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v2.0.0-beta

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v2.2.2

88c49a03ce Fixed qp_import_trexio.py dev-stable Anthony Scemama 2024-12-18 17:01:31 +0100
31ddd20bf9 Finally fixed completion of qp set_file Anthony Scemama 2024-12-18 11:21:37 +0100
a61f6291da Removed dupicate provider Anthony Scemama 2024-12-17 10:47:31 +0100
b3f481b11a Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-12-16 19:01:42 +0100
fe675fab92 fixed the Input_ao_extra_basis.ml and beginning to work on extra_basis eginer 2024-12-16 19:01:31 +0100
f6661b64c3 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-12-16 17:13:44 +0100
5421126fc1 Fixed NAO import TREXIO Anthony Scemama 2024-12-16 17:13:32 +0100
b17934d604 merge eginer 2024-12-13 17:36:19 +0100
3465065264 added transform basis eginer 2024-12-13 17:35:24 +0100
e4b9e4a901 fitting ok eginer 2024-12-12 12:32:41 +0100
67d2301fde beginning the fit on 1s functions eginer 2024-12-11 14:30:42 +0100
bb8ecd90e8 all one-body potentials are OK eginer 2024-12-06 15:47:48 +0100
7bce3135aa mixed one-e integrals work eginer 2024-12-06 15:05:47 +0100
210179e8a0 pot_ao_extra ints work eginer 2024-12-06 14:55:44 +0100
1931b80fc5 Fixing trexio import Anthony Scemama 2024-12-05 16:05:22 +0100
0fdaa03d99 added extra basis eginer 2024-12-04 15:58:59 +0100
16a7bdc4b0 Update trexio Anthony Scemama 2024-12-04 13:58:50 +0100
5dec303871 Fix PySCF import Anthony Scemama 2024-12-03 13:44:55 +0100
80e0aaec6b Introduced ao_two_e_integral_general Anthony Scemama 2024-12-02 16:47:57 +0100
7a0194d576 Fixed problems with trexio files coming from cp2k Anthony Scemama 2024-11-27 14:19:53 +0100
c35278cddb Moved use_pw into ao_basis module, and ao_one_e_integrals_from_mo in mo_one_e_ints Anthony Scemama 2024-11-26 16:55:57 +0100
91be8820e6 moved the use_pw in ao_one_e_ints eginer 2024-11-25 17:55:27 +0100
560406c1fd Removed print in trexio interface Anthony Scemama 2024-11-25 15:11:22 +0100
25b175df2f Fix TREXIO import problems Anthony Scemama 2024-11-25 15:08:13 +0100
8f54963655 moved ao_one_e_integrals_from_mo into mo_one_e_ints eginer 2024-11-20 18:26:27 +0100
d505c26c79 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-11-20 18:10:09 +0100
c0941c5d1d added print_n2_related_stuff.irp.f eginer 2024-11-06 18:12:40 +0100
869e45a7e5 Fixed qp_import_trexio.py Anthony Scemama 2024-11-01 10:36:32 +0100
b68cc4ef9a qp_import_trexio.py Anthony Scemama 2024-11-01 10:30:54 +0100
1d4dbad7e5 Importing pseudo from trexio Anthony Scemama 2024-10-31 15:13:02 +0100
060f838718

Merge pull request #355 from AbdAmmar/dev-stable AbdAmmar 2024-10-21 18:18:00 +0200
9071a64ce1 rm deb code from HF module AbdAmmar 2024-10-21 18:16:09 +0200
398ca5ceb7 fixed bug in cpx polyn multip AbdAmmar 2024-10-21 18:14:23 +0200
3589688254 few opt in cgtos integrals AbdAmmar 2024-10-20 11:18:28 +0200
a38bf1bcb2 fixed bug in cpx overlap AbdAmmar 2024-10-19 23:20:37 +0200
60c406a659 opt in Fc_integral AbdAmmar 2024-10-19 23:12:30 +0200
340ed7a240

Merge pull request #354 from AbdAmmar/dev-stable AbdAmmar 2024-10-18 20:05:46 +0200
7dff773ab7 Merge remote-tracking branch 'origin/dev-stable' into dev-stable AbdAmmar 2024-10-18 19:56:05 +0200
769b2e4a35

Merge pull request #44 from QuantumPackage/dev-stable AbdAmmar 2024-10-18 19:52:01 +0200
f6728533f9 fixed index-4 bug in use_pw AbdAmmar 2024-10-18 19:04:49 +0200
ed6e77d45e Fixed assert tooth width Anthony Scemama 2024-10-18 16:52:28 +0200
38481ad2c0 Fix mmap when qp set_file has not been called master Anthony Scemama 2024-10-18 16:49:26 +0200
45481ac08e fixed pw-centering-related bug in cGTOs kinetic integrals AbdAmmar 2024-10-18 13:42:51 +0200
d77f48b63c Removed hij_cache giving wrong PT2 Anthony Scemama 2024-10-18 13:22:19 +0200
4da6a2aea0 fixed bug in cGTOS overlaps AbdAmmar 2024-10-18 09:50:39 +0200
fda1d77d9d fix mo_map_size Anthony Scemama 2024-10-17 19:29:47 +0200
ff63afa797 working on maney center problem in cgtos AbdAmmar 2024-10-17 19:14:22 +0200
8669b46de1 improv cpx erf calculation AbdAmmar 2024-10-17 00:25:02 +0200
078163f900

