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65a5b87a43
qp2/src/two_body_rdm
History
Emmanuel Giner LCT 65a5b87a43 put the correct weight in the 2RDM
2019-10-25 01:30:30 +02:00
..
ab_only_routines.irp.f beginning to rewrite two_rdm 2019-07-04 16:16:57 +02:00
all_2rdm_routines.irp.f bug fixed in openmp 2 rdms 2019-07-04 18:04:43 +02:00
all_states_2_rdm.irp.f beginning to rewrite two_rdm 2019-07-04 16:16:57 +02:00
all_states_routines.irp.f bug fixed in openmp 2 rdms 2019-07-04 18:04:43 +02:00
NEED added the RDMS 2019-06-27 18:23:28 +02:00
orb_range_2_rdm_openmp.irp.f put the correct weight in the 2RDM 2019-10-25 01:30:30 +02:00
orb_range_2_rdm.irp.f put the correct weight in the 2RDM 2019-10-25 01:30:30 +02:00
orb_range_routines_openmp.irp.f compiles 2019-07-05 15:48:31 +02:00
orb_range_routines.irp.f bug fixed in openmp 2 rdms 2019-07-04 18:04:43 +02:00
README.rst comments 2019-06-29 17:34:20 +02:00
routines_compute_2rdm_all_states.irp.f trying to do stuffs in multi state rdms 2019-07-01 18:30:23 +02:00
routines_compute_2rdm_orb_range_openmp.irp.f bug fixed in openmp 2 rdms 2019-07-04 18:04:43 +02:00
routines_compute_2rdm_orb_range.irp.f two rdm seems to work with buffer, ready for openmp 2019-07-04 17:34:56 +02:00
routines_compute_2rdm.irp.f added documentation for the two-rdm 2019-06-29 17:29:32 +02:00
two_rdm.irp.f beginning to rewrite two_rdm 2019-07-04 16:16:57 +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.