Introduce vertical bar symbol for fc-calculator str

phono3py/api_phono3py.py

@@ -50,6 +50,8 @@
 from phonopy.interface.fc_calculator import get_fc2
 from phonopy.structure.atoms import PhonopyAtoms
 from phonopy.structure.cells import (
+    Primitive,
+    Supercell,
     get_primitive,
     get_primitive_matrix,
     get_supercell,
@@ -567,7 +569,7 @@ def dynamical_matrix(self):
             return self._interaction.dynamical_matrix
 
     @property
-    def primitive(self):
+    def primitive(self) -> Primitive:
         """Return primitive cell.
 
         Primitive
@@ -586,7 +588,7 @@ def get_primitive(self):
         return self.primitive
 
     @property
-    def unitcell(self):
+    def unitcell(self) -> PhonopyAtoms:
         """Return Unit cell.
 
         PhonopyAtoms
@@ -605,7 +607,7 @@ def get_unitcell(self):
         return self.unitcell
 
     @property
-    def supercell(self):
+    def supercell(self) -> Supercell:
         """Return supercell.
 
         Supercell
@@ -624,7 +626,7 @@ def get_supercell(self):
         return self.supercell
 
     @property
-    def phonon_supercell(self):
+    def phonon_supercell(self) -> Supercell:
         """Return supercell for fc2.
 
         Supercell
@@ -643,7 +645,7 @@ def get_phonon_supercell(self):
         return self.phonon_supercell
 
     @property
-    def phonon_primitive(self):
+    def phonon_primitive(self) -> Primitive:
         """Return primitive cell for fc2.
 
         Primitive
@@ -664,7 +666,7 @@ def get_phonon_primitive(self):
         return self.phonon_primitive
 
     @property
-    def symmetry(self):
+    def symmetry(self) -> Symmetry:
         """Return symmetry of supercell.
 
         Symmetry
@@ -683,7 +685,7 @@ def get_symmetry(self):
         return self.symmetry
 
     @property
-    def primitive_symmetry(self):
+    def primitive_symmetry(self) -> Symmetry:
         """Return symmetry of primitive cell.
 
         Symmetry
@@ -702,7 +704,7 @@ def get_primitive_symmetry(self):
         return self.primitive_symmetry
 
     @property
-    def phonon_supercell_symmetry(self):
+    def phonon_supercell_symmetry(self) -> Symmetry:
         """Return symmetry of supercell for fc2.
 
         Symmetry
@@ -1625,15 +1627,19 @@ def produce_fc3(
         """
         disp_dataset = self._dataset
 
-        if fc_calculator is not None:
+        fc3_calculator, fc3_calculator_options = self._extract_fc2_fc3_calculators(
+            fc_calculator, fc_calculator_options, 3
+        )
+
+        if fc3_calculator is not None:
             disps, forces = get_displacements_and_forces_fc3(disp_dataset)
             fc2, fc3 = get_fc3(
                 self._supercell,
                 self._primitive,
                 disps,
                 forces,
-                fc_calculator=fc_calculator,
-                fc_calculator_options=fc_calculator_options,
+                fc_calculator=fc3_calculator,
+                fc_calculator_options=fc3_calculator_options,
                 is_compact_fc=is_compact_fc,
                 log_level=self._log_level,
             )
@@ -1711,15 +1717,19 @@ def produce_fc2(
         else:
             p2s_map = None
 
-        if fc_calculator is not None:
+        fc2_calculator, fc2_calculator_options = self._extract_fc2_fc3_calculators(
+            fc_calculator, fc_calculator_options, 2
+        )
+
+        if fc2_calculator is not None:
             disps, forces = get_displacements_and_forces(disp_dataset)
             self._fc2 = get_fc2(
                 self._phonon_supercell,
                 self._phonon_primitive,
                 disps,
                 forces,
-                fc_calculator=fc_calculator,
-                fc_calculator_options=fc_calculator_options,
+                fc_calculator=fc2_calculator,
+                fc_calculator_options=fc2_calculator_options,
                 atom_list=p2s_map,
                 log_level=self._log_level,
             )
@@ -2558,3 +2568,38 @@ def _init_dynamical_matrix(self):
                     )
                     print(" But this frequency is forced to be zero.")
                     print("=" * 61)
+
+    def _extract_fc2_fc3_calculators(self, fc_calculator, fc_calculator_options, order):
+        """Extract fc_calculator and fc_calculator_options for fc2 and fc3.
+
+        fc_calculator : str
+            FC calculator. "|" separates fc2 and fc3. First and last
+            parts separated correspond to fc2 and fc3 calculators, respectively.
+        fc_calculator_options : str
+            FC calculator options. "|" separates fc2 and fc3. First and last
+            parts separated correspond to fc2 and fc3 options, respectively.
+        order : int = 2 or 3
+            2 and 3 indicate fc2 and fc3, respectively.
+
+        """
+        if fc_calculator is not None:
+            if "|" in fc_calculator:
+                _fc_calculator = fc_calculator.split("|")[order - 2]
+                if _fc_calculator == "":
+                    _fc_calculator = None
+            else:
+                _fc_calculator = fc_calculator
+        else:
+            _fc_calculator = None
+
+        if fc_calculator_options is not None:
+            if "|" in fc_calculator_options:
+                _fc_calculator_options = fc_calculator_options.split("|")[order - 2]
+                if _fc_calculator_options == "":
+                    _fc_calculator_options = None
+            else:
+                _fc_calculator_options = fc_calculator_options
+        else:
+            _fc_calculator_options = None
+
+        return _fc_calculator, _fc_calculator_options

