| /dports/science/py-phonopy/phonopy-2.11.0/phonopy/cui/ |
| H A D | create_force_sets.py | 103 force_sets = []
105 force_sets = get_force_sets_wien2k(
115 force_sets = get_force_sets(interface_mode,
122 if force_sets:
124 force_sets = _subtract_residual_forces(force_sets)
126 for forces, disp in zip(force_sets, disp_dataset['first_atoms']):
130 force_sets, dtype='double', order='C')
165 def _subtract_residual_forces(force_sets): argument
166 for i in range(1, len(force_sets)):
167 force_sets[i] -= force_sets[0]
[all …]
|
| /dports/science/phonopy/phonopy-2.11.0/phonopy/cui/ |
| H A D | create_force_sets.py | 103 force_sets = []
105 force_sets = get_force_sets_wien2k(
115 force_sets = get_force_sets(interface_mode,
122 if force_sets:
124 force_sets = _subtract_residual_forces(force_sets)
126 for forces, disp in zip(force_sets, disp_dataset['first_atoms']):
130 force_sets, dtype='double', order='C')
165 def _subtract_residual_forces(force_sets): argument
166 for i in range(1, len(force_sets)):
167 force_sets[i] -= force_sets[0]
[all …]
|
| /dports/science/py-phonopy/phonopy-2.11.0/example/Si-QHA/ |
| H A D | Si.py | 16 force_sets = parse_FORCE_SETS(filename=force_sets_filename)
17 phonon.set_displacement_dataset(force_sets)
|
| /dports/science/phonopy/phonopy-2.11.0/example/Si-QHA/ |
| H A D | Si.py | 16 force_sets = parse_FORCE_SETS(filename=force_sets_filename)
17 phonon.set_displacement_dataset(force_sets)
|
| /dports/science/py-phonopy/phonopy-2.11.0/phonopy/interface/ |
| H A D | dftbp.py | 47 force_sets = []
58 force_sets.append(np.array(dftbp_forces) - drift_force)
63 return force_sets
|
| H A D | turbomole.py | 47 force_sets = []
75 force_sets.append(np.array(turbomole_forces) - drift_force)
80 return force_sets
|
| H A D | aims.py | 216 force_sets = []
225 force_sets.append(np.array(forces) - drift_force)
230 return force_sets
|
| H A D | cp2k.py | 49 force_sets = []
61 force_sets.append(np.array(forces) - drift_force)
63 return force_sets
|
| H A D | castep.py | 84 force_sets = []
96 force_sets.append(np.array(castep_forces) - drift_force)
101 return force_sets
|
| H A D | siesta.py | 48 force_sets = []
61 force_sets.append(np.array(siesta_forces) - drift_force)
66 return force_sets
|
| /dports/science/phonopy/phonopy-2.11.0/phonopy/interface/ |
| H A D | dftbp.py | 47 force_sets = []
58 force_sets.append(np.array(dftbp_forces) - drift_force)
63 return force_sets
|
| H A D | aims.py | 216 force_sets = []
225 force_sets.append(np.array(forces) - drift_force)
230 return force_sets
|
| H A D | turbomole.py | 47 force_sets = []
75 force_sets.append(np.array(turbomole_forces) - drift_force)
80 return force_sets
|
| H A D | cp2k.py | 49 force_sets = []
61 force_sets.append(np.array(forces) - drift_force)
63 return force_sets
|
| /dports/science/py-abipy/abipy-0.9.0/abipy/dfpt/ |
| H A D | converters.py | 173 force_constants=None, force_sets=None, born=None, argument
242 if force_sets is None and force_constants is None:
251 force_sets = None
253 if isinstance(force_sets, str):
254 force_sets = parse_FORCE_SETS(filename=force_sets)
290 phonon.dataset = force_sets
|
| /dports/science/py-phonopy/phonopy-2.11.0/example/Si-gruneisen/ |
| H A D | Si-gruneisen.py | 23 force_sets = parse_FORCE_SETS(filename="%s/FORCE_SETS" % vol) variable
24 phonon.set_displacement_dataset(force_sets)
|
| /dports/science/phonopy/phonopy-2.11.0/example/Si-gruneisen/ |
| H A D | Si-gruneisen.py | 23 force_sets = parse_FORCE_SETS(filename="%s/FORCE_SETS" % vol) variable
24 phonon.set_displacement_dataset(force_sets)
|
| /dports/science/py-phonopy/phonopy-2.11.0/test/phonon/ |
| H A D | test_qpoints.py | 27 force_sets = parse_FORCE_SETS(filename=filename)
28 phonon.dataset = force_sets
|
| H A D | test_tetrahedron_mesh.py | 73 force_sets = parse_FORCE_SETS(
75 phonon.dataset = force_sets
|
| /dports/science/phonopy/phonopy-2.11.0/test/phonon/ |
| H A D | test_qpoints.py | 27 force_sets = parse_FORCE_SETS(filename=filename)
28 phonon.dataset = force_sets
|
| H A D | test_tetrahedron_mesh.py | 73 force_sets = parse_FORCE_SETS(
75 phonon.dataset = force_sets
|
| /dports/science/py-phono3py/phono3py-1.22.3/example/Si-PBEsol/ |
| H A D | Si.py | 104 force_sets = parse_FORCES_FC3(disp_dataset, filename="FORCES_FC3")
105 write_FORCES_FC3(disp_dataset, force_sets, filename="FORCES_FC3_new")
|
| /dports/science/py-phono3py/phono3py-1.22.3/phono3py/cui/ |
| H A D | phono3py_script.py | 346 force_sets = []
348 force_sets = get_force_sets(interface_mode,
363 for fs in force_sets:
370 if force_sets:
371 write_FORCES_FC3(disp_dataset, force_sets, filename="FORCES_FC3")
405 force_sets = get_force_sets(interface_mode,
420 for fs in force_sets:
427 if force_sets:
429 forces_fc2=force_sets,
|
| /dports/science/py-phonopy/phonopy-2.11.0/example/NaCl/ |
| H A D | NaCl.py | 40 force_sets = parse_FORCE_SETS() variable
41 phonon.dataset = force_sets
|
| /dports/science/phonopy/phonopy-2.11.0/example/NaCl/ |
| H A D | NaCl.py | 40 force_sets = parse_FORCE_SETS() variable
41 phonon.dataset = force_sets
|