def cal_ABACUS(T1, T2, i_dis):
folder = pathlib.Path(utils.folder_name(T1, T2, i_dis)).resolve()
folder.mkdir(parents=True, exist_ok=False)
with open(folder / "INPUT", "w") as file:
info = utils.read_info()
input_dict = read_stru.get_input_dict()
input_dict["ntype"] = 1 if T1 == T2 else 2
input_dict["exx_hybrid_type"] = 'opt_orb'
input_dict["nbands"] = (read_stru.get_nw()[T1] if abs(i_dis) < 1E-10
else read_stru.get_nw()[T1] +
read_stru.get_nw()[T2])
input_dict["nspin"] = 1
input_dict["gamma_only"] = 1
input_dict["pseudo_dir"] = os.path.abspath(
input_dict.get("pseudo_dir", r"./"))
input_dict["exx_opt_orb_lmax"] = len(info["Nu"]) - 1
read_stru.print_input(file, input_dict)
with open(folder / "STRU", "w") as file:
Ts = (T1, ) if T1 == T2 else (T1, T2)
file.write("ATOMIC_SPECIES\n")
pseudo_path = read_stru.get_pseudo_path()
for T in Ts:
file.write(f"{T} 1 {pseudo_path[T]}\n")
file.write("\nNUMERICAL_ORBITAL\n")
lcao_path = read_stru.get_lcao_path()
for T in Ts:
file.write(f"{lcao_path[T]}\n")
file.write(
textwrap.dedent(f"""
LATTICE_CONSTANT
1\n
LATTICE_VECTORS
30 0 0
0 30 0
0 0 30\n
ATOMIC_POSITIONS
Cartesian
"""))
if T1 == T2:
if abs(i_dis) < 1E-10:
file.write(
textwrap.dedent(f"""
{T1}
0
1
0 0 0 0 0 0
"""))
else:
file.write(
textwrap.dedent(f"""
{T1}
0
2
0 0 0 0 0 0
{i_dis} 0 0 0 0 0
"""))
else:
file.write(
textwrap.dedent(f"""
{T1}
0
1
0 0 0 0 0 0\n
{T2}
0
1
{i_dis} 0 0 0 0 0
"""))
with open(folder / "KPT", "w") as file:
file.write(
textwrap.dedent(f"""\
K_POINTS
0
Gamma
1 1 1 0 0 0
"""))
info = utils.read_info()
if utils.sub == "qsub":
with open(folder / "sub.sh", "w") as file:
file.write(
textwrap.dedent(f"""\
#!/bin/bash
#PBS -q gold5120
#PBS -l nodes=1:ppn=1
#PBS -l walltime=1:00:00
#PBS -o job.log
#PBS -e job.err
ulimit -s unlimited
cd $PBS_O_WORKDIR
EXEC={info["ABACUS"]}
mpirun -n 1 -env OMP_NUM_THREADS=1 $EXEC
"""))
elif utils.sub == "bsub":
with open(folder / "sub.sh", "w") as file:
file.write(
textwrap.dedent(f"""\
#!/bin/sh
#BSUB -q renxg
#BSUB -o job.log -e job.err
#BSUB -n 1
EXEC={info["ABACUS"]}
mpirun -n 1 -env OMP_NUM_THREADS=1 $EXEC
"""))
os.chdir(folder)
if utils.sub == "qsub":
os.system("qsub sub.sh")
elif utils.sub == "bsub":
os.system("bsub < sub.sh")
elif utils.sub == "tianh2":
os.system(f'yhrun -n 1 -c 1 {info["ABACUS"]} >Log.txt')
os.chdir("../")
def cal():
pathlib.Path(utils.folder_exx).mkdir(parents=True, exist_ok=False)
os.system(f"cp INPUT {utils.folder_exx}/")
os.system(f"cp KPT {utils.folder_exx}/")
with open(f"{utils.folder_exx}/INPUT", "w") as file:
input_dict = read_stru.get_input_dict()
input_dict["pseudo_dir"] = os.path.abspath(
input_dict.get("pseudo_dir", r"./"))
read_stru.print_input(file, input_dict, 1)
with open("STRU", "r") as file:
strus = re.compile("LATTICE_CONSTANT").split(file.read())
with open(f"{utils.folder_exx}/STRU", "w") as file:
Ts = read_stru.get_T()
file.write("ATOMIC_SPECIES\n")
pseudo_path = read_stru.get_pseudo_path()
for T in Ts:
file.write(f"{T} 12 {pseudo_path[T]}\n")
file.write("\nNUMERICAL_ORBITAL\n")
lcao_path = read_stru.get_lcao_path()
for T in Ts:
file.write(f"{lcao_path[T]}\n")
file.write("\nABFS_ORBITAL\n")
for T in read_stru.get_T():
file.write(f"../{utils.folder_opt}/orb_{T}.dat\n")
file.write("\nLATTICE_CONSTANT")
file.write(strus[1])
info = utils.read_info()
if utils.sub == "qsub":
with open(f"{utils.folder_exx}/sub.sh", "w") as file:
file.write(
textwrap.dedent(f"""\
#!/bin/bash
#PBS -q gold5120
#PBS -l nodes=2:ppn=28
#PBS -l walltime=99:99:99
#PBS -o job.log
#PBS -e job.err
ulimit -s unlimited
cd $PBS_O_WORKDIR
EXEC={info["ABACUS"]}
mpirun -n 2 -env OMP_NUM_THREADS=28 $EXEC
"""))
elif utils.sub == "bsub":
with open(f"{utils.folder_exx}/sub.sh", "w") as file:
file.write(
textwrap.dedent(f"""\
#!/bin/sh
#BSUB -q renxg
#BSUB -o job.log -e job.err
#BSUB -n 6
mpirun -n 2 -env OMP_NUM_THREADS=28 {info['ABACUS']}
"""))
os.chdir(utils.folder_exx)
if utils.sub == "qsub":
os.system("qsub sub.sh")
elif utils.sub == "bsub":
os.system(f"bsub < sub.sh")
elif utils.sub == "tianhe2":
os.system(
f'yhrun -N 1 -n 1 -c 24 -t 1440 {info["ABACUS"]} >Log.txt 2>&1 &')
else:
raise ValueError("utils.sub")
os.chdir("../")