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qp2/src/two_body_rdm
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Anthony Scemama 5b6ecfa564
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Improve thread-safety
2023-04-17 17:03:16 +02:00
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act_2_rdm.irp.f updated DOC for correct normalization of two-rdms 2023-02-27 17:48:42 +01:00
example.irp.f changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2 2023-02-27 17:42:44 +01:00
EZFIO.cfg removed useless arrays for two_rdm 2021-01-07 14:24:44 +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 Improve thread-safety 2023-04-17 17:03:16 +02:00
NEED still cleaning in two_body_rdm 2020-03-20 14:30:46 +01:00
print_e_components.irp.f removed some stuffs to clean the CIPSI module 2021-10-18 08:56:25 +02:00
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
state_av_act_2rdm.irp.f updated DOC for correct normalization of two-rdms 2023-02-27 17:48:42 +01:00
state_av_full_orb_2_rdm.irp.f updated DOC for correct normalization of two-rdms 2023-02-27 17:48:42 +01:00
test_2_rdm.irp.f beginning to introduce a factor 2 in two-rdm 2023-02-27 15:27:39 +01:00
two_e_dm_mo.irp.f factor two introduced in non active only non state average two-rdm, it works with example.irp.f 2023-02-27 15:45:09 +01:00

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.