qupled 1.1.0__tar.gz → 1.2.0__tar.gz

{qupled-1.1.0 → qupled-1.2.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: qupled
-Version: 1.1.0
+Version: 1.2.0
 Summary: qupled: a package to investigate quantum plasmas via the dielectric formalism
 Author-email: Federico Lucco Castello <federico.luccocastello@gmail.com>
 License-Expression: GPL-3.0-or-later
@@ -60,6 +60,9 @@ More detailed information on the package together with a list of examples is ava
 Qupled has been used in the following publications:
 
 <ol>
+  <li>
+   <a href="https://onlinelibrary.wiley.com/doi/10.1002/ctpp.70014">Tolias, P., Kalkavouras, F., Dornheim, T.  &#38; Lucco Castello, F. (2025). Dynamic Properties of the Warm Dense Uniform Electron Gas With the qSTLS Dielectric Scheme. <i>Contributions to Plasma Physics</i>, 0:e70014</a>
+  </li>
   <li>
     <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.109.125134">Tolias, P., Lucco Castello, F., Kalkavouras, F., &#38; Dornheim, T. (2024). Revisiting the Vashishta-Singwi dielectric scheme for the warm dense uniform electron fluid. <i>Physical Review B</i>, <i>109</i>(12)</a>
   </li>

{qupled-1.1.0 → qupled-1.2.0}/README.md

@@ -30,6 +30,9 @@ More detailed information on the package together with a list of examples is ava
 Qupled has been used in the following publications:
 
 <ol>
+  <li>
+   <a href="https://onlinelibrary.wiley.com/doi/10.1002/ctpp.70014">Tolias, P., Kalkavouras, F., Dornheim, T.  &#38; Lucco Castello, F. (2025). Dynamic Properties of the Warm Dense Uniform Electron Gas With the qSTLS Dielectric Scheme. <i>Contributions to Plasma Physics</i>, 0:e70014</a>
+  </li>
   <li>
     <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.109.125134">Tolias, P., Lucco Castello, F., Kalkavouras, F., &#38; Dornheim, T. (2024). Revisiting the Vashishta-Singwi dielectric scheme for the warm dense uniform electron fluid. <i>Physical Review B</i>, <i>109</i>(12)</a>
   </li>

{qupled-1.1.0 → qupled-1.2.0}/dev/requirements-apt.txt

@@ -4,7 +4,6 @@ libboost-all-dev
 libopenmpi-dev
 libgsl-dev
 libomp-dev
-libfmt-dev
 python3-dev
 libsqlite3-dev
 libsqlitecpp-dev

{qupled-1.1.0 → qupled-1.2.0}/dev/requirements-brew.txt

@@ -3,7 +3,6 @@ brew "cmake"
 brew "gsl"
 brew "libomp"
 brew "open-mpi"
-brew "fmt"
 brew "boost-python3"
 brew "sqlite"
 brew "sqlitecpp"

{qupled-1.1.0 → qupled-1.2.0}/docs/introduction.rst

@@ -56,13 +56,13 @@ For linux distributions all these dependencies can be installed with
 
 .. code-block:: console
 
-   sudo apt-get install -y cmake libboost-all-dev libopenmpi-dev libgsl-dev libomp-dev libfmt-dev python3-dev libsqlite3-dev libsqlitecpp-dev
+   sudo apt-get install -y cmake libboost-all-dev libopenmpi-dev libgsl-dev libomp-dev python3-dev libsqlite3-dev libsqlitecpp-dev
 
 For macOS they can be installed directly from homebrew
 
 .. code-block:: console
 
-   brew install cmake gsl libomp openmpi fmt boost-python3 sqlite sqlitecpp
+   brew install cmake gsl libomp openmpi boost-python3 sqlite sqlitecpp
 
 Install with pip
 ~~~~~~~~~~~~~~~~

{qupled-1.1.0 → qupled-1.2.0}/docs/qupled.rst

@@ -56,7 +56,7 @@ After the solution is completed the results are stored in an object :obj:`qupled
 and written to the output database.
 
 .. autoclass:: qupled.rpa.Rpa
-    :inherited-members:
+    :show-inheritance:
     :members:
 
 .. autoclass:: qupled.rpa.Input	       
@@ -73,7 +73,7 @@ After the solution is completed the results are stored in an object :obj:`qupled
 and written to the output database.
 
 .. autoclass:: qupled.stls.Stls
-    :inherited-members:
+    :show-inheritance:
     :members:
 
 .. autoclass:: qupled.stls.Input	       
@@ -98,7 +98,7 @@ After the solution is completed the results are stored in an object :obj:`qupled
 and written to the output database.
 
 .. autoclass:: qupled.stlsiet.StlsIet
-    :inherited-members:
+    :show-inheritance:
     :members:
 
 .. autoclass:: qupled.stlsiet.Input	       
@@ -109,6 +109,10 @@ and written to the output database.
     :show-inheritance:
     :members:
 
+.. autoclass:: qupled.stlsiet.Guess
+    :members:
+    :exclude-members: to_native
+
 VSStls scheme
 ~~~~~~~~~~~~~
 
@@ -119,7 +123,7 @@ After the solution is completed the results are stored in an object :obj:`qupled
 and written to the output database.
 
