Switch Matsubara grid scalar to discrete grid size

edan-bainglass · Feb 19, 2024 · 14dcca8 · 14dcca8
1 parent 7d584ee
commit 14dcca8
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Showing 4 changed files with 11 additions and 15 deletions.
diff --git a/examples/coulomb_blockade/pentacene/hybr.py b/examples/coulomb_blockade/pentacene/hybr.py
@@ -28,7 +28,7 @@ def hybridize_orbitals(
     E_min=-3.0,
     E_max=3.0,
     E_step=1e-2,
-    matsubara_grid_scalar=1.0,
+    matsubara_grid_size=3000,
 ) -> None:
     """docstring"""
 
@@ -72,8 +72,9 @@ def hybridize_orbitals(
     # Matsubara
     gf.eta = 0.0
     beta = 1 / (kB * temperature)
-    E_grid_size = len(energies) * matsubara_grid_scalar
-    matsubara_energies = 1.0j * (2 * np.arange(E_grid_size) + 1) * np.pi / beta
+    matsubara_energies = (
+        1.0j * (2 * np.arange(matsubara_grid_size) + 1) * np.pi / beta
+    )
     gd = GridDesc(matsubara_energies, no, complex)
     HB = gd.empty_aligned_orbs()
 

diff --git a/examples/coulomb_blockade/tester.ipynb b/examples/coulomb_blockade/tester.ipynb
@@ -268,7 +268,7 @@
     "    \"hybridization\": {\n",
     "        \"code\": orm.load_code(\"hybr-script\"),\n",
     "        \"temperature\": orm.Float(300.0),\n",
-    "        \"matsubara_grid_scalar\": orm.Float(1.0),\n",
+    "        \"matsubara_grid_size\": orm.Int(3000),\n",
     "        \"metadata\": metadata,\n",
     "    },\n",
     "    \"dmft\": {\n",

diff --git a/src/aiida_quantum_transport/calculations/hybridize.py b/src/aiida_quantum_transport/calculations/hybridize.py
@@ -51,10 +51,10 @@ def define(cls, spec: CalcJobProcessSpec) -> None:
         )
 
         spec.input(
-            "matsubara_grid_scalar",
-            valid_type=orm.Float,
-            default=lambda: orm.Float(1.0),
-            help="The scalar used to modify the matsubara energy grid",
+            "matsubara_grid_size",
+            valid_type=orm.Int,
+            default=lambda: orm.Int(3000),
+            help="The size of the Matsubara energy grid",
         )
 
         spec.input(
@@ -146,7 +146,7 @@ def prepare_for_submission(self, folder: Folder) -> CalcInfo:
                 **self.inputs.energy_grid_parameters,
                 **self.inputs.parameters,
                 "temperature": self.inputs.temperature.value,
-                "matsubara_grid_scalar": self.inputs.matsubara_grid_scalar.value,
+                "matsubara_grid_size": self.inputs.matsubara_grid_size.value,
             }
             pickle.dump(parameters, file)
 

diff --git a/src/aiida_quantum_transport/workchains/coulomb_diamonds.py b/src/aiida_quantum_transport/workchains/coulomb_diamonds.py
@@ -96,12 +96,7 @@ def define(cls, spec: WorkChainSpec) -> None:
         spec.expose_inputs(
             HybridizationCalculation,
             namespace="hybridization",
-            include=[
-                "code",
-                "temperature",
-                "matsubara_grid_scalar",
-                "metadata",
-            ],
+            include=["code", "temperature", "matsubara_grid_size", "metadata"],
         )
 
         spec.expose_inputs(