quant-met 0.0.22__tar.gz → 0.0.24__tar.gz

{quant_met-0.0.22 → quant_met-0.0.24}/.github/workflows/integration_tests.yml

@@ -33,7 +33,7 @@ jobs:
           environment-file: environment.yml
           python-version: 3.12
           auto-activate-base: false
-      - run: cd edipack2triqs && pip install .
+      - run: git clone https://github.com/krivenko/edipack2triqs.git && cd edipack2triqs && pip install .
       - run: pip install .
       - name: Run test suite
         run: uv tool run tox -e py312 -- --with-slow-integration

{quant_met-0.0.22 → quant_met-0.0.24}/.github/workflows/unit_tests.yml

@@ -32,7 +32,7 @@ jobs:
           environment-file: environment.yml
           python-version: 3.12
           auto-activate-base: false
-      - run: cd edipack2triqs && pip install .
+      - run: git clone https://github.com/krivenko/edipack2triqs.git && cd edipack2triqs && pip install .
       - run: pip install .
       - name: Run test suite
         run: tox -- --without-slow-integration

{quant_met-0.0.22 → quant_met-0.0.24}/CHANGELOG.rst

@@ -2,6 +2,35 @@
 ..
 .. SPDX-License-Identifier: MIT
 
+.. _changelog-0.0.24:
+
+0.0.24 — 2025-03-13
+-------------------
+
+Changed
+^^^^^^^
+
+- Add orbital positions into the Fourier transform
+
+- Implemented a more efficient version of the gap equation using direkt matrix multiplication
+
+Fixed
+^^^^^
+
+- Fix orbital positions in TBLattice for decorated Graphene
+
+- Fix definition of TBLattice for dressed Graphene
+
+.. _changelog-0.0.23:
+
+0.0.23 — 2025-03-10
+-------------------
+
+Fixed
+^^^^^
+
+- Fix wrong chemical potential for Hubbard interaction in DMFT
+
 .. _changelog-0.0.22:
 
 0.0.22 — 2025-03-07

{quant_met-0.0.22 → quant_met-0.0.24}/Makefile

@@ -30,7 +30,7 @@ else
 	@echo ">>> Detected conda, but $(CONDA_ENV_NAME) is missing in $(ENV_DIR). Installing ..."
 	conda env create --file=environment.yml -n $(CONDA_ENV_NAME)
 endif
-	git clone git@github.com:krivenko/edipack2triqs.git
+	git clone https://github.com/krivenko/edipack2triqs.git
 	$(CONDA_ACTIVATE) $(CONDA_ENV_NAME) && cd edipack2triqs && pip install .
 	rm -rf edipack2triqs
 	$(CONDA_ACTIVATE) $(CONDA_ENV_NAME) && pip install -e .

{quant_met-0.0.22 → quant_met-0.0.24}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: quant-met
-Version: 0.0.22
+Version: 0.0.24
 Summary: Calculate superconductivity in flat-band systems.
 Author-email: Tjark Sievers <tsievers@physnet.uni-hamburg.de>
 License-File: LICENSE.txt

{quant_met-0.0.22 → quant_met-0.0.24}/docs/source/example_input_dmft.yaml

@@ -8,8 +8,8 @@ model:
   hopping_x: 0
   hopping_x_gr_a: 1
   chemical_potential: 0.0
-  hubbard_int_orbital_basis: [1.0, 1.0, 1.0]
-  lattice_constant: 3
+  hubbard_int_orbital_basis: [-1.0, -1.0, -1.0]
+  lattice_constant: 1.73205080757
   q: [0.0, 0.0]
   beta: 100
 
@@ -17,7 +17,7 @@ control:
   calculation: dmft-scf
   prefix: test
   outdir: test/
-  conv_treshold: 1e-2
+  conv_treshold: 1e-4
   max_iter: 100
   n_spin: 1
   n_success: 1