Merge pull request #43 from QuantumPackage/dev-stable AbdAmmar 2024-10-16 17:58:20 +0200
48b4a8d1e2 Fixes #353: allows more than 2 TB machines Anthony Scemama 2024-10-16 15:05:32 +0200
ecd6471aae Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-10-16 14:57:17 +0200
6fed07bde6 Add explicit dependence of psi_coef to psi_det for safety Anthony Scemama 2024-10-16 14:57:07 +0200
53564e88eb added primitive-normalizat of cGTOs Abdallah Ammar 2024-10-15 18:32:01 +0200
87ca169dcd Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable Abdallah Ammar 2024-10-15 18:05:20 +0200
de365195c3 fixed conjg bug in cgtos integ Abdallah Ammar 2024-10-15 18:05:17 +0200
f847686387 Merge branch 'master' into dev-stable Anthony Scemama 2024-10-15 17:43:26 +0200
f47c517c17

Merge pull request #351 from QuantumPackage/scemama-patch-1 Anthony Scemama 2024-10-15 17:42:35 +0200
233297b95e

Add singularity in readme Anthony Scemama 2024-10-15 17:42:20 +0200
067faae6ab

Update README.rst in ao_basis AbdAmmar 2024-10-15 01:09:49 +0200
b6a3dc1e29

Merge pull request #42 from QuantumPackage/dev-stable AbdAmmar 2024-10-15 00:30:22 +0200
600326e975

Merge branch 'dev-stable' into dev-stable AbdAmmar 2024-10-15 00:30:08 +0200
5f50525d36 added 2e-integ for general cGTOs AbdAmmar 2024-10-14 23:52:17 +0200
7aafe6c132 added Coulomb integ for general cGTOs AbdAmmar 2024-10-14 19:11:43 +0200
9407a6c7a9 added Kinetic integ for general cGTOs AbdAmmar 2024-10-14 16:36:23 +0200
fd51b73310 added Overlap for general cGTOs AbdAmmar 2024-10-14 15:57:52 +0200
6edaaef524 cosgtos -> cgtos AbdAmmar 2024-10-14 13:36:09 +0200
cd3c0cb1a9 improv cpx erf AbdAmmar 2024-10-13 01:33:24 +0200
23a242052d few opt in cGTOs AbdAmmar 2024-10-12 16:44:41 +0200
b7e0ae621a Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-10-11 15:43:11 +0200
1772a78f95 Removed do_direct_integrals in ezfio Anthony Scemama 2024-10-11 15:36:08 +0200
ac171d49f6 saving on lcpq-cluster AbdAmmar 2024-10-09 11:17:12 +0200
2b6ca938c8

Merge pull request #41 from QuantumPackage/dev-stable AbdAmmar 2024-10-09 10:54:10 +0200
68ed788645 few optim in cplx Boys fct Abdallah Ammar 2024-10-09 10:49:31 +0200
7f57051739 Fixed cplx Boys fct for real arguments Abdallah Ammar 2024-10-09 01:07:57 +0200
1f1321c962 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable Abdallah Ammar 2024-10-06 13:22:11 +0200
5528968287 Qmckl TC JAstrow: jast -> j2e Abdallah Ammar 2024-10-06 13:13:56 +0200
c077dcbb0f Qmckl TC JAstrow: jast -> j2e Abdallah Ammar 2024-10-06 13:13:56 +0200
869b2b5ac1 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-10-05 00:03:26 +0200
b3930d977a Improvements to read cholesky integrals from a trexio file Anthony Scemama 2024-10-04 21:52:05 +0200
9750ade130 fixed conflict in fock_matrix file torus Abdallah Ammar 2024-09-28 13:56:40 +0200
a894986631 abort if cc_update_method is unknown Ydrnan 2024-09-28 12:01:53 +0200
14a970a819 fix ccsd allocation by properly doing the i32 to i64 conversion Ydrnan 2024-09-28 12:00:25 +0200
13ae95fac5 Less prints in truncate_wf Anthony Scemama 2024-09-27 16:25:10 +0200
44bfee0c6b Restored print_energy Anthony Scemama 2024-09-27 16:14:45 +0200
682c408ae9 Set restore_symmetry and nullify to 10^-15 Ydrnan 2024-09-27 16:07:25 +0200
cd65662fe2 Fix 1 -> 1.d0 in CCSD DIIS Ydrnan 2024-09-27 15:39:01 +0200
efcd7420ba Precision in HF energy Ydrnan 2024-09-27 15:38:14 +0200
4f8e5e76bb Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-09-27 14:38:13 +0200
0570465788 Improve precision in ref_bitmask_energy Anthony Scemama 2024-09-27 14:37:54 +0200
7683786d11 Add --args to gdb when -p gdb is used Anthony Scemama 2024-09-27 14:15:48 +0200
cc4944ce48

Merge pull request #348 from QuantumPackage/Ydrnan-patch-1 Yann Damour 2024-09-27 13:13:04 +0200
fead36245c

Typo qpsh.rst Yann Damour 2024-09-27 10:06:26 +0200
775cfa66d7 Set default of distributed_davidson to false Anthony Scemama 2024-09-26 19:27:44 +0200
05ae2f2405 Improve mmap in davidson Anthony Scemama 2024-09-26 19:26:16 +0200
0b3b62aec8 Can't improve davidsion with storage Anthony Scemama 2024-09-26 19:02:59 +0200
db29e0048a Working on compute_singles Anthony Scemama 2024-09-26 16:21:04 +0200
4c4c65581a Improve mmap interface Anthony Scemama 2024-09-25 11:11:55 +0200
ad3e0d7268 Merge branch 'dev-stable' into torus Abdallah Ammar 2024-09-23 15:16:56 +0200
360ac7b128

Merge pull request #347 from antoine-marie/overlap Anthony Scemama 2024-09-20 16:09:11 +0200
e9c900fe00 add dgemm in max overlap Antoine Marie 2024-09-19 16:20:54 +0200