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qp2/src/casscf
History
Emmanuel Giner 919662ee0b beginning to rewrite two_rdm
2019-07-04 16:16:57 +02:00
..
bavard.irp.f Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf 2019-06-28 01:16:12 +02:00
bielec_natorb.irp.f OpenMP in 4idx 2019-07-03 21:38:40 +02:00
bielec.irp.f OpenMP in bielec construction 2019-07-03 21:48:01 +02:00
casscf.irp.f improvement in casscf with CISD, CISDTQ and so on 2019-07-04 00:40:02 +02:00
change_bitmasks.irp.f improvement in casscf with CISD, CISDTQ and so on 2019-07-04 00:40:02 +02:00
cipsi_routines.irp.f improvement in casscf with CISD, CISDTQ and so on 2019-07-04 00:40:02 +02:00
cisd_routine.irp.f improvement in casscf with CISD, CISDTQ and so on 2019-07-04 00:40:02 +02:00
cisdtq_routine.irp.f improvement in casscf with CISD, CISDTQ and so on 2019-07-04 00:40:02 +02:00
class.irp.f CAS-CI with no vvvv 2019-06-24 15:32:26 +02:00
densities.irp.f renamed two-rdm for explicit separation between all states and state average 2019-07-01 17:49:31 +02:00
det_manip.irp.f Optimized 1rdm 2019-06-26 01:43:16 +02:00
driver_optorb.irp.f CASSCF works 2019-06-26 00:58:17 +02:00
EZFIO.cfg improvement in casscf with CISD, CISDTQ and so on 2019-07-04 00:40:02 +02:00
get_energy.irp.f beginning to rewrite two_rdm 2019-07-04 16:16:57 +02:00
gradient.irp.f Merge branch 'casscf' into dev-lct 2019-07-04 14:28:34 +02:00
h_apply.irp.f improvement in casscf with CISD, CISDTQ and so on 2019-07-04 00:40:02 +02:00
hessian.irp.f n_core -> n_core_inactive 2019-07-02 22:52:47 +02:00
mcscf_fock.irp.f n_core -> n_core_inactive 2019-07-02 22:52:47 +02:00
natorb.irp.f n_core -> n_core_inactive 2019-07-02 22:52:47 +02:00
NEED improvement in casscf with CISD, CISDTQ and so on 2019-07-04 00:40:02 +02:00
neworbs.irp.f Merge branch 'casscf' into dev-lct 2019-07-04 14:28:34 +02:00
README.rst CAS-CI with no vvvv 2019-06-24 15:32:26 +02:00
save_energy.irp.f CAS-CI works 2019-06-24 15:37:09 +02:00
tot_en.irp.f n_core -> n_core_inactive 2019-07-02 22:52:47 +02:00

README.rst 

======
casscf
======

|CASSCF| program with the CIPSI algorithm.