v0.2.2 (#11)

* bug fix: wrong sign in kinetic operator

docs/source/conf.py

@@ -24,7 +24,8 @@
 author = "Sascha Vowe, Bastian Leykauf"
 
 # The full version, including alpha/beta/rc tags
-release = "0.2.1"
+
+release = "0.2.2"
 
 
 # -- General configuration ---------------------------------------------------

pytalises/propagator.py

@@ -208,7 +208,7 @@ def nondiag_potential_prop(self, delta_t):
  "xyzij,xyzj,xyzkj,xyzk->xyzi",
  self.V_eval_array,
  ne.evaluate(
- "exp(1j*eigval*delta_t)",
+ "exp(-1j*eigval*delta_t)",
  local_dict={"eigval": self.V_eval_eigval_array, "delta_t": delta_t},
  ),
  np.conjugate(self.V_eval_array),
@@ -231,7 +231,7 @@ def diag_potential_prop(self, delta_t):
  np.einsum(
  "xyzii,xyzi->xyzi",
  ne.evaluate(
- "exp(1j*V*delta_t)",
+ "exp(-1j*V*delta_t)",
  local_dict={"V": self.V_eval_array, "delta_t": delta_t},
  ),
  self.psi._amp,
@@ -252,7 +252,7 @@ def kinetic_prop(self, delta_t):
  np.einsum(
  "xyz,xyzi->xyzi",
  ne.evaluate(
- "exp(1j*alpha*delta_t*(kx**2+ky**2+kz**2))",
+ "exp(-1j*alpha*delta_t*(kx**2+ky**2+kz**2))",
  local_dict={
  "kx": self.psi.kmesh[0],
  "ky": self.psi.kmesh[1],

setup.py

@@ -5,7 +5,8 @@
 
 setup(
  name="pytalises",
- version="0.2.1",
+ version="0.2.2",
+
  description="""
  TALISES (This Ain't a LInear Schrödinger Equation Solver) is an easy-to-use Python implementation
  of the Split-Step Fourier Method, for numeric calculation of a wave function's time-propagation