{quant_met-0.0.22 → quant_met-0.0.24}/docs/source/example_input_scf.yaml

@@ -5,10 +5,10 @@
 model:
   name: DressedGraphene
   hopping_gr: 1
-  hopping_x: 0.01
+  hopping_x: 0
   hopping_x_gr_a: 1
   chemical_potential: 0.0
-  hubbard_int_orbital_basis: [0.001, 0.001, 0.001]
+  hubbard_int_orbital_basis: [0.1 , 0.1, 0.1]
   lattice_constant: 3
   q: [0.0, 0.0]
   beta: 100
@@ -17,7 +17,7 @@ control:
   calculation: scf
   prefix: test
   outdir: test/
-  conv_treshold: 1e-6
+  conv_treshold: 1e-1
   max_iter: 1000
   calculate_additional: true
 

quant_met-0.0.24/docs/source/examples/band_structures.ipynb

@@ -0,0 +1,165 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "id": "5a227fd4395b199e",
+   "metadata": {},
+   "source": "# Band structure calculations"
+  },
+  {
+   "metadata": {},
+   "cell_type": "code",
+   "outputs": [],
+   "execution_count": null,
+   "source": [
+    "import matplotlib as mpl\n",
+    "import matplotlib.pyplot as plt\n",
+    "import numpy as np\n",
+    "from quant_met import geometry, mean_field, parameters, plotting"
+   ],
+   "id": "b22b860fe454346"
+  },
+  {
+   "metadata": {},
+   "cell_type": "code",
+   "outputs": [],
+   "execution_count": null,
+   "source": [
+    "mpl.style.use(\"default\")\n",
+    "\n",
+    "graphene_lattice = geometry.GrapheneLattice(lattice_constant=np.sqrt(3))\n",
+    "n = 1000  # number of points across the whole k space path\n",
+    "t_gr = 1\n",
+    "t_x = 0.01\n",
+    "band_path, band_path_plot, ticks, labels = graphene_lattice.generate_high_symmetry_path(\n",
+    "    number_of_points=n\n",
+    ")"
+   ],
+   "id": "f85888e34d3c736f"
+  },
+  {
+   "metadata": {},
+   "cell_type": "code",
+   "outputs": [],
+   "execution_count": null,
+   "source": [
+    "V_list = [0, 0.5, 1.4, 3]\n",
+    "\n",
+    "fig, axs = plt.subplots(nrows=1, ncols=len(V_list), figsize=(len(V_list) * 10, 10))\n",
+    "\n",
+    "for V, ax in zip(V_list, axs, strict=False):\n",
+    "    egx_h = mean_field.hamiltonians.DressedGraphene(\n",
+    "        parameters.hamiltonians.DressedGrapheneParameters(\n",
+    "            hopping_gr=t_gr,\n",
+    "            hopping_x=t_x,\n",
+    "            hopping_x_gr_a=V,\n",
+    "            lattice_constant=graphene_lattice.lattice_constant,\n",
+    "            chemical_potential=0,\n",
+    "            hubbard_int_orbital_basis=[0.0, 0.0, 0.0],\n",
+    "        )\n",
+    "    )\n",
+    "\n",
+    "    band_structure = egx_h.calculate_bandstructure(\n",
+    "        band_path, overlaps=np.array([[0, 0, 1], [1, 0, 0]])\n",
+    "    )\n",
+    "\n",
+    "    bands = band_structure[[\"band_0\", \"band_1\", \"band_2\"]]\n",
+    "    overlaps = band_structure[[\"wx_0\", \"wx_1\", \"wx_2\"]]\n",
+    "\n",
+    "    plotting.plot_bandstructure(\n",
+    "        bands=bands.to_numpy().T,\n",
+    "        overlaps=overlaps.to_numpy().T,\n",
+    "        k_point_list=band_path_plot,\n",
+    "        ticks=ticks,\n",
+    "        labels=labels,\n",
+    "        ax_in=ax,\n",
+    "        fig_in=fig,\n",
+    "        overlap_labels=[r\"$w_{\\mathrm{Gr}_1}$\", r\"$w_X$\"],\n",
+    "    )\n",
+    "\n",
+    "    ax.set_title(f\"V = {V:.2f}\", fontsize=30)\n",
+    "    ax.tick_params(axis=\"x\", labelsize=20)\n",
+    "\n",
+    "fig.savefig(\"EG-X bands.pdf\", bbox_inches=\"tight\")"
+   ],
+   "id": "be9baaf277e035e0"
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "id": "8de39516c2786a21",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-03-11T17:32:31.243574Z",
+     "start_time": "2025-03-11T17:32:31.075630Z"
+    }
+   },
+   "outputs": [
+    {
+     "data": {
+      "image/png": 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+      "text/plain": [
+       "<Figure size 3000x1000 with 3 Axes>"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "import matplotlib as mpl\n",
+    "\n",
+    "mpl.style.use(\"default\")\n",
+    "\n",
+    "V_list = [0.01, 0.5, 2]\n",
+    "\n",
+    "fig, axs = plt.subplots(nrows=1, ncols=len(V_list), figsize=(len(V_list) * 10, 10))\n",
+    "\n",
+    "egx_h = mean_field.hamiltonians.OneBand(\n",
+    "    parameters.hamiltonians.OneBandParameters(\n",
+    "        hopping=t_gr,\n",
+    "        lattice_constant=graphene_lattice.lattice_constant,\n",
+    "        chemical_potential=0,\n",
+    "        hubbard_int_orbital_basis=[0.0],\n",
+    "    )\n",
+    ")\n",
+    "\n",
+    "band_structure = egx_h.calculate_bandstructure(band_path, overlaps=np.array([[0, 0, 1], [1, 0, 0]]))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "d98e492c13d6bf",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-03-11T17:32:31.254281Z",
+     "start_time": "2025-03-11T17:32:31.252711Z"
+    }
+   },
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3 (ipykernel)",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.11.3"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}

