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QuantumPackage/src/casscf
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Emmanuel Giner LCT 7df2c2a20c trying to do stuffs in multi state rdms
2019-07-01 18:30:23 +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 CASSCF works 2019-06-26 00:58:17 +02:00
bielec.irp.f CASSCF works 2019-06-26 00:58:17 +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 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 CAS-CI works 2019-06-24 15:37:09 +02:00
get_energy.irp.f trying to do stuffs in multi state rdms 2019-07-01 18:30:23 +02:00
gradient.irp.f CASSCF works 2019-06-26 00:58:17 +02:00
hessian.irp.f CASSCF works 2019-06-26 00:58:17 +02:00
mcscf_fock.irp.f More cleaning 2019-06-25 19:10:50 +02:00
natorb.irp.f CASSCF works 2019-06-26 00:58:17 +02:00
NEED added the RDMS 2019-06-27 18:23:28 +02:00
neworbs.irp.f Fixed small bugs 2019-06-27 23:06:35 +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 CASSCF works 2019-06-26 00:58:17 +02:00

README.rst 

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

|CASSCF| program with the CIPSI algorithm.