def cal_total_DOS(self):
"""
Calculate the total DOS and return as a DOS instance.
"""
total_DOS = [ ]
for entry in self.DOS:
total_DOS.append([entry[0], sum(entry[1:])])
return DOS(total_DOS)
def cal_spin_polarized_DOS(self):
"""
Calculate the total spin up and spin down DOS separately
and return them as a tuple of two DOS instances.
"""
spin_polarized_DOS = [ ]
for entry in self.DOS:
spin_polarized_DOS.append([entry[0], sum(entry[1::2]), sum(entry[2::2])])
return DOS(spin_polarized_DOS)
def subtract_DOS(self, other):
"""
subtract other's DOS from the DOS that must have the same data structure and format.
"""
assert isinstance(other, self.__class__), "Cannot combine the two DOS files of different formats"
if len(self.DOS) != len(other.DOS) or len(self.DOS[0]) != len(other.DOS[0]):
print("Cannot combine <--- The two DOS files have different data structures.")
subtracted_DOS = [ ]
for i, j in zip(self.DOS, other.DOS):
subtracted_DOS.append([i[0]] + list([m - n for m, n in zip(i[1:], j[1:])]))
return DOS(subtracted_DOS)
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")
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")
(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")
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"])