Add a figure for document

phono3py/cui/create_supercells.py

@@ -128,3 +128,5 @@ def create_phono3py_supercells(unitcell,
 
         if log_level:
             print("Number of displacements for special fc2: %d" % num_disps)
+
+    return phono3py

phono3py/phonon3/__init__.py

@@ -8,6 +8,7 @@ from phonopy.harmonic.force_constants import (get_fc2, set_permutation_symmetry,
 from phonopy.harmonic.displacement import get_least_displacements
 from phonopy.harmonic.displacement import direction_to_displacement as \
      direction_to_displacement_fc2
+from phono3py.version import __version__
 from phono3py.phonon3.imag_self_energy import (get_imag_self_energy,
                                                write_imag_self_energy,
                                                get_linewidth,
@@ -105,6 +106,7 @@ class Phono3py(object):
         # Other variables
         self._fc2 = None
         self._fc3 = None
+        self._nac_params = None
 
         # Setup interaction
         self._interaction = None
@@ -129,6 +131,7 @@ class Phono3py(object):
                              constant_averaged_interaction=None,
                              frequency_scale_factor=None,
                              unit_conversion=None):
+        self._nac_params = nac_params
         self._interaction = Interaction(
             self._supercell,
             self._primitive,
@@ -147,7 +150,7 @@ class Phono3py(object):
             self._fc2,
             self._phonon_supercell,
             self._phonon_primitive,
-            nac_params=nac_params,
+            nac_params=self._nac_params,
             frequency_scale_factor=frequency_scale_factor)
         self._interaction.set_nac_q_direction(nac_q_direction=nac_q_direction)
 
@@ -294,6 +297,9 @@ class Phono3py(object):
                 self._fc3,
                 translational_symmetry_type=translational_symmetry_type)
 
+    def get_version(self):
+        return __version__
+
     def get_interaction_strength(self):
         return self._interaction
 
@@ -309,6 +315,9 @@ class Phono3py(object):
     def set_fc3(self, fc3):
         self._fc3 = fc3
 
+    def get_nac_params(self):
+        return self._nac_params
+
     def get_primitive(self):
         return self._primitive
 
@@ -334,6 +343,12 @@ class Phono3py(object):
     def get_phonon_supercell_symmetry(self):
         return self._phonon_supercell_symmetry
 
+    def get_supercell_matrix(self):
+        return self._supercell_matrix
+
+    def get_primitive_matrix(self):
+        return self._primitive_matrix
+
     def set_displacement_dataset(self, dataset):
         self._displacement_dataset = dataset
 

scripts/phono3py

@@ -57,6 +57,21 @@ from phono3py.cui.triplets_info import write_grid_points, show_num_triplets
 from phono3py.cui.translate_settings import get_phono3py_configurations
 from phono3py.cui.create_supercells import create_phono3py_supercells
 from phono3py.cui.create_force_constants import create_phono3py_force_constants
+from phono3py.cui.phono3py_yaml import Phono3pyYaml
+
+def finalize_phono3py(log_level,
+                      phonop3y_conf,
+                      phono3py,
+                      interface_mode,
+                      filename="phono3py.yaml"):
+    if log_level > 0:
+        ph3py_yaml = Phono3pyYaml(configuration=phono3py_conf.get_configures(),
+                                  calculator=interface_mode)
+        ph3py_yaml.set_phonon_info(phono3py)
+        with open(filename, 'w') as w:
+            w.write(str(ph3py_yaml))
+        print_end()
+    sys.exit(0)
 
 phono3py_version = __version__
 
@@ -208,12 +223,14 @@ if options.force_sets_mode:
 # Parse settings #
 ##################
 if len(args) > 0:
-    settings = Phono3pyConfParser(filename=args[0],
-                                  options=options,
-                                  option_list=option_list).get_settings()
+    phono3py_conf = Phono3pyConfParser(filename=args[0],
+                                       options=options,
+                                       option_list=option_list)
+    settings = phono3py_conf.get_settings()
 else:
-    settings = Phono3pyConfParser(options=options,
-                                  option_list=option_list).get_settings()
+    phono3py_conf = Phono3pyConfParser(options=options,
+                                       option_list=option_list)
+    settings = phono3py_conf.get_settings()
     
 #############
 # Run modes #
@@ -295,22 +312,26 @@ symprec = options.symprec
 # Create supercells with displacements and exit #
 #################################################
 if settings.get_create_displacements():
-    create_phono3py_supercells(unitcell,
-                               supercell_matrix,
-                               phonon_supercell_matrix,
-                               settings.get_displacement_distance(),
-                               settings.get_is_plusminus_displacement(),
-                               settings.get_is_diagonal_displacement(),
-                               settings.get_cutoff_pair_distance(),
-                               write_supercells_with_displacements,
-                               optional_structure_file_information,
-                               symprec,
-                               output_filename=output_filename,
-                               interface_mode=interface_mode,
-                               log_level=log_level)
-    if log_level:
-        print_end()
-    sys.exit(0)
+    phono3py = create_phono3py_supercells(
+        unitcell,
+        supercell_matrix,
+        phonon_supercell_matrix,
+        settings.get_displacement_distance(),
+        settings.get_is_plusminus_displacement(),
+        settings.get_is_diagonal_displacement(),
+        settings.get_cutoff_pair_distance(),
+        write_supercells_with_displacements,
+        optional_structure_file_information,
+        symprec,
+        output_filename=output_filename,
+        interface_mode=interface_mode,
+        log_level=log_level)
+    
+    finalize_phono3py(log_level,
+                      phono3py_conf,
+                      phono3py,
+                      interface_mode,
+                      filename="phono3py_disp.yaml")
 
 #################################################
 # Change unit of lattice parameters to Angstrom #
@@ -663,5 +684,4 @@ else:
         print("*" * 15 + " None of ph-ph interaction was calculated. " +
               "*" * 16)
 
-if log_level:
-    print_end()
+finalize_phono3py(log_level, phono3py_conf, phono3py, interface_mode)