{quant_met-0.0.22 → quant_met-0.0.24}/pyproject.toml

@@ -4,7 +4,7 @@
 
 [project]
 name = "quant-met"
-version = "0.0.22"
+version = "0.0.24"
 description = "Calculate superconductivity in flat-band systems."
 authors = [{name="Tjark Sievers", email="tsievers@physnet.uni-hamburg.de"}]
 readme = "README.md"
@@ -50,8 +50,11 @@ ignore = [
     "S101", # This checks against using assert
     "PLR0913", # This checks against using more than 5 function arguments
     "PLR0915", # This checks against too long functions
+    "PLR0912", # Check against too many branches
+    "C901", # Check against too complex functions
     "PLR2004", # Check against "magic values"
     "T201", # Warn about print statements
+    "PLW0603" # Warn about global updates
 ]
 
 [tool.ruff.lint.pydocstyle]

{quant_met-0.0.22 → quant_met-0.0.24}/src/quant_met/cli/_utils.py

@@ -41,7 +41,11 @@ def _tbl_factory(h: BaseHamiltonian[GenericParameters]) -> TBLattice:
         0.5 * lattice_constant * np.array([1, np.sqrt(3), 0]),
         0.5 * lattice_constant * np.array([1, -np.sqrt(3), 0]),
     ]
-    orbital_positions = [(0, 0.5, 0), (0, -0.5, 0), (0, -0.5, 0)]
+    orbital_positions = [
+        (0.5 * (np.sqrt(3) - 1), 0, 0),
+        (0.5 * (np.sqrt(3) + 1), 0, 0),
+        (0.5 * (np.sqrt(3) - 1), 0, 0),
+    ]
     hoppings = {
         (0, 0): [
             [0, h.hopping_gr, h.hopping_x_gr_a],
@@ -50,13 +54,13 @@ def _tbl_factory(h: BaseHamiltonian[GenericParameters]) -> TBLattice:
         ],
         (1, 0): [[0, 0, 0], [h.hopping_gr, 0, 0], [0, 0, 0]],
         (-1, 0): [[0, h.hopping_gr, 0], [0, 0, 0], [0, 0, 0]],
-        (0, 1): [[0, 0, 0], [h.hopping_gr, 0, 0], [0, 0, 0]],
-        (0, -1): [[0, h.hopping_gr, 0], [0, 0, 0], [0, 0, 0]],
+        (0, 1): [[0, h.hopping_gr, 0], [0, 0, 0], [0, 0, 0]],
+        (0, -1): [[0, 0, 0], [h.hopping_gr, 0, 0], [0, 0, 0]],
     }
 
     return TBLattice(
         units=basis_vectors,
         hoppings=hoppings,
         orbital_positions=orbital_positions,
-        orbital_names=["C1", "C2", "X"],
+        orbital_names=["A", "B", "X"],
     )

