Refactor conductivity

phono3py/api_phono3py.py

@@ -2248,7 +2248,7 @@ def run_thermal_conductivity(
         is_kappa_star: bool = True,
         gv_delta_q: float | None = None,  # for group velocity
         is_full_pp: bool = False,
-        pinv_cutoff: float = 1.0e-8,  # for pseudo-inversion of collision matrix
+        pinv_cutoff: float | None = None,  # for pseudo-inversion of collision matrix
         pinv_method: int = 0,  # for pseudo-inversion of collision matrix
         pinv_solver: int = 0,  # solver of pseudo-inversion of collision matrix
         write_gamma: bool = False,
@@ -2320,7 +2320,7 @@ def run_thermal_conductivity(
             improve of efficiency is expected.
             With smearing method, even if this is set False, full elements
             are computed unless `sigma_cutoff` is specified.
-        pinv_cutoff : float, optional, default is 1.0e-8
+        pinv_cutoff : float, optional, default is None (usually 1.0e-8)
             Direct solution only (`is_LBTE=True`). This is used as a criterion
             to judge the eigenvalues are considered as zero or not in
             pseudo-inversion of collision matrix. See also `pinv_method`.

phono3py/conductivity/__init__.py

@@ -6,7 +6,6 @@
         register_variant,
         VariantBuildContext,
         GridPointAggregates,
-        GridPointInput,
         VelocityResult,
         HeatCapacityResult,
         ScatteringResult,
@@ -20,7 +19,6 @@
 from phono3py.conductivity.factory import register_variant
 from phono3py.conductivity.grid_point_data import (
     GridPointAggregates,
-    GridPointInput,
     HeatCapacityResult,
     ScatteringResult,
     VelocityResult,
@@ -35,7 +33,6 @@
     "register_variant",
     "VariantBuildContext",
     "GridPointAggregates",
-    "GridPointInput",
     "VelocityResult",
     "HeatCapacityResult",
     "ScatteringResult",

phono3py/conductivity/build_components.py

@@ -417,10 +417,10 @@ def _resolve_rta_grid_points(
         return np.array(grid_points, dtype="int64"), ir_gps_bzg, gp_weights
 
     if not is_kappa_star:
-        all_gps = np.array(bz_grid.grg2bzg, dtype="int64")
+        all_gps = bz_grid.grg2bzg
         return all_gps, all_gps, np.ones(len(all_gps), dtype="int64")
 
-    return ir_gps_bzg, ir_gps_bzg, np.array(ir_weights, dtype="int64")
+    return ir_gps_bzg, ir_gps_bzg, ir_weights
 
 
 def build_rta_base_components(

phono3py/conductivity/factory.py

@@ -143,7 +143,7 @@ def _rta_factory(
         cv_provider = (
             make_cv_provider(ctx)
             if make_cv_provider is not None
-            else ModeHeatCapacityProvider(interaction)
+            else ModeHeatCapacityProvider(interaction, base.context.temperatures)
         )
         accumulator = make_rta_accumulator(ctx)
 
@@ -189,7 +189,7 @@ def _lbte_factory(
             cv_provider = (
                 make_cv_provider(ctx)
                 if make_cv_provider is not None
-                else ModeHeatCapacityProvider(interaction)
+                else ModeHeatCapacityProvider(interaction, base.context.temperatures)
             )
             accumulator = make_lbte_accumulator(ctx)
 
@@ -371,11 +371,13 @@ def _make_rta_calculator(
         interaction,
         point_operations=base.point_ops,
         rotations_cartesian=base.rot_cart,
+        grid_points=base.context.grid_points,
+        grid_weights=base.context.grid_weights,
         is_kappa_star=config.is_kappa_star,
         gv_delta_q=config.gv_delta_q,
         log_level=config.log_level,
     )
-    cv_provider = ModeHeatCapacityProvider(interaction)
+    cv_provider = ModeHeatCapacityProvider(interaction, base.context.temperatures)
     accumulator = RTAKappaAccumulator(
         context=base.context,
         conversion_factor=conversion_factor,
@@ -406,11 +408,13 @@ def _make_lbte_calculator(
         interaction,
         point_operations=base.point_ops,
         rotations_cartesian=base.rot_cart,
+        grid_points=base.context.ir_grid_points,
+        grid_weights=base.context.grid_weights,
         is_kappa_star=config.is_kappa_star,
         gv_delta_q=config.gv_delta_q,
         log_level=config.log_level,
     )
-    cv_provider = ModeHeatCapacityProvider(interaction)
+    cv_provider = ModeHeatCapacityProvider(interaction, base.context.temperatures)
     accumulator = LBTEKappaAccumulator(
         base.solver, context=base.context, log_level=config.log_level
     )

phono3py/conductivity/grid_point_data.py

@@ -1,8 +1,8 @@
 """Per-grid-point data containers.
 
-This module defines GridPointInput, provider result types
-(VelocityResult, HeatCapacityResult, ScatteringResult), and
-GridPointAggregates used in the conductivity calculation.
+This module defines provider result types (VelocityResult,
+HeatCapacityResult, ScatteringResult) and GridPointAggregates used in
+the conductivity calculation.
 
