update: fix 2d non uniform

Author: VsevolodX

other/materials_designer/workflows/total_energy_convergence.ipynb

@@ -90,11 +90,9 @@
     "# 4. Convergence parameters\n",
     "KGRID_CONVERGENCE_TYPE = ConvergenceParameterNameEnum.N_k  # N_k, N_k_nonuniform, or N_k_nonuniform_2D\n",
     "UNIFORM_KGRID_INITIAL = 1\n",
-    "UNIFORM_KGRID_INCREMENT = 1\n",
     "NON_UNIFORM_KGRID_INITIAL = [2, 2, 1]\n",
-    "NON_UNIFORM_KGRID_INCREMENT = 1\n",
-    "NON_UNIFORM_2D_KGRID_INITIAL = [2, 2]\n",
-    "NON_UNIFORM_2D_KGRID_INCREMENT = 1\n",
+    "KGRID_INCREMENT = 1\n",
+    "\n",
     "RESULT_INITIAL = 0\n",
     "TOLERANCE = 1e-3\n",
     "\n",
@@ -293,13 +291,10 @@
    "source": [
     "if KGRID_CONVERGENCE_TYPE == ConvergenceParameterNameEnum.N_k:\n",
     "    PARAMETER_INITIAL = UNIFORM_KGRID_INITIAL\n",
-    "    PARAMETER_INCREMENT = UNIFORM_KGRID_INCREMENT\n",
     "elif KGRID_CONVERGENCE_TYPE == ConvergenceParameterNameEnum.N_k_nonuniform:\n",
     "    PARAMETER_INITIAL = NON_UNIFORM_KGRID_INITIAL\n",
-    "    PARAMETER_INCREMENT = NON_UNIFORM_KGRID_INCREMENT\n",
     "elif KGRID_CONVERGENCE_TYPE == ConvergenceParameterNameEnum.N_k_nonuniform_2D:\n",
-    "    PARAMETER_INITIAL = NON_UNIFORM_2D_KGRID_INITIAL\n",
-    "    PARAMETER_INCREMENT = NON_UNIFORM_2D_KGRID_INCREMENT\n",
+    "    PARAMETER_INITIAL = NON_UNIFORM_KGRID_INITIAL\n",
     "\n",
     "CONVERGENCE_PARAMETER = KGRID_CONVERGENCE_TYPE.value\n",
     "\n",
@@ -312,7 +307,7 @@
     "convergence_subworkflow.add_convergence(\n",
     "    parameter=CONVERGENCE_PARAMETER,\n",
     "    parameter_initial=PARAMETER_INITIAL,\n",
-    "    parameter_increment=PARAMETER_INCREMENT,\n",
+    "    parameter_increment=KGRID_INCREMENT,\n",
     "    reciprocal_vector_ratios=reciprocal_vector_ratios,\n",
     "    result=\"total_energy\",\n",
     "    result_initial=RESULT_INITIAL,\n",
@@ -491,6 +486,14 @@
     "print(f\"Converged parameter value: {parameter_value}\")\n",
     "print(f\"Converged k-grid: {converged_kgrid}\")"
    ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "32",
+   "metadata": {},
+   "outputs": [],
+   "source": []
   }
  ],
  "metadata": {