curses.endwin()
# SUB OPT 8 : # Frequency range
if x2 == ord('8'):
frequency_limits = np.array([float(Fraction(s)) for s in
get_param(screen, "Insert frequency range (min, max)").split(',')])
print(frequency_limits)
calculation.set_frequency_limits(frequency_limits)
curses.endwin()
curses.endwin()
# Testing
if __name__ == 'test_gui.py':
import dynaphopy as controller
import dynaphopy.functions.iofunctions as reading
# Get data from input file
input_parameters = reading.read_parameters_from_input_file(sys.argv[1])
structure = reading.read_from_file_structure_outcar(input_parameters['structure_file_name'])
structure.set_force_set( file_IO.parse_FORCE_SETS(filename=input_parameters['force_constants_file_name']))
structure.set_primitive_matrix(input_parameters['primitive_matrix'])
structure.set_supercell_phonon(input_parameters['supercell_matrix'])
trajectory_file_name = sys.argv[2]
trajectory = reading.read_from_file_trajectory(trajectory_file_name,structure,last_steps=5000)
calculation = controller.Quasiparticle(trajectory)
calculation.set_band_ranges(input_parameters['bands'])
curses.endwin()
if x2 == ord('3'):
calculation.set_number_of_mem_coefficients(
int(get_param(screen, "Insert number of coefficients")))
curses.endwin()
curses.endwin()
#Just for testing
if __name__ == 'test_gui.py':
import dynaphopy.classes.controller as controller
import dynaphopy.functions.iofunctions as reading
#Get data from input file
input_parameters = reading.read_parameters_from_input_file(sys.argv[1])
structure = reading.read_from_file_structure_outcar(input_parameters['structure_file_name'])
structure.set_force_set( file_IO.parse_FORCE_SETS(filename=input_parameters['force_constants_file_name']))
structure.set_primitive_matrix(input_parameters['primitive_matrix'])
structure.set_super_cell_phonon(input_parameters['super_cell_matrix'])
trajectory_file_name = sys.argv[2]
trajectory = reading.read_from_file_trajectory(trajectory_file_name,structure,last_steps=5000)
calculation = controller.Calculation(trajectory)
calculation.set_band_ranges(input_parameters['bands'])
# 3. Set super cell phonon, this matrix denotes the super cell used in PHONOPY for creating
# the finite displacements
structure.set_super_cell_phonon([[4, 0, 0],
[0, 4, 0],
[0, 0, 4]])
################################### TRAJECTORY FILES ##########################################
# 4. Set the location of OUTCAR file containing the Molecular Dynamics trajectory
trajectory = reading.read_from_file_trajectory('/home/abel/VASP/Si-dynamic_300/RUN1/OUTCAR',structure)
calculation = controller.Calculation(trajectory)
############################## DEFINE CALCULATION REQUESTS #####################################
# All this options are totally optional and independent, just comment or uncomment the desired ones
# Other option not yet shown in this example script may be available (take a look at controller,py)
# The requests will be satisfied by request order
# Python scripting features may be used for more complex requests
# 5a. Set wave vector into which is going to be projected the velocity (default: gamma point)
calculation.set_reduced_q_vector([0.5, 0.0, 0.0]) # X Point
# 5b. Define range of frequency to analyze (default: 0-20THz)