{quant_met-0.0.22 → quant_met-0.0.24}/src/quant_met/cli/dmft.py

@@ -8,7 +8,8 @@ import logging
 from pathlib import Path
 
 from h5 import HDFArchive
-from triqs.gf import Gf, Idx
+from mpi4py import MPI
+from triqs.gf import Gf
 
 from quant_met.cli._utils import _hamiltonian_factory, _tbl_factory
 from quant_met.dmft.dmft_loop import dmft_loop
@@ -43,7 +44,13 @@ def dmft_scf(parameters: Parameters) -> None:
         h0_nambu_k[k][:n_orbitals, :n_orbitals] = enk(k)
         h0_nambu_k[k][n_orbitals:, n_orbitals:] = -enk(-k)
 
-    xmu = h.hubbard_int_orbital_basis[0] / 2
+    ust = 0
+    jh = 0
+    xmu = (
+        h.hubbard_int_orbital_basis[0] / 2
+        + (tbl.n_orbitals - 1) * ust / 2
+        + (tbl.n_orbitals - 1) * (ust - jh) / 2
+    )
 
     solver = dmft_loop(
         tbl=tbl,
@@ -69,23 +76,21 @@ def dmft_scf(parameters: Parameters) -> None:
     g_iw, g_an_iw = get_gloc(s_iw, s_an_iw, h0_nambu_k, xmu, parameters.control.broadening, kmesh)
     g_w, g_an_w = get_gloc(s_w, s_an_w, h0_nambu_k, xmu, parameters.control.broadening, kmesh)
 
-    n_iw0 = int(0.5 * len(s_iw.mesh))
-    iw_0 = s_iw.mesh[n_iw0].value.imag
-
-    gap = s_an_iw[Idx(0)][0, 0].real / (1 - (s_iw[Idx(0)][0, 0].imag / iw_0))
+    comm = MPI.COMM_WORLD
+    rank = comm.Get_rank()
 
-    data_dir = Path("data/DressedGraphene/dmft/sweep_V/")
-    data_dir.mkdir(parents=True, exist_ok=True)
+    if rank == 0:
+        data_dir = Path("data/DressedGraphene/dmft/sweep_V/")
+        data_dir.mkdir(parents=True, exist_ok=True)
 
-    # Save calculation results
-    result_file = result_path / f"{parameters.control.prefix}.hdf5"
-    with HDFArchive(f"{result_file}", "w") as ar:
-        ar["s_iw"] = s_iw
-        ar["s_an_iw"] = s_an_iw
-        ar["g_iw"] = g_iw
-        ar["g_an_iw"] = g_an_iw
-        ar["g_w"] = g_w
-        ar["g_an_w"] = g_an_w
-        ar["gap"] = gap
+        # Save calculation results
+        result_file = result_path / f"{parameters.control.prefix}.hdf5"
+        with HDFArchive(f"{result_file}", "w") as ar:
+            ar["s_iw"] = s_iw
+            ar["s_an_iw"] = s_an_iw
+            ar["g_iw"] = g_iw
+            ar["g_an_iw"] = g_an_iw
+            ar["g_w"] = g_w
+            ar["g_an_w"] = g_an_w
 
-    logger.info("Results saved to %s", result_file)
+        logger.info("Results saved to %s", result_file)

{quant_met-0.0.22 → quant_met-0.0.24}/src/quant_met/dmft/dmft_loop.py

@@ -9,16 +9,16 @@ from itertools import product
 
 import numpy as np
 import numpy.typing as npt
+from edipack2triqs.fit import BathFittingParams
+from edipack2triqs.solver import EDIpackSolver
 from triqs.gf import BlockGf, Gf, MeshBrZone
 from triqs.lattice.tight_binding import TBLattice
 from triqs.operators import c, c_dag, dagger, n
 