phono3py/cui/phono3py_script.py

@@ -1165,7 +1165,7 @@ def main(**argparse_control):
             )
 
     if log_level > 1:
-        show_phono3py_cells(phono3py, settings)
+        show_phono3py_cells(phono3py)
     elif log_level:
         print(
             "Use -v option to watch primitive cell, unit cell, "

phono3py/cui/show_log.py

@@ -89,7 +89,7 @@ def show_general_settings(
             print("  %s" % v)
 
 
-def show_phono3py_cells(phono3py: Phono3py, settings):
+def show_phono3py_cells(phono3py: Phono3py):
     """Show crystal structures."""
     primitive = phono3py.primitive
     supercell = phono3py.supercell
@@ -100,7 +100,7 @@ def show_phono3py_cells(phono3py: Phono3py, settings):
     print_cell(primitive)
     print("-" * 32 + " supercell " + "-" * 33)
     print_cell(supercell, mapping=primitive.s2p_map)
-    if settings.phonon_supercell_matrix is not None:
+    if phono3py.phonon_supercell_matrix is not None:
         print("-" * 19 + " primitive cell for harmonic phonon " + "-" * 20)
         print_cell(phonon_primitive)
         print("-" * 21 + " supercell for harmonic phonon " + "-" * 22)

test/conftest.py

@@ -207,6 +207,91 @@ def si_pbesol_iterha_111():
     return phonopy.load(yaml_filename, log_level=1, produce_fc=False)
 
 
+@pytest.fixture(scope="session")
+def si_pbesol_111_222_fd(request):
+    """Return Phono3py instance of Si 1x1x1.
+
+    * with symmetry
+    * full fc
+    * use alm if available on test side
+
+    """
+    yaml_filename = os.path.join(current_dir, "phono3py_params_Si-111-222.yaml")
+    enable_v2 = request.config.getoption("--v1")
+    return phono3py.load(
+        yaml_filename,
+        store_dense_gp_map=enable_v2,
+        store_dense_svecs=enable_v2,
+        log_level=1,
+    )
+
+
+@pytest.fixture(scope="session")
+def si_pbesol_111_222_alm_fd(request):
+    """Return Phono3py instance of Si 1x1x1.
+
+    * with symmetry
+    * full fc
+    * use alm for fc2 if available on test side
+
+    """
+    pytest.importorskip("alm")
+
+    yaml_filename = os.path.join(current_dir, "phono3py_params_Si-111-222.yaml")
+    enable_v2 = request.config.getoption("--v1")
+    return phono3py.load(
+        yaml_filename,
+        store_dense_gp_map=enable_v2,
+        store_dense_svecs=enable_v2,
+        fc_calculator="alm|",
+        log_level=1,
+    )
+
+
+@pytest.fixture(scope="session")
+def si_pbesol_111_222_alm(request):
+    """Return Phono3py instance of Si 1x1x1.
+
+    * with symmetry
+    * full fc
+    * use alm if available on test side
+
+    """
+    pytest.importorskip("alm")
+
+    yaml_filename = os.path.join(current_dir, "phono3py_params_Si-111-222.yaml")
+    enable_v2 = request.config.getoption("--v1")
+    return phono3py.load(
+        yaml_filename,
+        store_dense_gp_map=enable_v2,
+        store_dense_svecs=enable_v2,
+        fc_calculator="alm",
+        log_level=1,
+    )
+
+
+@pytest.fixture(scope="session")
+def si_pbesol_111_222_fd_alm(request):
+    """Return Phono3py instance of Si 1x1x1.
+
+    * with symmetry
+    * full fc
+    * use alm for fc3 if available on test side
+
+    """
+    pytest.importorskip("alm")
+
+    yaml_filename = os.path.join(current_dir, "phono3py_params_Si-111-222.yaml")
+    enable_v2 = request.config.getoption("--v1")
+    return phono3py.load(
+        yaml_filename,
+        store_dense_gp_map=enable_v2,
+        store_dense_svecs=enable_v2,
+        fc_calculator="|alm",
+        log_level=1,
+    )
+
+
 @pytest.fixture(scope="session")
 def nacl_pbe(request):
     """Return Phono3py instance of NaCl 2x2x2.