 Protocol interfaces (VelocityProvider, HeatCapacityProvider,
 ScatteringProvider) are defined in ``phono3py.conductivity.protocols``
@@ -17,8 +17,6 @@
 import numpy as np
 from numpy.typing import NDArray
 
-from phono3py.phonon.grid import BZGrid, get_qpoints_from_bz_grid_points
-
 # ---------------------------------------------------------------------------
 # Per-grid-point data containers
 # ---------------------------------------------------------------------------
@@ -58,21 +56,21 @@ class VelocityResult:
 
 @dataclass
 class HeatCapacityResult:
-    """Result from a heat capacity provider at a single grid point.
+    """Result from a heat capacity provider (bulk computation).
 
     Parameters
     ----------
-    heat_capacities : ndarray of double, shape (num_temp, num_band0)
-        Mode heat capacities (scalar Cv per mode).
+    heat_capacities : ndarray of double, shape (num_temp, num_gp, num_band0)
+        Mode heat capacities (scalar Cv per mode) for all grid points.
     heat_capacity_matrix : ndarray of double, optional
-        Shape (num_temp, num_band0, num_band).
+        Shape (num_temp, num_gp, num_band0, num_band).
         Only set by HeatCapacityMatrixProvider (Kubo).
     extra : dict
         Plugin-specific data.
 
     """
 
-    heat_capacities: NDArray[np.double] | None = None
+    heat_capacities: NDArray[np.double]
     heat_capacity_matrix: NDArray[np.double] | None = None
     extra: dict[str, Any] = field(default_factory=dict)
 
@@ -97,42 +95,6 @@ class ScatteringResult:
     extra: dict[str, Any] = field(default_factory=dict)
 
 
-# ---------------------------------------------------------------------------
-# Grid-point input / result containers
-# ---------------------------------------------------------------------------
-
-
-@dataclass
-class GridPointInput:
-    """Phonon quantities at a single irreducible BZ grid point.
-
-    All fields are filled before being passed to building blocks.
-
-    Parameters
-    ----------
-    grid_point : int
-        BZ grid point index.
-    q_point : ndarray, shape (3,)
-        q-point coordinates in reduced reciprocal coordinates.
-    frequencies : ndarray, shape (num_band,)
-        Phonon frequencies in THz for *all* bands at this grid point.
-    eigenvectors : ndarray, shape (num_band, num_band), complex
-        Phonon eigenvectors at this grid point.
-    grid_weight : int
-        Symmetry weight for BZ summation (number of arms of the k-star).
-    band_indices : ndarray of int64, shape (num_band0,)
-        Selected band indices. num_band0 <= num_band.
-
-    """
-
-    grid_point: int
-    q_point: NDArray[np.double]
-    frequencies: NDArray[np.double]
-    eigenvectors: NDArray[np.cdouble]
-    grid_weight: int
-    band_indices: NDArray[np.int64]
-
-
 # ---------------------------------------------------------------------------
 # Aggregated per-grid-point data (Calculator -> Accumulator.finalize())
 # ---------------------------------------------------------------------------
@@ -229,54 +191,6 @@ def compute_effective_gamma(
     return out
 
 
-def make_grid_point_input(
-    grid_point: int,
-    grid_weight: int,
-    frequencies: NDArray[np.double],
-    eigenvectors: NDArray[np.cdouble],
-    bz_grid: BZGrid,
-    band_indices: NDArray[np.int64],
-) -> GridPointInput:
-    """Create a GridPointInput for a single BZ grid point.
-
-    Parameters
-    ----------
-    grid_point : int
-        BZ grid point index.
-    grid_weight : int
-        Symmetry weight for BZ summation.
-    frequencies : ndarray of double, shape (num_bz_gp, num_band)
-        Phonon frequencies array indexed by BZ grid point.
-    eigenvectors : ndarray of cdouble, shape (num_bz_gp, num_band, num_band)
-        Phonon eigenvectors array indexed by BZ grid point.
-    bz_grid : BZGrid
-        Brillouin zone grid object.
-    band_indices : ndarray of int64, shape (num_band0,)
-        Selected band indices.
-
-    Returns
-    -------
-    GridPointInput
-
-    """
-    return GridPointInput(
-        grid_point=grid_point,
-        q_point=np.array(
-            get_qpoints_from_bz_grid_points(grid_point, bz_grid),
-            dtype="double",
-        ),
-        frequencies=frequencies[grid_point],
-        eigenvectors=eigenvectors[grid_point],
-        grid_weight=grid_weight,
-        band_indices=band_indices,
-    )
-
-
-# ---------------------------------------------------------------------------
-# Building-block Protocol interfaces
-# ---------------------------------------------------------------------------
-
-
 # ---------------------------------------------------------------------------
 # Re-export Protocol interfaces for backward compatibility.
 # Canonical definitions live in phono3py.conductivity.protocols.
@@ -290,12 +204,10 @@ def make_grid_point_input(
 
 __all__ = [
     "GridPointAggregates",
-    "GridPointInput",
     "HeatCapacityResult",
     "ScatteringResult",
     "VelocityResult",
     "compute_effective_gamma",
-    "make_grid_point_input",
     "VelocityProvider",
     "HeatCapacityProvider",
     "ScatteringProvider",