Merge pull request #45 from Julpe/PulayFix

BUG: Pulay mixing is possibly not behaving as intended

Author: Julpe

moldga/__init__.py

@@ -0,0 +1,6 @@
+# SPDX-FileCopyrightText: 2025-2026 Julian Peil <julian.peil@tuwien.ac.at>
+# SPDX-License-Identifier: MIT
+#
+# moLDGA — Multi-Orbital Ladder Dynamical Vertex Approximation (LDGA) &
+#          Eliashberg Equation Solver for Strongly Correlated Electron Systems
+

moldga/brillouin_zone.py

@@ -1,6 +1,11 @@
+# SPDX-FileCopyrightText: 2025-2026 Julian Peil <julian.peil@tuwien.ac.at>
+# SPDX-License-Identifier: MIT
+#
+# moLDGA — Multi-Orbital Ladder Dynamical Vertex Approximation (LDGA) &
+#          Eliashberg Equation Solver for Strongly Correlated Electron Systems
+
 """
-Module to handle operations within the (irreducible) Brillouin zone. Copied over from Paul Worm's code.
-Only modified the constant arrays and made enums out of them for type hinting.
+Module to handle operations within the (irreducible) Brillouin zone. Heavily inspired by DGApy.
 """
 
 import warnings

moldga/bubble_gen.py

@@ -1,3 +1,9 @@
+# SPDX-FileCopyrightText: 2025-2026 Julian Peil <julian.peil@tuwien.ac.at>
+# SPDX-License-Identifier: MIT
+#
+# moLDGA — Multi-Orbital Ladder Dynamical Vertex Approximation (LDGA) &
+#          Eliashberg Equation Solver for Strongly Correlated Electron Systems
+
 import moldga.config as config
 from moldga.greens_function import GreensFunction
 from moldga.matsubara_frequencies import MFHelper

moldga/config.py

@@ -1,3 +1,9 @@
+# SPDX-FileCopyrightText: 2025-2026 Julian Peil <julian.peil@tuwien.ac.at>
+# SPDX-License-Identifier: MIT
+#
+# moLDGA — Multi-Orbital Ladder Dynamical Vertex Approximation (LDGA) &
+#          Eliashberg Equation Solver for Strongly Correlated Electron Systems
+
 import numpy as np
 
 import moldga.brillouin_zone as bz

moldga/config_parser.py

@@ -1,3 +1,9 @@
+# SPDX-FileCopyrightText: 2025-2026 Julian Peil <julian.peil@tuwien.ac.at>
+# SPDX-License-Identifier: MIT
+#
+# moLDGA — Multi-Orbital Ladder Dynamical Vertex Approximation (LDGA) &
+#          Eliashberg Equation Solver for Strongly Correlated Electron Systems
+
 import argparse
 import os
 
@@ -207,8 +213,8 @@ def _build_self_energy_interpolation_config(self, conf_file):
         section = conf_file["self_energy_interpolation"]
 
         conf.do_interpolation = self._try_parse(section, "do_interpolation", False)
-        conf.beta_target = self._try_parse(section, "beta_target", 1.0)
-        conf.niv_target = self._try_parse(section, "niv_target", 10)
+        conf.beta_target = self._try_parse(section, "target_beta", 1.0)
+        conf.niv_target = self._try_parse(section, "target_niv", 10)
 
         return conf
 

moldga/dga_io.py

@@ -1,3 +1,9 @@
+# SPDX-FileCopyrightText: 2025-2026 Julian Peil <julian.peil@tuwien.ac.at>
+# SPDX-License-Identifier: MIT
+#
+# moLDGA — Multi-Orbital Ladder Dynamical Vertex Approximation (LDGA) &
+#          Eliashberg Equation Solver for Strongly Correlated Electron Systems
+
 import os
 
 import moldga.brillouin_zone as bz

moldga/dga_logger.py

@@ -1,3 +1,9 @@
+# SPDX-FileCopyrightText: 2025-2026 Julian Peil <julian.peil@tuwien.ac.at>
+# SPDX-License-Identifier: MIT
+#
+# moLDGA — Multi-Orbital Ladder Dynamical Vertex Approximation (LDGA) &
+#          Eliashberg Equation Solver for Strongly Correlated Electron Systems
+
 import logging
 import os
 from datetime import datetime

moldga/dga_main.py

@@ -1,3 +1,9 @@
+# SPDX-FileCopyrightText: 2025-2026 Julian Peil <julian.peil@tuwien.ac.at>
+# SPDX-License-Identifier: MIT
+#
+# moLDGA — Multi-Orbital Ladder Dynamical Vertex Approximation (LDGA) &
+#          Eliashberg Equation Solver for Strongly Correlated Electron Systems
+
 import itertools as it
 import logging
 import os

moldga/eliashberg_solver.py

@@ -1,3 +1,9 @@
+# SPDX-FileCopyrightText: 2025-2026 Julian Peil <julian.peil@tuwien.ac.at>
+# SPDX-License-Identifier: MIT
+#
+# moLDGA — Multi-Orbital Ladder Dynamical Vertex Approximation (LDGA) &
+#          Eliashberg Equation Solver for Strongly Correlated Electron Systems
+
 import os
 from typing import Tuple
 

moldga/four_point.py

@@ -1,3 +1,9 @@
+# SPDX-FileCopyrightText: 2025-2026 Julian Peil <julian.peil@tuwien.ac.at>
+# SPDX-License-Identifier: MIT
+#
+# moLDGA — Multi-Orbital Ladder Dynamical Vertex Approximation (LDGA) &
+#          Eliashberg Equation Solver for Strongly Correlated Electron Systems
+
 import gc
 from copy import deepcopy