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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-09 13:13:29 +01:00
qp2/src
2019-09-26 17:03:47 +02:00
..
ao_basis Develop (#15) 2019-03-07 16:29:06 +01:00
ao_one_e_ints Renamed disk_access_nuclear_repulsion 2019-07-23 14:54:03 +02:00
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 Removed test in reverse 2019-05-27 12:08:31 +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 changed some radiis for DFT 2019-08-30 20:00:29 +02:00
bitmask two rdm seems to work with buffer, ready for openmp 2019-07-04 17:34:56 +02:00
casscf trying to fix the casscf 2019-09-18 13:55:16 +02:00
cipsi Merge branch 'dev' into casscf 2019-07-24 13:19:20 +02:00
cis added check_sym 2019-04-26 17:32:52 +02:00
cisd improvement in casscf with CISD, CISDTQ and so on 2019-07-04 00:40:02 +02:00
davidson beginning to rewrite two_rdm 2019-07-04 16:16:57 +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 adding all states routines properly 2019-07-01 17:33:11 +02:00
determinants put the openmp 2rdm 2019-07-16 19:51:53 +02:00
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 added some missing files 2019-07-01 15:30:40 +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 Fix bug with deterministic PT2 2019-07-09 13:40:06 +02:00
fci Merge branch 'dev' into casscf 2019-07-24 13:19:20 +02:00
functionals Develop (#15) 2019-03-07 16:29:06 +01:00
generators_cas Fixed small bugs 2019-06-27 23:46:30 +02:00
generators_fluid put the openmp 2rdm 2019-07-16 19:51:53 +02:00
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 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 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 Fast 4-idx transformation 2019-07-05 23:54:08 +02:00
mpi Initial commit 2019-01-25 11:39:31 +01:00
nuclei changed some radiis for DFT 2019-08-30 20:00:29 +02:00
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 Fixed previous commit 2019-07-02 23:30:36 +02:00
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 OPENMP TWO-RDM 2019-07-05 10:31:02 +02:00
two_body_rdm compiles 2019-07-05 15:48:31 +02:00
utils Fixed usleep 2019-07-09 17:33:44 +02:00
zmq Cleaning allocation of string 2019-07-09 17:18:05 +02:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00

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