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Module for two-electron calculations with Pyprop
nepstad/pyprop-helium
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Helium, a Pyprop package ======================== This package contains modules for performing 5(6)-dimensional calculations with Helium-like systems. Time stepping, eigenstate finder and final state analysis functionality is provided. Getting started --------------- 1) Create symlink to Pyprop location ln -s /path/to/pyprop pyprop 2) Configure makefiles for local environment cd helium cp Makefile.platform.example Makefile.platform Edit Makefile.platform, change it to reflect your local environment. 3) Compile all the Helium C++ libraries make 4) Create a package configuration cp siteconfig-example.py siteconfig.py edit siteconfig.py The file locations in siteconfig.py are used to fetch/store bound states and single particle data, and should be set accordingly. For examples of use of the Helium package, take a look in the example/ subfolder. Package structure ----------------- doc/ Documentation example/ A few simple examples (in progress) helium/ __init__.py siteconfig-example.py siteconfig.py utils.py analysis/ Stuff related to analysis of wavefunction core/ Potentials and other core functionality eigenvalues/ Finding eigenpairs propagation/ Time propagation propagation.py Control code for time propagation tasks.py Common propagation tasks namecontroller/ Generate names for data files
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