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qp2/src/casscf
History
Emmanuel Giner LCT 7ea6226a47 Merge branch 'dev' into cleaning_dft
2020-03-31 19:03:41 +02:00
..
50.casscf.bats
added EZFIO.cfg and test file for casscf
2019-10-28 16:11:23 +01:00
bavard.irp.f
the casscf adapts
2019-10-23 02:42:17 +02:00
bielec_natorb.irp.f
Properly ordered natural MOs
2019-07-04 00:22:44 +02:00
bielec.irp.f
Fast 4-idx transformation
2019-07-05 23:54:08 +02:00
casscf.irp.f
state average works
2019-10-25 17:31:09 +02:00
class.irp.f
CAS-CI with no vvvv
2019-06-24 15:32:26 +02:00
densities.irp.f
Bug seems fixed in casscf ... ?
2020-03-25 16:13:26 +01:00
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
the casscf adapts
2019-10-23 02:42:17 +02:00
get_energy.irp.f
renamed two rdm in casscf
2020-03-22 18:18:18 +01:00
grad_old.irp.f
state average works
2019-10-25 17:31:09 +02:00
gradient.irp.f
state average works
2019-10-25 17:31:09 +02:00
hessian.irp.f
fixed casscf
2019-10-21 19:35:08 +02:00
mcscf_fock.irp.f
n_core -> n_core_inactive
2019-07-02 22:52:47 +02:00
MORALITY
working ...
2019-10-23 00:11:55 +02:00
natorb.irp.f
Working on fast integrals
2019-07-05 18:50:22 +02:00
NEED
fixed casscf
2019-10-21 19:35:08 +02:00
neworbs.irp.f
tunning the neworbs
2019-10-23 02:50:11 +02:00
README.rst
CAS-CI with no vvvv
2019-06-24 15:32:26 +02:00
reorder_orb.irp.f
removed generators bitmaks, and casscf with not continuous orbital windows is working
2019-10-24 19:02:42 +02:00
save_energy.irp.f
CAS-CI works
2019-06-24 15:37:09 +02:00
superci_dm.irp.f
cleaned some dirty non ascii character
2020-03-31 18:40:20 +02:00
swap_orb.irp.f
state average works
2019-10-25 17:31:09 +02:00
test_pert_2rdm.irp.f
fixed generators problem for cisd in casscf
2019-07-15 15:47:48 +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.