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Anthony Scemama
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act_2_rdm.irp.f | ||
example.irp.f | ||
EZFIO.cfg | ||
full_orb_2_rdm.irp.f | ||
io_two_rdm.irp.f | ||
NEED | ||
print_e_components.irp.f | ||
README.rst | ||
state_av_act_2rdm.irp.f | ||
state_av_full_orb_2_rdm.irp.f | ||
test_2_rdm.irp.f | ||
two_e_dm_mo.irp.f |
============ two_body_rdm ============ Contains the two rdms $\alpha\alpha$, $\beta\beta$ and $\alpha\beta$ stored as arrays, with pysicists notation, consistent with the two-electron integrals in the MO basis.