Searched refs:forces_fc3 (Results 1 – 3 of 3) sorted by relevance
| /dports/science/py-phono3py/phono3py-1.22.3/example/Si-PBEsol/ |
| H A D | Si.py | 20 forces_fc3 = parse_FORCES_FC3(disp_dataset, filename="FORCES_FC3")
21 phono3py.produce_fc3(forces_fc3,
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| /dports/science/py-phono3py/phono3py-1.22.3/phono3py/ |
| H A D | file_IO.py | 188 forces_fc3=None, argument
201 write_FORCES_FC2(disp_dataset, forces_fc2=forces_fc3, fp=w)
218 if 'forces' in disp2 and forces_fc3 is None:
221 force_set = forces_fc3[file_count]
1415 forces_fc3 = np.loadtxt(filename).reshape((num_disp, -1, 3))
1417 forces_fc3 = np.zeros((num_disp, num_atom, 3),
1425 forces_fc3[i] = forces
1428 forces_fc3 *= unit_conversion_factor
1432 disp1['forces'] = forces_fc3[i]
1437 disp2['forces'] = forces_fc3[i]
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| H A D | api_phono3py.py | 773 def forces(self, forces_fc3): argument
774 forces = np.array(forces_fc3, dtype='double', order='C')
1192 forces_fc3=None, argument
1237 if forces_fc3 is not None:
1238 self.forces = forces_fc3
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