase::matrix&) /__w/abacus-develop/abacus-develop/source/module_elecstate/potentials/pot_xc.cpp:27
#10 0x5555dec963e7 in elecstate::Potential::cal_v_eff(Charge const*, UnitCell const*, ModuleBase::matrix&) /__w/abacus-develop/abacus-develop/source/module_elecstate/potentials/potential_new.cpp:274
#11 0x5555dec98700 in elecstate::Potential::update_from_charge(Charge const*, UnitCell const*) /__w/abacus-develop/abacus-develop/source/module_elecstate/potentials/potential_new.cpp:165
#12 0x5555dec9995d in elecstate::Potential::init_pot(int, Charge const*) /__w/abacus-develop/abacus-develop/source/module_elecstate/potentials/potential_new.cpp:290
#13 0x5555defadfa0 in ModuleESolver::ESolver_KS_PW<std::complex, base_device::DEVICE_CPU>::before_scf(int) /__w/abacus-develop/abacus-develop/source/module_esolver/esolver_ks_pw.cpp:222
#14 0x5555def7bd5a in ModuleESolver::ESolver_KS<std::complex, base_device::DEVICE_CPU>::runner(int, UnitCell&) /__w/abacus-develop/abacus-develop/source/module_esolver/esolver_ks.cpp:409
#15 0x5555deac8a86 in Relax_Driver::relax_driver(ModuleESolver::ESolver*) /__w/abacus-develop/abacus-develop/source/module_relax/relax_driver.cpp:51
#16 0x5555deb029b4 in Driver::driver_run() /__w/abacus-develop/abacus-develop/source/driver_run.cpp:68
#17 0x5555deafb6ce in Driver::atomic_world() /__w/abacus-develop/abacus-develop/source/driver.cpp:186
#18 0x5555deb00a46 in Driver::init() /__w/abacus-develop/abacus-develop/source/driver.cpp:40
#19 0x5555de11b77a in main /__w/abacus-develop/abacus-develop/source/main.cpp:42

Thread T4 created by T0 here:
#0 0x7f618fa05685 in __interceptor_pthread_create ../../../../src/libsanitizer/asan/asan_interceptors.cpp:216
#1 0x7f618eb8c25f (/lib/x86_64-linux-gnu/libgomp.so.1+0x1e25f)
#2 0x7f618eb82a10 in GOMP_parallel (/lib/x86_64-linux-gnu/libgomp.so.1+0x14a10)
#3 0x6190000e2f7f ()

SUMMARY: AddressSanitizer: heap-buffer-overflow /__w/abacus-develop/abacus-develop/source/module_hamilt_general/module_xc/xc_functional_libxc_tools.cpp:67 in XC_Functional_Libxc::cal_gdr(int, std::vector<double, std::allocator > const&, double, Charge const*) [clone ._omp_fn.0]
Shadow bytes around the buggy address:
0x0feca94262f0: 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
0x0feca9426300: 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
0x0feca9426310: 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
0x0feca9426320: 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
0x0feca9426330: 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
=>0x0feca9426340:[fa]fa fa fa fa fa fa fa fa fa fa fa fa fa fa fa
0x0feca9426350: fa fa fa fa fa fa fa fa fa fa fa fa fa fa fa fa
0x0feca9426360: fa fa fa fa fa fa fa fa fa fa fa fa fa fa fa fa
0x0feca9426370: fa fa fa fa fa fa fa fa fa fa fa fa fa fa fa fa
0x0feca9426380: fa fa fa fa fa fa fa fa fa fa fa fa fa fa fa fa
0x0feca9426390: fa fa fa fa fa fa fa fa fa fa fa fa fa fa fa fa
Shadow byte legend (one shadow byte represents 8 application bytes):
Addressable: 00
Partially addressable: 01 02 03 04 05 06 07
Heap left redzone: fa
Freed heap region: fd
Stack left redzone: f1
Stack mid redzone: f2
Stack right redzone: f3
Stack after return: f5
Stack use after scope: f8
Global redzone: f9
Global init order: f6
Poisoned by user: f7
Container overflow: fc
Array cookie: ac
Intra object redzone: bb
ASan internal: fe
Left alloca redzone: ca
Right alloca redzone: cb
Shadow gap: cc
==44496==ABORTING

Expected behavior

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To Reproduce

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Environment

No response

Additional Context

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