LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity
16955745f4
qp2/src/two_body_rdm
History
eginer 8515fcf93f updated DOC for correct normalization of two-rdms
2023-02-27 17:48:42 +01:00
..
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 changed the read/write two_rdm 2021-01-07 14:20:11 +01:00
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.