update Release note

TB2J/mycfr.py

@@ -40,6 +40,10 @@ def prepare_poles(self):
             np.real(self.poles) > 0, 4.0j / self.beta * residules, 0.0
         )
 
+        # print the poles and the weights
+        for i in range(len(self.poles)):
+            print("Pole: ", self.poles[i], "Weight: ", self.weights[i])
+
         # add a point to the poles: 1e10j
         self.path = 1j / self.poles * kb * self.T
         self.path = np.concatenate((self.path, [self.Rinf * 1j]))
@@ -50,9 +54,9 @@ def prepare_poles(self):
         # self.weights = np.concatenate((self.weights, [00.0]))
         # zeros moment is 1j * R * test_gf(1j * R), but the real part of it will be taken. In contrast to the other part, where the imaginary part is taken.
 
-    def integrate(self, gf_vals, imag=False):
+    def integrate_values(self, gf_vals, imag=False):
         if imag:
-            return np.imag(gf_vals @ self.weights)
+            return np.imag(gf_vals @ self.weights) * np.pi / 2
         else:
             return gf_vals @ self.weights
 

TB2J/thetaphi.py

@@ -0,0 +1,16 @@
+import numpy as np
+
+
+def theta_phi_even_spaced(n):
+    """
+    Return n evenly spaced theta and phi values in the ranges [0, pi] and [0, 2*pi] respectively.
+    """
+    phis = []
+    thetas = []
+    for i in range(n):
+        phi = 2 * np.pi * i / n
+        phis.append(phi)
+        r = np.sin(np.pi * i / n)
+        theta = np.arccos(1 - 2 * r)
+        thetas.append(theta)
+    return thetas, phis

docs/src/ReleaseNotes.md

@@ -1,7 +1,23 @@
 ## Release Notes
 ------------------------------------------------------------------------
-#### v0.10.0 September 1, 2024
+
+#### Current development version (v1.0.0-alpha) 
+These are the new features and changes  not yet included in the official release.
+
 - Computing MAE and single-ion anisotropy is now possible with the ABACUS and SIESTA interfaces. 
+This currently requires an non-official SIESTA branch which can seperate the spin-orbit coupling and the exchange-correlation Hamiltonian. (see this MR: https://gitlab.com/siesta-project/siesta/-/merge\_requests/309)
+
+- The full implementation of the magnon band structure from the linear spin wave theory. (Thanks to Andres Tellez Mora and Aldo Romero!) 
+
+- An improved method of the downfolding method which implements the ligand correction to the exchange based on the Wannier function method. This requires the updated version of LaWaF (https://github.com/mailhexu/lawaf) and the updated version of the TB2J\_downfold.py script.
+
+- There is a major refractoring of the interface to the DFT codes. The parsing of the electron Hamiltonian from the DFT codes are now in a separate python package called HamiltonIO (github.com/mailhexu/HamiltonIO). This package is used by TB2J but is made general to be used with other packages too.
+
+
+#### v0.11.0 October 10, 2024
+- Allowing to symmetrize the exchange according to the crystal symmetry with the TB2J\_symmetrize.py script. Note that the spin order is not considered in this symmetrization process. 
+
+#### v0.10.0 September 1, 2024
 - Improved orbital-decomposition to the ABACUS interface. 
 - Allow computing anisotropic J and DMI without three or more calculations within ABACUS and SIESTA interfaces.