def test():
"""This is a testing"""
dos1 = DOS(read_DOS_file("DOS123"))
dos2 = DOS(read_DOS_file("DOS052"))
print("total_dos_cal_test ---> write into total_dos_cal_test")
dos1.cal_total_DOS().write("total_dos_cal_test")
print(
"spoin_polarized_DOS_cal_test --> write into cal_spin_polarized_dos_test"
)
dos1.cal_spin_polarized_DOS().write("cal_spin_polarized_dos_test")
print("dos_combination_test --> write into dos_combination_test")
(dos1 + dos2).write("dos_combination_test_test")
print("dos_subtraction_test --> write into dos_subtraction_test")
(dos1 - dos2).write("dos_subtraction_test")
print(
"fermi_energy_correction_test (suppose Ef=100) --> write into fermi_energy_correction_test"
)
dos1.reset_fermi_energy("100")
dos1.write("fermi_energy_correction_test")
def test():
"""This is a testing"""
import sys
from Process_Partial_Dos import DOS
from Read_File import read_DOS_file, parse_setting_file
dos1 = DOS(read_DOS_file("DOS123"))
dos2 = DOS(read_DOS_file("DOS052"))
print("total_dos_cal_test ---> write into total_dos_cal_test")
dos1.cal_total_DOS().write("total_dos_cal_test")
print("spoin_polarized_DOS_cal_test --> write into cal_spin_polarized_dos_test")
dos1.cal_spin_polarized_DOS().write("cal_spin_polarized_dos_test")
print("dos_combination_test --> write into dos_combination_test")
(dos1 + dos2).write("dos_combination_test_test")
print("dos_subtraction_test --> write into dos_subtraction_test")
(dos1 - dos2).write("dos_subtraction_test")
print("fermi_energy_correction_test (suppose Ef=100) --> write into fermi_energy_correction_test")
dos1.reset_fermi_energy("100")
dos1.write("fermi_energy_correction_test")
(dos1 - dos2).write("dos_subtraction_test")
print(
"fermi_energy_correction_test (suppose Ef=100) --> write into fermi_energy_correction_test"
)
dos1.reset_fermi_energy("100")
dos1.write("fermi_energy_correction_test")
if __name__ == '__main__':
# test()
for setting in parse_setting_file(sys.argv[1]):
dos = DOS(read_DOS_file(setting["dos_filenames"][0]))
if "c" in setting["operation"]:
for file_name in setting["dos_filenames"][1:]:
dos = dos + DOS(read_DOS_file(file_name))
elif setting["operation"] == "sub":
for file_name in setting["dos_filenames"][1:]:
dos = dos - DOS(read_DOS_file(file_name))
if "t" in setting["sum_dos"]:
if setting["ispin"] == '2':
dos = dos.cal_spin_polarized_DOS()
if setting["ispin"] == '1':
dos = dos.cal_total_DOS()
dos.reset_fermi_energy(setting["fermi_energy"])
print("***Dos manipulations specified by the above setting are done.")
dos.write(setting["file_name"])