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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-10 05:33:30 +01:00
qp2/src/two_body_rdm
2023-10-06 15:36:38 +02:00
..
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 improved casscf and added README.rst 2023-10-06 15:36:38 +02:00
state_av_full_orb_2_rdm.irp.f OpenMP in MO optimization 2023-08-22 10:49:59 +02:00
test_2_rdm.irp.f improved casscf and added README.rst 2023-10-06 15:36:38 +02:00
two_e_dm_mo.irp.f OpenMP in MO optimization 2023-08-22 10:49:59 +02:00

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