def main():
# command-line options
parser = optparse.OptionParser()
parser.add_option("-f", "--file", dest="tran_info_file", help="name of the *_tran_info.dat file")
parser.add_option(
"-p", "--print", dest="output_deviations", action="store_true", help="prints the deviations in a file"
)
options, remainder = parser.parse_args()
# if the program is called without options it prints the help menu
if len(sys.argv[1:]) == 0:
parser.print_help()
sys.exit(0)
# Printing some information with date and time
print header
print " program visualize_defect_influence.py"
print " program started on %s at %s" % (
time.strftime("%A, %d %B %Y", time.localtime()),
time.strftime("%H:%M:%S", time.localtime()),
)
print ""
# making sure the user properly tuned the constraints function
print " Did you modify the 'constraints.py' module"
print " to fit your system ?"
constraints_modified = "dummy"
while constraints_modified not in ["yes", "no"]:
constraints_modified = str(raw_input("\n -> type 'yes' or 'no' : "))
if constraints_modified == "no":
print ""
sys.exit(1)
print ""
# loading the data in the *_tran_info.dat file
(
wf_total,
wf_per_pl,
cells_per_pl,
cond_dir,
second_dir,
wannier_functions,
atom_number,
atomic_coordinates,
) = read_tran_info(options.tran_info_file)
# calling the program's main routine
main_routine(
wf_total,
wf_per_pl,
cells_per_pl,
cond_dir,
wannier_functions,
atom_number,
atomic_coordinates,
options.output_deviations,
)
print ""
return
def main():
# command-line options
parser = optparse.OptionParser()
parser.add_option('-f', '--file',
dest="tran_info_file",
help="name of the *_tran_info.dat file")
parser.add_option('-m', '--matrix',
dest="hamiltonian_matrix",
help="name of the Hamiltonian matrix (*_htC.dat)")
options, remainder = parser.parse_args()
# if the program is called without options it prints the help menu
if len(sys.argv[1:])==0:
parser.print_help()
sys.exit(0)
# Printing some information with date and time
print header
print " program compactify_conductor.py"
print " program started on %s at %s" %(time.strftime("%A, %d %B %Y",time.localtime()),
time.strftime("%H:%M:%S",time.localtime()))
print ""
# loading the data in the *_tran_info.dat file
(wf_total,
wf_per_pl,
cells_per_pl,
cond_dir,
second_dir,
wannier_functions,
atom_number,
atomic_coordinates) = read_tran_info(options.tran_info_file)
# loading the Hamiltonian matrix
hamiltonian_matrix = read_htC(options.hamiltonian_matrix)
# calling the program's main routine
t_start = time.time()
main_routine(wf_total,
wf_per_pl,
cells_per_pl,
cond_dir,
second_dir,
wannier_functions,
atom_number,
atomic_coordinates,
hamiltonian_matrix)
t_stop = time.time()
# printing some timing informations
print ""
elapsed_time = t_stop - t_start
if elapsed_time < 1.0:
print " Execution time : %6.2f ms" %(elapsed_time*1000)
else:
print " Execution time : %6.2f s " %(elapsed_time)
print ""
return
def main():
# command-line options
parser = optparse.OptionParser()
parser.add_option('-f', '--file',
dest="tran_info_file",
help="name of the *_tran_info.dat file")
parser.add_option('-m', '--matrix',
dest="hamiltonian_matrix",
help="name of the Hamiltonian matrix (*_htC.dat)")
parser.add_option('-p', '--positions',
dest="atomic_positions",
action="store_true",
help="whether of not the atomic positions are\n"+
"also printed")
parser.add_option('-a', '--all',
dest="all_permutations",
action="store_true",
help="if activated, the program prints all the\n"+
"hamiltonian matrices resulting from all\n"+
"possible cutting schemes")
options, remainder = parser.parse_args()
# if the program is called without options it prints the help menu
if len(sys.argv[1:])==0:
parser.print_help()
sys.exit(0)
# Printing some information with date and time
print header
print " program cut_conductor.py"
print " program started on %s at %s" %(time.strftime("%A, %d %B %Y",time.localtime()),
time.strftime("%H:%M:%S",time.localtime()))
print ""
# loading the data in the *_tran_info.dat file
(wf_total,
wf_per_pl,
cells_per_pl,
cond_dir,
second_dir,
wannier_functions,
atom_number,
atomic_coordinates_unsorted) = read_tran_info(options.tran_info_file)
# loading the Hamiltonian matrix
hamiltonian_matrix = read_htC(options.hamiltonian_matrix)
# sort the atomic coordinates in the direction of conduction
atomic_coordinates = sort_positions(atomic_coordinates_unsorted,cond_dir)
# calling the program's main routine
t_start = time.time()
main_routine(wf_total,
wf_per_pl,
cells_per_pl,
cond_dir,
wannier_functions,
atom_number,
atomic_coordinates,
hamiltonian_matrix,
options.atomic_positions,
options.all_permutations)
t_stop = time.time()
# printing some timing informations
print ""
elapsed_time = t_stop - t_start
if elapsed_time < 1.0:
print " Execution time : %6.2f ms" %(elapsed_time*1000)
else:
print " Execution time : %6.2f s " %(elapsed_time)
print ""
return
def main():
# command-line options
parser = optparse.OptionParser()
parser.add_option('-f', '--file',
dest="tran_info_file",
help="name of the *_tran_info.dat file")
parser.add_option('-m', '--matrix',
dest="hamiltonian_matrix",
help="name of the Hamiltonian matrix (*_htC.dat)")
parser.add_option('-a', '--angle',
dest="angle",
type="float",
default=0.0,
help="angle of rotation in radian")
parser.add_option('-d', '--delta',
dest="delta",
type="float",
default=0.15,
help="distance threshold for WF grouping.\n"+
"use the same value as the one in the\n"+
"Wannier90 master input file")
options, remainder = parser.parse_args()
# if the program is called without options it prints the help menu
if len(sys.argv[1:])==0:
parser.print_help()
sys.exit(0)
# Printing some information with date and time
print header
print " program rotate_conductor.py"
print " program started on %s at %s" %(time.strftime("%A, %d %B %Y",time.localtime()),
time.strftime("%H:%M:%S",time.localtime()))
print ""
# loading the data in the *_tran_info.dat file
(wf_total,
wf_per_pl,
cells_per_pl,
cond_dir,
second_dir,
wannier_functions,
atom_number,
atomic_coordinates) = read_tran_info(options.tran_info_file)
# loading the Hamiltonian matrix
hamiltonian_matrix = read_htC(options.hamiltonian_matrix)
# calling the program's main routine
t_start = time.time()
main_routine(wf_total,
wf_per_pl,
cells_per_pl,
cond_dir,
second_dir,
wannier_functions,
atom_number,
atomic_coordinates,
hamiltonian_matrix,
options.angle,
options.delta)
t_stop = time.time()
# printing some timing informations
print ""
elapsed_time = t_stop - t_start
if elapsed_time < 1.0:
print " Execution time : %6.2f ms" %(elapsed_time*1000)
else:
print " Execution time : %6.2f s " %(elapsed_time)
print ""
return
