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Time evolution binding #113

Merged
merged 15 commits into from
Nov 24, 2023
Merged

Time evolution binding #113

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8dfda5e
linked vampyr to the timeevol branch of evgeniy's fork
edinvay Oct 5, 2023
cb113e7
added _skbuild/ to .gitignore
edinvay Oct 5, 2023
557ed05
added complex apply
edinvay Oct 13, 2023
7a2b4f0
added time evolution operator in 1d
edinvay Oct 15, 2023
807c93a
minor changes to convolutions.h
edinvay Oct 15, 2023
a8a5d6b
Time evolution operator can now be imported
edinvay Oct 16, 2023
6cec322
added filter class to get filter matrices U, H0, and so on
edinvay Oct 30, 2023
42da85d
linked vampyr back to the master mrcpp branch
edinvay Nov 22, 2023
68167ae
added a time evolution test
edinvay Nov 23, 2023
1e5b673
small changes proposed by a reviewer
edinvay Nov 23, 2023
02d7ad9
def test_time_evolution():
edinvay Nov 23, 2023
a6935df
documentation
edinvay Nov 24, 2023
49aac9f
docs
edinvay Nov 24, 2023
2997fd8
docs
edinvay Nov 24, 2023
c6a7f65
removed some stuff from notebook messing with other cells
edinvay Nov 24, 2023
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3 changes: 3 additions & 0 deletions .gitignore
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Expand Up @@ -133,3 +133,6 @@ GTAGS
# Validated input files produced during testing
validated*.json
.ccls-cache


_skbuild/
2 changes: 1 addition & 1 deletion cmake/custom/fetch_mrcpp.cmake
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Expand Up @@ -18,7 +18,7 @@ else()
GIT_REPOSITORY
https://github.com/MRChemSoft/mrcpp.git
GIT_TAG
5320eb433dcea82b177f5181ce12ab89f0b04a92
8107aabe28d6e75f04d66c95a94c157731484eae
)

set(CMAKE_CXX_COMPILER ${CMAKE_CXX_COMPILER})
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1 change: 1 addition & 0 deletions docs/index.rst
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Expand Up @@ -28,6 +28,7 @@ Check out the :doc:`usage` section for further information, including how to :re
notebooks/helium_atom
notebooks/beryllium_atom
notebooks/PCMSolvent
notebooks/harmonic_oscillator_evolution

.. toctree::
:maxdepth: 2
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