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qp2/src/two_body_rdm
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eginer c58bf2aa8f Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-02-15 18:05:50 +01:00
..
EZFIO.cfg removed useless arrays for two_rdm 2021-01-07 14:24:44 +01:00
NEED still cleaning in two_body_rdm 2020-03-20 14:30:46 +01:00
README.rst fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm 2020-04-02 14:22:01 +02:00
act_2_rdm.irp.f updated DOC for correct normalization of two-rdms 2023-02-27 17:48:42 +01:00
act_2_transition_rdm.irp.f removed the systematic save of MOs in casscf 2024-02-15 16:46:05 +01:00
example.irp.f added transition two rdm 2024-02-10 12:48:29 +01:00
full_orb_2_rdm.irp.f updated DOC for correct normalization of two-rdms 2023-02-27 17:48:42 +01:00
io_two_rdm.irp.f added transition two rdm 2024-02-10 12:48:29 +01:00
state_av_act_2rdm.irp.f improved casscf and added README.rst 2023-10-06 15:36:38 +02:00
state_av_full_orb_2_rdm.irp.f cas_ful -> cas_full 2023-11-11 16:13:23 +01:00
test_2_rdm.irp.f added transition two rdm 2024-02-10 12:48:29 +01:00
two_e_dm_mo.irp.f OpenMP in MO optimization 2023-08-22 10:49:59 +02:00

README.rst 

============
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.