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Code Releases Activity
qp2/src
History
Anthony Scemama 3d70b0f9c2 Deterministic PT2 for < 1000 dets
2019-05-28 15:39:09 +02:00
..
ao_basis
Develop (#15)
2019-03-07 16:29:06 +01:00
ao_one_e_ints
Warnings in documentation
2019-01-29 17:09:08 +01:00
ao_two_e_erf_ints
added missing dependency inao_two_e_erf_ints/two_e_integrals_erf.irp.f
2019-05-27 15:17:10 +02:00
ao_two_e_ints
modified stuffs
2019-05-23 16:06:37 +02:00
aux_quantities
added the definition of the input density in the AO basis
2019-04-09 00:10:01 +02:00
becke_numerical_grid
added some stuffs for getting the bielec integrals
2019-05-20 08:54:39 +02:00
bitmask
modified core_inact_act_virt.irp.f
2019-05-10 16:00:04 +02:00
cipsi
Deterministic PT2 for < 1000 dets
2019-05-28 15:39:09 +02:00
cis
added check_sym
2019-04-26 17:32:52 +02:00
cisd
added check_sym
2019-04-26 17:31:15 +02:00
davidson
Error msg
2019-05-15 11:16:59 +02:00
davidson_dressed
Initial commit
2019-01-25 11:39:31 +01:00
davidson_undressed
Initial commit
2019-01-25 11:39:31 +01:00
density_for_dft
added the definition of the input density in the AO basis
2019-04-09 00:10:01 +02:00
determinants
Deterministic PT2 for < 1000 dets
2019-05-28 15:39:09 +02:00
dft_keywords
Develop (#10)
2019-02-22 19:19:58 +01:00
dft_one_e
Develop (#15)
2019-03-07 16:29:06 +01:00
dft_utils_in_r
added some stuffs for getting the bielec integrals
2019-05-20 08:54:39 +02:00
dft_utils_one_e
fixed h_core energy for multistate
2019-03-08 16:14:43 +01:00
dressing
Initial commit
2019-01-25 11:39:31 +01:00
dummy
Develop (#15)
2019-03-07 16:29:06 +01:00
electrons
Initial commit
2019-01-25 11:39:31 +01:00
ezfio_files
Develop (#10)
2019-02-22 19:19:58 +01:00
fci
Removed Core from qp_run
2019-03-13 14:44:21 +01:00
functionals
Develop (#15)
2019-03-07 16:29:06 +01:00
generators_cas
Initial commit
2019-01-25 11:39:31 +01:00
generators_full
Initial commit
2019-01-25 11:39:31 +01:00
hartree_fock
Develop (#10)
2019-02-22 19:19:58 +01:00
iterations
Develop (#10)
2019-02-22 19:19:58 +01:00
kohn_sham
Develop (#10)
2019-02-22 19:19:58 +01:00
kohn_sham_rs
Develop (#15)
2019-03-07 16:29:06 +01:00
mo_basis
Doc'
2019-03-13 15:56:44 +01:00
mo_guess
Initial commit
2019-01-25 11:39:31 +01:00
mo_one_e_ints
Mono -> Single
2019-02-04 23:51:09 +01:00
mo_two_e_erf_ints
Initial commit
2019-01-25 11:39:31 +01:00
mo_two_e_ints
Initial commit
2019-01-25 11:39:31 +01:00
mpi
Initial commit
2019-01-25 11:39:31 +01:00
nuclei
fixed bug for dummy atoms X
2019-03-27 12:56:32 +01:00
perturbation
Develop (#10)
2019-02-22 19:19:58 +01:00
pseudo
Initial commit
2019-01-25 11:39:31 +01:00
psiref_cas
Initial commit
2019-01-25 11:39:31 +01:00
psiref_utils
Initial commit
2019-01-25 11:39:31 +01:00
scf_utils
Doc'
2019-03-13 15:56:44 +01:00
selectors_cassd
Warnings in documentation
2019-01-29 17:09:08 +01:00
selectors_full
Initial commit
2019-01-25 11:39:31 +01:00
selectors_utils
Initial commit
2019-01-25 11:39:31 +01:00
single_ref_method
Initial commit
2019-01-25 11:39:31 +01:00
tools
added rotate mos
2019-05-09 23:58:36 +02:00
utils
Initial commit
2019-01-25 11:39:31 +01:00
zmq
Fixed davidson ZMQ termination
2019-02-05 18:44:03 +01:00
README.rst
Initial commit
2019-01-25 11:39:31 +01:00

README.rst 

==========================
The core modules of the QP
==========================