scemama/qp_plugins_scemama
1
0
Fork 0
mirror of https://gitlab.com/scemama/qp_plugins_scemama.git synced 2025-03-16 21:56:45 +01:00
Code Issues Releases Wiki Activity
qp_plugins_scemama/devel/casscf
History
Emmanuel Giner bc2ecb8b2d minor modifs in casscf
2021-07-22 23:31:08 +02:00
..
50.casscf.bats
Added CASSCF
2020-10-26 13:45:08 +01:00
bavard.irp.f
Added CASSCF
2020-10-26 13:45:08 +01:00
bielec_natorb.irp.f
Added CASSCF
2020-10-26 13:45:08 +01:00
bielec.irp.f
Added CASSCF
2020-10-26 13:45:08 +01:00
casscf.irp.f
minor modifs in casscf
2021-07-22 23:31:08 +02:00
class.irp.f
Added CASSCF
2020-10-26 13:45:08 +01:00
dav_sx_mat.irp.f
moved from touch to soft_touch state_following_casscf in casscf.irp.f
2021-07-04 17:11:43 +02:00
densities_peter.irp.f
casscf works with full integral transformation
2021-06-30 18:31:03 +02:00
densities.irp.f
casscf works with full integral transformation
2021-06-30 18:31:03 +02:00
det_manip.irp.f
Added CASSCF
2020-10-26 13:45:08 +01:00
driver_optorb.irp.f
Added CASSCF
2020-10-26 13:45:08 +01:00
EZFIO.cfg
minor modifs in casscf
2021-07-22 23:31:08 +02:00
get_energy.irp.f
Added CASSCF
2020-10-26 13:45:08 +01:00
grad_old.irp.f
Added CASSCF
2020-10-26 13:45:08 +01:00
gradient.irp.f
added the possibility to diagonalize the SXmatrix with Davidson
2021-07-02 17:46:24 +02:00
hessian_old.irp.f
changed hessian in order to better select the blocks
2021-07-02 16:02:33 +02:00
hessian.irp.f
added the possibility to diagonalize the SXmatrix with Davidson
2021-07-02 17:46:24 +02:00
mcscf_fock.irp.f
Added CASSCF
2020-10-26 13:45:08 +01:00
MORALITY
Added CASSCF
2020-10-26 13:45:08 +01:00
natorb.irp.f
Added CASSCF
2020-10-26 13:45:08 +01:00
NEED
added the possibility to diagonalize the SXmatrix with Davidson
2021-07-02 17:46:24 +02:00
neworbs.irp.f
added the possibility to have a gradient based convergence in casscf
2021-07-02 18:04:05 +02:00
README.rst
Added CASSCF
2020-10-26 13:45:08 +01:00
reorder_orb.irp.f
Added CASSCF
2020-10-26 13:45:08 +01:00
save_energy.irp.f
Added CASSCF
2020-10-26 13:45:08 +01:00
superci_dm.irp.f
Added CASSCF
2020-10-26 13:45:08 +01:00
swap_orb.irp.f
changed hessian in order to better select the blocks
2021-07-02 16:02:33 +02:00
test_pert_2rdm.irp.f
Added CASSCF
2020-10-26 13:45:08 +01:00
TODO
casscf works with full integral transformation
2021-06-30 18:31:03 +02:00
tot_en.irp.f
Added CASSCF
2020-10-26 13:45:08 +01:00

README.rst 

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

|CASSCF| program with the CIPSI algorithm.