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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-06 03:33:30 +01:00
qp2/src
2020-03-31 18:40:20 +02:00
..
ao_basis Develop (#15) 2019-03-07 16:29:06 +01:00
ao_one_e_ints minor name change 2019-12-09 12:16:48 -06:00
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 Fixed type conversions 2019-12-03 00:15:01 +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 Added imaginary EZFIO arrays for one-e 2019-12-02 18:18:30 +01:00
casscf cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
cipsi Cleaning in CIPSI 2020-03-07 11:41:08 +01:00
cis First python3 3 working installation 2020-03-17 18:02:29 +01:00
cisd cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
davidson cleaned some dirty non ascii character 2020-03-31 18:40:20 +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 First python3 3 working installation 2020-03-17 18:02:29 +01:00
determinants cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
dft_keywords Develop (#10) 2019-02-22 19:19:58 +01:00
dft_one_e First python3 3 working installation 2020-03-17 18:02:29 +01:00
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 Fixed test file 2020-02-05 16:49:59 +01:00
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 Fixing tests 2020-02-05 14:27:28 +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 Fixing tests 2020-02-05 13:11:04 +01:00
mo_basis Added imaginary EZFIO arrays for one-e 2019-12-02 18:18:30 +01:00
mo_guess Initial commit 2019-01-25 11:39:31 +01:00
mo_one_e_ints Rename e_n - n_e 2020-03-24 09:09:54 +01:00
mo_two_e_erf_ints Initial commit 2019-01-25 11:39:31 +01:00
mo_two_e_ints Fixed bug in get_d0 2019-10-29 12:15:20 +01:00
mpi Initial commit 2019-01-25 11:39:31 +01:00
nuclei minor name change 2019-12-09 12:16:48 -06:00
perturbation First python3 3 working installation 2020-03-17 18:02:29 +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 Merge localhost:qp2 into dev 2020-03-06 13:57:08 +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 cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
two_body_rdm Shortened file names 2019-10-28 18:24:48 +01:00
utils Fixed type conversions 2019-12-03 00:15:01 +01:00
utils_periodic Slowly merging periodic in dev 2020-03-18 16:35:41 +01:00
zmq Added f77_zmq_free.h for gfortran 2020-03-05 14:19:43 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00

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