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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-04 02:48:24 +01:00
qp2/src
2019-06-28 01:16:12 +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 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 little bug 2019-05-31 17:43:05 +02:00
bitmask Fixed small bugs 2019-06-27 23:46:30 +02:00
casscf Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf 2019-06-28 01:16:12 +02:00
cipsi Minor fix 2019-06-28 00:04:12 +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 Moved print_e_components 2019-06-05 16:17:53 +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 added the RDMS 2019-06-27 18:23:28 +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 kinetic density 2019-06-15 00:45:51 +02:00
dft_utils_one_e Fixed beta_rs 2019-06-17 09:44:01 +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 Develop (#10) 2019-02-22 19:19:58 +01:00
fci CAS-CI with no vvvv 2019-06-24 15:32:26 +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_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 Initial commit 2019-01-25 11:39:31 +01:00
mpi Initial commit 2019-01-25 11:39:31 +01:00
nuclei fixed bugs with dummy atom and becke grid 2019-05-28 18:49:21 +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 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 Add energy components 2019-06-17 09:39:05 +02:00
two_body_rdm Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf 2019-06-28 01:16:12 +02:00
utils Initial commit 2019-01-25 11:39:31 +01:00
zmq Update do_single_excitation 2019-06-17 19:21:01 +02:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00

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