Merge pull request #663 from hackingmaterials/unity-overlap

Add unity overlaps

Author: utf

amset/core/data.py

@@ -23,6 +23,7 @@
 from amset.electronic_structure.fd import dfdde
 from amset.electronic_structure.tetrahedron import TetrahedralBandStructure
 from amset.interpolation.momentum import MRTACalculator
+from amset.interpolation.wavefunction import UnityWavefunctionOverlap
 from amset.io import write_mesh
 from amset.log import log_list, log_time_taken
 from amset.util import cast_dict_list, groupby, tensor_average
@@ -116,7 +117,9 @@ def ir_kpoints_idx(self):
         return self.tetrahedral_band_structure.ir_kpoints_idx
 
     def set_overlap_calculator(self, overlap_calculator):
-        if overlap_calculator is not None:
+        if overlap_calculator is not None and not isinstance(
+            overlap_calculator, UnityWavefunctionOverlap
+        ):
             equal = check_nbands_equal(overlap_calculator, self)
             if not equal:
                 raise RuntimeError(

amset/core/run.py

@@ -25,7 +25,10 @@
 from amset.electronic_structure.common import get_band_structure
 from amset.interpolation.bandstructure import Interpolator
 from amset.interpolation.projections import ProjectionOverlapCalculator
-from amset.interpolation.wavefunction import WavefunctionOverlapCalculator
+from amset.interpolation.wavefunction import (
+    UnityWavefunctionOverlap,
+    WavefunctionOverlapCalculator,
+)
 from amset.io import load_settings, write_settings
 from amset.log import initialize_amset_logger, log_banner, log_list
 from amset.scattering.calculate import ScatteringCalculator, basic_scatterers
@@ -161,9 +164,8 @@ def _do_many_fd_tol(self, amset_data, fd_tols, directory, prefix, timing):
         return amset_data, timing
 
     def _check_wavefunction(self):
-        if (
-            not Path(self.settings["wavefunction_coefficients"]).exists()
-            and not self.settings["use_projections"]
+        if not Path(self.settings["wavefunction_coefficients"]).exists() and not (
+            self.settings["use_projections"] or self.settings["unity_overlap"]
         ):
             raise ValueError(
                 "Could not find wavefunction coefficients. To run AMSET, the \n"
@@ -209,6 +211,8 @@ def _do_interpolation(self):
 
         if set(self.settings["scattering_type"]).issubset(set(basic_scatterers)):
             overlap_calculator = None
+        elif self.settings["unity_overlap"]:
+            overlap_calculator = UnityWavefunctionOverlap()
         elif self.settings["use_projections"]:
             overlap_calculator = ProjectionOverlapCalculator.from_band_structure(
                 self._band_structure,

amset/defaults.yaml

@@ -25,6 +25,7 @@ interpolation_factor: 10
 # Overlap settings
 wavefunction_coefficients: wavefunction.h5  # Path to a wavefunction coefficients file
 use_projections: false  # use orbital projections for overlap (not recommended)
+unity_overlap: false  # set all overlaps to unity
 
 # whether free electrons screen the polar optical and piezoelectric scattering rates
 free_carrier_screening: false

amset/interpolation/wavefunction.py

@@ -167,3 +167,22 @@ def _get_overlap_ncl(grid, data, points, n_coeffs):
         res[i - 1] = abs(sum_) ** 2
 
     return res
+
+
+class UnityWavefunctionOverlap:
+    def __init__(self, *args, **kwargs):
+        pass
+
+    def to_reference(self):
+        return [1, 2, 3]
+
+    @classmethod
+    def from_reference(cls, *args, **kwargs):
+        return cls(*args, **kwargs)
+
+    @classmethod
+    def from_data(cls, *args, **kwargs):
+        return cls(*args, **kwargs)
+
+    def get_overlap(self, *args, **kwargs):
+        return 1

amset/scattering/calculate.py

@@ -41,7 +41,10 @@
     transform_quad,
     transform_triangle,
 )
-from amset.interpolation.wavefunction import WavefunctionOverlapCalculator
+from amset.interpolation.wavefunction import (
+    UnityWavefunctionOverlap,
+    WavefunctionOverlapCalculator,
+)
 from amset.log import log_list, log_time_taken
 from amset.scattering.basic import AbstractBasicScattering
 from amset.scattering.elastic import (
@@ -136,6 +139,14 @@ def __init__(
                 "Caching wavefunction not supported with orbital projection "
                 "overlaps. Setting cache_wavefunction to False."
             )
+        elif (
+            isinstance(self.amset_data.overlap_calculator, UnityWavefunctionOverlap)
+            and cache_wavefunction
+        ):
+            logger.info(
+                "Caching wavefunction not supported with unity overlaps. Setting "
+                "cache_wavefunction to False."
+            )
         elif cache_wavefunction and not self._basic_only:
             self._coeffs = {}
             self._coeffs_mapping = {}
@@ -200,6 +211,8 @@ def initialize_workers(self):
 
         if isinstance(self.amset_data.overlap_calculator, ProjectionOverlapCalculator):
             overlap_type = "projection"
+        elif isinstance(self.amset_data.overlap_calculator, UnityWavefunctionOverlap):
+            overlap_type = "unity"
         else:
             overlap_type = "wavefunction"
 
@@ -539,6 +552,8 @@ def scattering_worker(
             overlap_calculator = WavefunctionOverlapCalculator.from_reference(
                 *overlap_calculator_reference
             )
+        elif overlap_type == "unity":
+            overlap_calculator = UnityWavefunctionOverlap()
         elif overlap_type == "projection":
             overlap_calculator = ProjectionOverlapCalculator.from_reference(
                 *overlap_calculator_reference

amset/util.py

@@ -76,11 +76,6 @@ def validate_settings(user_settings: Dict[str, Any]) -> Dict[str, Any]:
 
     for charge_setting in ("donor_charge", "acceptor_charge"):
         if charge_setting in settings:
-            logger.warning(
-                f"The {charge_setting} option has been renamed to defect_charge and "
-                "will be removed in June 2021. Please see the documentation for more "
-                "details."
-            )
             settings["defect_charge"] = settings.pop(charge_setting)
 
     for setting in settings: