PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-02-12 12:44:26 +01:00
Code Releases Activity
QuantumPackage/src
History
Anthony Scemama 453cfa0b65 Improved weights
2019-06-05 15:07:36 +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 bugs with dummy atom and becke grid
2019-05-28 18:49:21 +02:00
bitmask
modified core_inact_act_virt.irp.f
2019-05-10 16:00:04 +02:00
cipsi
Improved weights
2019-06-05 15:07:36 +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
Added switch for multiple selection weights, including variance
2019-06-04 11:20:00 +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 some stuffs for getting the bielec integrals
2019-05-20 08:54:39 +02:00
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 rPT2 small bug
2019-06-04 11:15:43 +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 15:39:11 +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 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
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

README.rst 

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