-from edipack2triqs.fit import BathFittingParams
-from edipack2triqs.solver import EDIpackSolver
 from quant_met.mean_field.hamiltonians import BaseHamiltonian
 from quant_met.parameters import GenericParameters
 
-from .utils import _dmft_weiss_field, get_gloc
+from .utils import _check_convergence, _dmft_weiss_field, get_gloc
 
 logger = logging.getLogger(__name__)
 
@@ -80,8 +80,27 @@ def dmft_loop(
         h_loc[o1, o2] * c_dag(spin, o1) * c(spin, o2) for spin, o1, o2 in product(spins, orbs, orbs)
     )
 
+    ust = 0
+    jh = 0
+    jx = 0
+    jp = 0
+
     # Interaction part
-    hamiltonian += -h.hubbard_int_orbital_basis[0] * sum(n("up", o) * n("dn", o) for o in orbs)
+    hamiltonian += h.hubbard_int_orbital_basis[0] * sum(n("up", o) * n("dn", o) for o in orbs)
+    hamiltonian += ust * sum(
+        int(o1 != o2) * n("up", o1) * n("dn", o2) for o1, o2 in product(orbs, orbs)
+    )
+    hamiltonian += (ust - jh) * sum(
+        int(o1 < o2) * n(s, o1) * n(s, o2) for s, o1, o2 in product(spins, orbs, orbs)
+    )
+    hamiltonian -= jx * sum(
+        int(o1 != o2) * c_dag("up", o1) * c("dn", o1) * c_dag("dn", o2) * c("up", o2)
+        for o1, o2 in product(orbs, orbs)
+    )
+    hamiltonian += jp * sum(
+        int(o1 != o2) * c_dag("up", o1) * c_dag("dn", o1) * c("dn", o2) * c("up", o2)
+        for o1, o2 in product(orbs, orbs)
+    )
 
     # Matrix dimensions of eps and V: 3 orbitals x 2 bath states
     eps = np.array([[-1.0, -0.5, 0.5, 1.0] for _ in range(tbl.n_orbitals)])
@@ -119,8 +138,6 @@ def dmft_loop(
         bath_fitting_params=fit_params,
     )
 
-    gooditer = 0
-    g0_prev = np.zeros((2, 2 * n_iw, tbl.n_orbitals, tbl.n_orbitals), dtype=complex)
     for iloop in range(max_iter):
         print(f"\nLoop {iloop + 1} of {max_iter}")
 
@@ -151,39 +168,11 @@ def dmft_loop(
 
         # Check convergence of the Weiss field
         g0 = np.asarray([g0_iw.data, g0_an_iw.data])
-        errvec = np.real(np.sum(abs(g0 - g0_prev), axis=1) / np.sum(abs(g0), axis=1))
-        # First iteration
-        if iloop == 0:
-            errvec = np.ones_like(errvec)
-        errmin, err, errmax = np.min(errvec), np.average(errvec), np.max(errvec)
-
-        g0_prev = np.copy(g0)
-
-        if err < epsilon:
-            gooditer += 1  # Increase good iterations count
-        else:
-            gooditer = 0  # Reset good iterations count
-
-        conv_bool = ((err < epsilon) and (gooditer > n_success) and (iloop < max_iter)) or (
-            iloop >= max_iter
-        )
+        # Check convergence of the Weiss field
+        g0 = np.asarray([g0_iw.data, g0_an_iw.data])
+        err, converged = _check_convergence(g0, epsilon, n_success, max_iter)
 
-        # Print convergence message
-        if iloop < max_iter:
-            if errvec.size > 1:
-                print(f"max error={errmax:.6e}")
-            print("    " * (errvec.size > 1) + f"error={err:.6e}")
-            if errvec.size > 1:
-                print(f"min error={errmin:.6e}")
-        else:
-            if errvec.size > 1:
-                print(f"max error={errmax:.6e}")
-            print("    " * (errvec.size > 1) + f"error={err:.6e}")
-            if errvec.size > 1:
-                print(f"min error={errmin:.6e}")
-            print(f"Not converged after {max_iter} iterations.")
-
-        if conv_bool:
+        if converged:
             break
 
     return solver