qrotor 4.0.2__py3-none-any.whl → 4.1.0__py3-none-any.whl

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Files changed (8) hide show
  1. qrotor/_version.py +1 -1
  2. qrotor/solve.py +1 -1
  3. qrotor/system.py +3 -3
  4. {qrotor-4.0.2.dist-info → qrotor-4.1.0.dist-info}/METADATA +1 -1
  5. {qrotor-4.0.2.dist-info → qrotor-4.1.0.dist-info}/RECORD +8 -8
  6. {qrotor-4.0.2.dist-info → qrotor-4.1.0.dist-info}/WHEEL +0 -0
  7. {qrotor-4.0.2.dist-info → qrotor-4.1.0.dist-info}/licenses/LICENSE +0 -0
  8. {qrotor-4.0.2.dist-info → qrotor-4.1.0.dist-info}/top_level.txt +0 -0
qrotor/_version.py CHANGED
@@ -10,5 +10,5 @@ https://semver.org/
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  """
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- __version__ = 'v4.0.2'
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+ __version__ = 'v4.1.0'
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qrotor/solve.py CHANGED
@@ -100,7 +100,7 @@ def schrodinger(system:System) -> System:
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  system.version = __version__
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  system.runtime = time.time() - time_start
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  system.eigenvalues = eigenvalues
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- system.energy_barrier = max(V) - min(eigenvalues)
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+ system.E_activation = max(V) - min(eigenvalues)
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  # Solve excitations and tunnel splittings, assuming triplet degeneracy
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  system = excitations(system)
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  # Do we really need to save eigenvectors?
qrotor/system.py CHANGED
@@ -103,6 +103,8 @@ class System:
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  """List of `eigenvalues` grouped by energy levels, found below `potential_max`."""
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  self.deg: float = None
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  """Estimated degeneracy of the `E_levels` found below `potential_max`."""
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+ self.E_activation: float = None
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+ """Activation energy or energy barrier, from the ground torsional state to the top of the potential barrier, `max(V) - min(eigenvalues)`"""
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  self.excitations: list = []
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  """Torsional excitations, as the difference between each energy level with respect to the ground state.
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@@ -115,8 +117,6 @@ class System:
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  the mean of the eigenvalues from A and the mean of the eigenvalues from E,
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  see [R. M. Dimeo, American Journal of Physics 71, 885–893 (2003)](https://doi.org/10.1119/1.1538575).
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  """
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- self.energy_barrier: float = None
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- """Activation energy or energy barrier, from the ground torsional state to the top of the potential barrier, `max(V) - min(eigenvalues)`"""
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  self.runtime: float = None
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  """Time taken to solve the eigenvalues."""
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@@ -269,7 +269,7 @@ class System:
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  'deg': self.deg,
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  'excitations': self.excitations,
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  'splittings': self.splittings,
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- 'energy_barrier': self.energy_barrier,
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+ 'E_activation': self.E_activation,
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  'runtime': self.runtime,
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  }
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{qrotor-4.0.2.dist-info → qrotor-4.1.0.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: qrotor
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- Version: 4.0.2
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+ Version: 4.1.0
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  Summary: QRotor
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  Author: Pablo Gila-Herranz
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  Author-email: pgila001@ikasle.ehu.eus
{qrotor-4.0.2.dist-info → qrotor-4.1.0.dist-info}/RECORD RENAMED
@@ -1,20 +1,20 @@
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  qrotor/__init__.py,sha256=rG2dH4QjsVUOMBhFnv5gXs3QnrUg7fywd5pIDmMBXcQ,246
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- qrotor/_version.py,sha256=WfMOkqINoRxtl94Yz6ro_Svh85CVtVc_kBhLMclRC4g,194
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+ qrotor/_version.py,sha256=Nua4qsgx0bY8W7io9up8mEgvL_e9nuVunr--jEqP2LQ,194
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  qrotor/constants.py,sha256=l25-YHxWQPr5RFGl8e0Hpdkc0E4ER03Gj-P9Jmbqelc,3203
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  qrotor/plot.py,sha256=th6eDoTB01KaVjfH2uiKMjU4VJMfdv0yK97PwCJydKI,13479
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  qrotor/potential.py,sha256=9NyekNIMbjiRtJ8G6CtCMHX5v-g7kKC8un2x3blq-2w,18320
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  qrotor/rotate.py,sha256=Wje9Q9SFhDvizz58MzNGBwsmgV-3wN9z2SnUNTIXzeg,8107
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- qrotor/solve.py,sha256=tnkE5JYT8wW85gNbOEMgHTnzOZCb8q5xPcJbDI4uOB0,10724
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- qrotor/system.py,sha256=onY3HfY2zpRLDJUjBJRX-nJu6YH_qhnPnCW6Uyam_Ws,11453
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+ qrotor/solve.py,sha256=YkOR1SJlpk41PCNEhslv6X3wV1TWMNztT78qX3Pngf0,10722
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+ qrotor/system.py,sha256=v6BFA9Pm1HbYdfm-XrPP7iWlbcvjxX7ynGBMOxDR7yc,11447
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  qrotor/systems.py,sha256=Hcx0QvMWpaPMfC6HWpkZPPWDyHk9rxWKdAxWNnD2NMg,8184
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- qrotor-4.0.2.dist-info/licenses/LICENSE,sha256=hIahDEOTzuHCU5J2nd07LWwkLW7Hko4UFO__ffsvB-8,34523
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+ qrotor-4.1.0.dist-info/licenses/LICENSE,sha256=hIahDEOTzuHCU5J2nd07LWwkLW7Hko4UFO__ffsvB-8,34523
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  tests/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  tests/test_constants.py,sha256=YHKkPyZlzjchxxzON_VSNsQdKnpkknsFVoIA6TcUk70,399
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  tests/test_potential.py,sha256=_Vq9t9Xm59kNbyYwXlRnvKcxwL7vntD2j14W2aUtF6I,1302
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  tests/test_rotate.py,sha256=2On2d1E82hdisFC5DXpaqqYNnteX7ZP3PAnGa_oGm2M,1896
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  tests/test_solve.py,sha256=tEjLUZC7oe6LCQD5b2xf2aaK9lu-zI4lzuPXOGR2GAs,861
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  tests/test_system.py,sha256=36d-8AdoJdzq0O9_O3s8wwBPGa-M7A86YiHqhhAsCZ8,742
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- qrotor-4.0.2.dist-info/METADATA,sha256=T4uzj6bJ0bsRZ5pN5XO2i-i2SY1JoakroDGl1Za5zYU,8719
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- qrotor-4.0.2.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- qrotor-4.0.2.dist-info/top_level.txt,sha256=mLnYs07-amqX4TqbDV2_XvgdpHfgrYmzmYb7dwoh6EQ,13
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- qrotor-4.0.2.dist-info/RECORD,,
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+ qrotor-4.1.0.dist-info/METADATA,sha256=-_zFlV6XwLwo5Oxrrf8lo-srb06KI5sF1SMJCJqAVAk,8719
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+ qrotor-4.1.0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ qrotor-4.1.0.dist-info/top_level.txt,sha256=mLnYs07-amqX4TqbDV2_XvgdpHfgrYmzmYb7dwoh6EQ,13
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+ qrotor-4.1.0.dist-info/RECORD,,
{qrotor-4.0.2.dist-info → qrotor-4.1.0.dist-info}/WHEEL RENAMED
File without changes