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lines changed- .github/workflows
- cmake
- docs
- advanced
- elec_properties
- input_files
- quick_start
- examples/relax
- lcao_output
- pw_output
- python/pyabacus
- src
- ModuleNAO
- hsolver
- pyabacus
- ModuleNAO
- io
- tests
- source
- source_base
- kernels
- cuda
- dsp
- rocm
- test
- module_container
- ATen/kernels
- cuda
- rocm
- test
- base/third_party
- module_device
- cuda
- module_external
- module_fft
- module_grid
- test
- module_mixing
- test
- test_parallel
- test
- source_basis
- module_ao
- test
- module_nao
- test
- module_pw
- kernels/test
- test_gpu
- test_serial
- test
- source_cell
- module_neighbor
- test
- module_symmetry
- test
- test_pw
- test
- support
- source_esolver
- test
- source_estate
- kernels
- module_charge
- module_dm
- test
- module_pot
- test_mpi
- test
- support
- source_hamilt
- module_ewald
- module_surchem
- test
- module_vdw
- test
- module_xc
- test
- source_hsolver
- kernels
- cuda
- rocm
- test
- module_genelpa
- module_pexsi
- test
- source_io
- json_output
- test
- module_parameter
- test_serial
- support
- test
- support
- source_lcao
- hamilt_lcaodft
- operator_lcao/test
- module_deepks
- test
- module_deltaspin
- module_dftu
- module_gint
- kernels/cuda
- temp_gint
- test
- module_hcontainer
- test
- module_lr
- ao_to_mo_transformer
- test
- dm_trans
- test
- operator_casida
- potentials
- ri_benchmark
- test
- utils
- test
- module_operator_lcao
- test
- module_rdmft
- module_ri
- module_exx_symmetry
- test
- test
- module_rt
- test
- source_main
- source_md
- test
- source_psi
- test
- source_pw
- hamilt_pwdft
- operator_pw
- module_ofdft
- ml_tools
- module_pwdft
- kernels
- cuda
- rocm
- test
- module_exx_helper
- operator_pw
- test
- module_stodft
- kernels
- cuda
- rocm
- test
- source_relax
- test
- tests
- 01_PW
- 051_PW_OBOD_MemSaver
- 052_PW_OB
- 053_PW_OD
- 054_PW_OP_nscf
- 056_PW_IW
- 057_PW_SO_IW
- 063_PW_CR
- 072_PW_ELF
- 100_PW_W90
- 203_PW_OK
- 02_NAO_Gamma
- 006_NO_GO_OH
- 007_NO_GO_OXC
- 009_NO_GO_CS_CR
- 014_NO_GO_wfc_file
- 015_NO_GO_get_pchg
- 016_NO_GO_OW
- 018_NO_GO_ODM
- 023_NO_GO_NVT_OW
- 03_NAO_multik
- 01_NO_KP_15f_ODM
- 05_NO_KP_DJ_OC2
- 15_NO_KP_OB
- 16_NO_KP_OD
- 17_NO_KP_OH
- 18_NO_KP_OH2
- 19_NO_KP_OH_nscf
- 23_NO_KP_OK
- 32_NO_KP_get_wf
- 33_NO_KP_OW
- 35_NO_KP_MU_nscf
- 39_NO_OP_nscf
- 40_NO_ELF
- 44_NO_KP_MD_OW
- 05_rtTDDFT
- 01_NO_KP_ocp_TDDFT
- 02_NO_CH_OW_TDDFT
- 03_NO_CO_TDDFT
- 04_NO_CO_ocp_TDDFT
- 05_NO_cur_TDDFT
- 06_NO_dir_TDDFT
- 07_NO_EDM_TDDFT
- 08_NO_ETRS_TDDFT
- 09_NO_HEAV_TDDFT
- 10_NO_HHG_TDDFT
- 11_NO_O3_TDDFT
- 12_NO_re_TDDFT
- restart
- WFC
- 13_NO_Taylor_TDDFT
- 14_NO_TRAP_TDDFT
- 15_NO_TRI_TDDFT
- 16_NO_vel_TDDFT
- 17_NO_vel_TDDFT
- 06_SDFT
- 18_PW_NSCF_KG_100
- 20_PW_SDOS_MALL
- 21_PW_SKG_10D10S
- 07_OFDFT
- 24_OF_out_elf
- 28_OF_KE_XWM
- 29_OF_XWM_para
- 08_EXX
- 12_KP_OXC
- 13_NO_KP_CAMPBEH
- 09_DeePKS
- 100_NO_GO_deepks_UT
- 100_NO_KP_deepks_UT
- 102_NO_GO_deepks_nscf
- 102_NO_KP_deepks_nscf
- 103_NO_GO_deepks_out_freq_elec
- 103_NO_KP_deepks_out_freq_elec
- 10_others
- 05_Alllog_filename
- 11_PW_GPU
- 006_PW_get_wf_GPU
- 007_PW_OW_GPU
- BUG_PW_outwfcr_GPU
- 15_rtTDDFT_GPU
- 01_NO_KP_ocp_TDDFT_GPU
- 02_NO_CH_TDDFT_GPU
- 03_NO_CO_TDDFT_GPU
- 04_NO_CO_ocp_TDDFT_GPU
- 05_NO_cur_TDDFT_GPU
- 06_NO_dir_TDDFT_GPU
- 07_NO_EDM_TDDFT_GPU
- 09_NO_HEAV_TDDFT_GPU
- 10_NO_HHG_TDDFT_GPU
- 11_NO_O3_TDDFT_GPU
- 12_NO_re_TDDFT_GPU/restart
- WFC
- 14_NO_TRAP_TDDFT_GPU
- 15_NO_TRI_TDDFT_GPU
- 16_NO_vel_TDDFT_GPU
- 17_NO_vel_TDDFT_GPU
- 16_SDFT_GPU/187_PW_SDFT_MALL_BPCG_GPU
- integrate/tools
- toolchain
- scripts
- patches
- stage4
- tools
- SIAB
- PyTorchGradient/example_opt_lcao_bash
- SimulatedAnnealing
- backup_old_version
- 1_Source
- Makefiles
- doc
- src_parallel
- src_pw
- src_spillage
- src_tools
- tests_p
- tests_s
- 2_Generate
- 07_N
- 6
- source
- Makefiles
- src_parallel
- src_pw
- src_spillage
- src_tools
- tests_p
- opt_lcao_bash
- stm
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