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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-12 22:53:29 +01:00
qp2/src
2019-05-28 10:23:50 +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 Warnings in documentation 2019-01-29 17:09:08 +01:00
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 fixed bug for X atoms in grid DFT 2019-03-27 13:14:55 +01:00
bitmask modified core_inact_act_virt.irp.f 2019-05-10 16:00:04 +02:00
cipsi Deterministic PT2 for < 1000 dets 2019-05-27 12:08:51 +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 2019-05-27 12:08:50 +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 2019-05-27 12:08:51 +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 fixed bug for dummy atoms X 2019-03-27 12:56:32 +01:00
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 Fixed tests 2019-05-27 19:03:58 +02:00
functionals Develop (#15) 2019-03-07 16:29:06 +01:00
generators_cas Update documentation and qp_set_frozne_core 2019-05-28 10:23:50 +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 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

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