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A framework for propagating the time dependent Schrödinger equation (TDSE) written in Python/C++
nepstad/pyprop
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The Core folder contains the core c++ routines. Make will build a python
extension module from these sources, and put the output in ./pyprop/Core/_Core.so.
To build pyprop, be sure to read INSTALL, and install all prerequisites.
Then, copy Makefile.platform.example to Makefile.platform
cp Makefile.platform.example Makefile.platform
This makefile can then be customized to suit your needs (set up optimization
flags, support for other compilers/mpi-libraries, custom include paths etc.)
when the makefile is to your liking, run make in the main directory, to build
the extension module. The output library will be put in the folder
./pyprop/core/
where it will automatically be imported into python when you import pyprop
----------------------------------------------------------------------------
To use pyprop, put the root folder in your $PYTHONPATH, start python
and run
import pyprop
prop = pyprop.LoadPropagator("config.ini")
prop.SetupStep()
if you have done changes to the python files in the stage folder, you can
reload the pyprop module by typing "pyprop = reload(pyprop)" in your
python interpreter.
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A framework for propagating the time dependent Schrödinger equation (TDSE) written in Python/C++
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