adding fssh feature to pysurf #9
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Extension for FSSH
This reverts commit 7a1b7f9.
This reverts commit 4a26ce8.
Old branch
The charge and multiplicity are provided by the user
Interpolator
Changing the function for interpolation, there was an error
Removing some unnecessary lines of code
Changing the zero matrix to the identity matrix for the loop
Updating changes in pysurf to pysurf_fssh
New feature for LZ with NACs
Updating submit calculations
Adding a change to use the LZSH implemented in FSSH plugin only
Updating saoovqe interface and setup propagation
Adding a required file for documentation
Update README.rst
Update README.rst
Rename PySurf_FSSH_logo.001.jpeg to PySurf_FSSH_logo.jpeg
Delete docs/PySurf_FSSH_logo.jpeg
Update README.rst
Update README.rst
Ct old branch
Nose hoover ther branch
Update README.rst
Gatox patch 7 2
Ct old branch
Merge pull request #33 from gatox/gatox-patch-7-2
…ator.py to use a size-extensivity correction to ajust the velocity along the momentum
Vdf old branch
…into vdf_old_branch
Vdf old branch
Vdf old branch
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Adding fssh feature to pysurf. Also, adding bagel, open_molcas, and saoovqe interfaces and updating qchem interface.