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qp2/src/casscf
History
Anthony Scemama 1db247b27e n_core -> n_core_inactive
2019-07-02 22:52:47 +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
n_core -> n_core_inactive
2019-07-02 22:52:47 +02:00
bielec.irp.f
Cleaning in bitmasks
2019-07-02 13:13:40 +02:00
casscf.irp.f
Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf
2019-06-28 01:16:12 +02:00
class.irp.f
CAS-CI with no vvvv
2019-06-24 15:32:26 +02:00
densities.irp.f
comments
2019-06-29 17:34:20 +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
CAS-CI works
2019-06-24 15:37:09 +02:00
get_energy.irp.f
added documentation for the two-rdm
2019-06-29 17:29:32 +02:00
gradient.irp.f
n_core -> n_core_inactive
2019-07-02 22:52:47 +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
added the RDMS
2019-06-27 18:23:28 +02:00
neworbs.irp.f
n_core -> n_core_inactive
2019-07-02 22:52:47 +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.