Name		Name	Last commit message	Last commit date
Latest commit History 2 Commits
CP2K2HamGNN.py		CP2K2HamGNN.py
LICENSE		LICENSE
README.md		README.md
Si_bulk8.inp		Si_bulk8.inp
atom_distance.py		atom_distance.py
do_calc.sh		do_calc.sh
get_overlap.sh		get_overlap.sh
inp2poscar.py		inp2poscar.py
make_random_structures.py		make_random_structures.py
matrix_add.c		matrix_add.c
overlap_add.c		overlap_add.c
read_last_KS_matrix_yuanbao.c		read_last_KS_matrix_yuanbao.c
real_H.sh		real_H.sh
real_S.sh		real_S.sh
replace_negative_zeros.sh		replace_negative_zeros.sh
timer.sh		timer.sh
total_energy.py		total_energy.py
total_energy.sh		total_energy.sh