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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 12:55:37 +01:00
QuantumPackage/src
2020-03-12 18:02:18 -05:00
..
ao_basis Renaming complex -> cplx 2020-03-05 09:06:29 +01:00
ao_one_e_ints Renamed variables with too long names 2020-03-05 09:00:45 +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 Renaming complex -> cplx 2020-03-05 09:06:29 +01:00
aux_quantities added the definition of the input density in the AO basis 2019-04-09 00:10:01 +02:00
becke_numerical_grid changed some radiis for DFT 2019-08-30 20:00:29 +02:00
bitmask fix bitmask for kpoint ordered MOs 2020-03-12 16:09:00 -05:00
casscf added EZFIO.cfg and test file for casscf 2019-10-28 16:11:23 +01:00
cipsi cleanup 2020-03-05 15:57:40 -06:00
cis Fixed tests 2020-02-05 11:48:44 +01:00
cisd Fixed tests 2020-02-05 11:48:44 +01:00
davidson wrong types 2020-03-06 11:09:29 -06:00
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 adding all states routines properly 2019-07-01 17:33:11 +02:00
determinants fixed wrong types 2020-03-06 09:00:30 -06:00
dft_keywords Develop (#10) 2019-02-22 19:19:58 +01:00
dft_one_e fixed bug in HF_exchange 2019-09-26 17:03:47 +02:00
dft_utils_in_r changed some radiis for DFT 2019-08-30 20:00:29 +02:00
dft_utils_one_e Merge Master (#69) 2019-10-21 16:45:00 +02:00
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 Merge pull request #76 from QuantumPackage/features_emsl 2020-02-12 14:39:15 -06:00
fci working on complex cipsi 2020-02-26 17:01:41 -06:00
functionals Develop (#15) 2019-03-07 16:29:06 +01:00
generators_cas Fixed compilation problems 2020-03-05 15:53:45 +01:00
generators_full started complex h_apply 2020-02-25 09:11:16 -06:00
hartree_fock read complex orbitals 2020-03-12 16:07:28 -05:00
iterations Printing of components of energy: 2019-06-05 15:38:05 +02:00
kohn_sham Develop (#10) 2019-02-22 19:19:58 +01:00
kohn_sham_rs Fixing tests 2020-02-05 13:11:04 +01:00
mo_basis cleanup 2020-03-05 15:57:40 -06:00
mo_guess cleanup 2020-03-05 15:57:40 -06:00
mo_one_e_ints printing 2020-03-12 18:02:03 -05:00
mo_two_e_erf_ints Initial commit 2019-01-25 11:39:31 +01:00
mo_two_e_ints wrong types 2020-03-06 11:09:29 -06:00
mpi complex zmq determinants 2020-02-24 16:36:56 -06:00
nuclei Renaming complex -> cplx 2020-03-05 09:06:29 +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 fix bitmask for kpoint ordered MOs 2020-03-12 16:09:00 -05:00
selectors_cassd Warnings in documentation 2019-01-29 17:09:08 +01:00
selectors_full working on complex cipsi 2020-02-26 17:01:41 -06:00
selectors_utils working on complex cipsi 2020-02-26 17:01:41 -06:00
single_ref_method Fixed compilation problems 2020-03-05 15:53:45 +01:00
tools complex mo swap 2020-03-12 18:02:18 -05:00
two_body_rdm Shortened file names 2019-10-28 18:24:48 +01:00
utils complex qr 2020-02-25 16:19:07 -06:00
utils_complex updated converter 2020-03-12 16:06:31 -05:00
zmq complex zmq determinants 2020-02-24 16:36:56 -06:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00

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