scnc
/
phonopy
mirror of https://github.com/phonopy/phonopy.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Minor update of phono3py API example

This commit is contained in:
Atsushi Togo 2016-04-16 12:02:15 +09:00
parent 745e6cf0ef
commit 1bc34979b0
1 changed files with 14 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

16
example-phono3py/Si/Si.py
View File

@ -7,8 +7,11 @@ from phonopy.units import Bohr, Hartree
from phonopy.harmonic.force_constants import show_drift_force_constants
from anharmonic.phonon3.fc3 import show_drift_fc3
from anharmonic.phonon3 import Phono3py
from anharmonic.file_IO import (write_disp_fc3_yaml, parse_disp_fc3_yaml,
parse_FORCES_FC3, read_fc3_from_hdf5,
from anharmonic.file_IO import (parse_disp_fc3_yaml,
parse_disp_fc2_yaml,
parse_FORCES_FC2,
parse_FORCES_FC3,
read_fc3_from_hdf5,
read_fc2_from_hdf5)
cell = read_vasp("POSCAR-unitcell")
@ -33,6 +36,15 @@ phono3py.produce_fc3(
fc3 = phono3py.get_fc3()
fc2 = phono3py.get_fc2()
# # Create fc2 from disp_fc2.yaml and FORCES_FC2
# disp_dataset2 = parse_disp_fc2_yaml(filename="disp_fc2.yaml")
# forces_fc2 = parse_FORCES_FC2(disp_dataset2, filename="FORCES_FC2")
# phono3py.produce_fc2(
# forces_fc2,
# displacement_dataset=disp_dataset2,
# is_translational_symmetry=True,
# is_permutation_symmetry=True)
# # Read fc3 and fc2 from c3.hdf5 and fc2.hdf5
# fc3 = read_fc3_from_hdf5(filename="fc3.hdf5")
# fc2 = read_fc2_from_hdf5(filename="fc2.hdf5")