Clean output working 4-component algorithm for 1 and 2 electrons strs#62
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QuantumJacopo137 wants to merge 1 commit intoMRChemSoft:masterfrom
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Clean output working 4-component algorithm for 1 and 2 electrons strs#62QuantumJacopo137 wants to merge 1 commit intoMRChemSoft:masterfrom
QuantumJacopo137 wants to merge 1 commit intoMRChemSoft:masterfrom
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95% of the files here should be removed. This should only contain the python code and possibly some scripts and one input template. Everything else should be removed. |
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This is a version of the ReMRChem for 4-component D and D2 algorithm, using a fermi-dirac nuclear distribution so to compare with a GRASP reference. I cleaned up the output and debug prints, also adding some instructions on the README for usage.