 .. autoclass:: qupled.vsstls.VSStls
-    :inherited-members:
+    :show-inheritance:
     :members:
     :exclude-members: get_free_energy_integrand
 
@@ -148,7 +152,7 @@ After the solution is completed the results are stored in an object :obj:`qupled
 and written to the output database.
 
 .. autoclass:: qupled.esa.ESA
-    :inherited-members:
+    :show-inheritance:
     :members:
 
 .. autoclass:: qupled.esa.Input	       
@@ -168,21 +172,13 @@ After the solution is completed the results are stored in an object :obj:`qupled
 and written to the output database.
 
 .. autoclass:: qupled.qstls.Qstls
-    :inherited-members:
+    :show-inheritance:
     :members:
     :exclude-members: find_fixed_adr_in_database
 
 .. autoclass:: qupled.qstls.Input	       
     :show-inheritance:
     :members:
-      
-.. autoclass:: qupled.qstls.Result
-    :show-inheritance:
-    :members:
-       
-.. autoclass:: qupled.qstls.Guess
-    :members:
-    :exclude-members: to_native
 
 Qstls-IET scheme
 ~~~~~~~~~~~~~~~~
@@ -195,17 +191,13 @@ After the solution is completed the results are stored in an object :obj:`qupled
 and written to the output database.
 
 .. autoclass:: qupled.qstlsiet.QstlsIet
-    :inherited-members:
+    :show-inheritance:
     :members:
     :exclude-members: find_fixed_adr_in_database
 
 .. autoclass:: qupled.qstlsiet.Input	       
     :show-inheritance:
     :members:
-      
-.. autoclass:: qupled.qstlsiet.Result
-    :show-inheritance:
-    :members:
 
 QVSStls scheme
 ~~~~~~~~~~~~~~~~
@@ -216,17 +208,13 @@ called :obj:`qupled.qvsstls.Input`. After the solution is completed the results
 object :obj:`qupled.qvsstls.Result` and written to the output database.
 
 .. autoclass:: qupled.qvsstls.QVSStls
-    :inherited-members:
+    :show-inheritance:
     :members:
     :exclude-members: get_free_energy_integrand
 
 .. autoclass:: qupled.qvsstls.Input	       
     :show-inheritance:
     :members:
-      
-.. autoclass:: qupled.qvsstls.Result
-    :show-inheritance:
-    :members:
 
 Output database
 ---------------

{qupled-1.1.0 → qupled-1.2.0}/examples/docs/solve_quantum_schemes.py

@@ -12,6 +12,7 @@ inputs.threads = 16
 
 # Solve the QSTLS scheme
 scheme.compute(inputs)
+print(scheme.results.uint)
 
 # Define a QstlsIet object to solve the QSTLS-IET scheme
 scheme = qstlsiet.QstlsIet()

{qupled-1.1.0 → qupled-1.2.0}/examples/readme/create_cover.py

@@ -81,30 +81,28 @@ def create_one_svg_file(darkmode: bool, scheme: qstls.Qstls, error: np.array):
 
 def solve_qstls(guess_run_id: int):
     scheme = qstls.Qstls()
-    rs = 15.0
-    theta = 1.0
-    inputs = qstls.Input(rs, theta)
+    inputs = qstls.Input(coupling=15.0, degeneracy=1.0)
     inputs.mixing = 0.3
     inputs.resolution = 0.1
     inputs.cutoff = 10
     inputs.matsubara = 16
     inputs.threads = 16
     inputs.iterations = 0
-    adr_file = f"adr_fixed_theta{theta:.3f}_matsubara{inputs.matsubara}_QSTLS.bin"
     inputs.guess = (
         scheme.get_initial_guess(guess_run_id)
         if guess_run_id is not None
         else inputs.guess
     )
-    inputs.fixed = adr_file if os.path.exists(adr_file) else inputs.fixed
     scheme.compute(inputs)
     return scheme
 
 
 def plot_density_response(plt: plt, scheme: qstls.Qstls, settings: PlotSettings):
     results = scheme.results
-    results.idr[results.idr == 0.0] = 1.0
-    dr = np.divide(results.adr, results.idr)
+    inputs = scheme.inputs
+    wvg_squared = results.wvg[:, np.newaxis] ** 2
+    denominator = wvg_squared + inputs.coupling * (results.idr - results.adr)
+    dr = results.idr * wvg_squared / denominator
     plt.subplot(2, 2, 3)
     parameters = np.array([0, 1, 2, 3, 4])
     numParameters = parameters.size
@@ -124,7 +122,7 @@ def plot_density_response(plt: plt, scheme: qstls.Qstls, settings: PlotSettings)
     plt.xlim(0, settings.xlim)
     plt.xlabel("Wave-vector", fontsize=settings.labelsz)
     plt.title("Density response", fontsize=settings.labelsz, fontweight="bold")
-    plt.legend(fontsize=settings.ticksz, loc="lower right")
+    plt.legend(fontsize=settings.ticksz, loc="upper right")
     plt.xticks(fontsize=settings.ticksz)
     plt.yticks(fontsize=settings.ticksz)