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Add MP2 Triples and instantiate 5 and 6D Tensors #201
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As far as I see, the test coverage decreases mostly, because the newly added tensor operations for 5- and 6-dimensional tensors are not used currently... because there is nothing implemented that uses the triples 😅 |
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For ISR(3), the 2-particle ground-to-excited-state TDM, ADC(4), etc. the second-order MP triples t-amplitudes are needed.
In this PR I enabled 5 and 6 dimensional
libadcc.Tensorand instantiated the corresponding tensor operations.I added (anti-) symmetrisation for index triples and added a
make_symmetry_triplesfactory which will probably be required for a future ADC(4) implementation.Note that 5 dimensional tensors are not fully supported yet, because I did not add
make_sym_bispace_aux<5>.I also implemented the second-order MP triples as minimal use case to test the implementation.
For this purpose I regenerated the
adccandadcmanMP reference data to include thett2amplitudes.