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v2.0.0-beta

v2.1.1

v2.2.2

6fed07bde6 Add explicit dependence of psi_coef to psi_det for safety Anthony Scemama 2024-10-16 14:57:07 +02:00
53564e88eb added primitive-normalizat of cGTOs Abdallah Ammar 2024-10-15 18:32:01 +02:00
87ca169dcd Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable Abdallah Ammar 2024-10-15 18:05:20 +02:00
de365195c3 fixed conjg bug in cgtos integ Abdallah Ammar 2024-10-15 18:05:17 +02:00
f847686387 Merge branch 'master' into dev-stable Anthony Scemama 2024-10-15 17:43:26 +02:00
f47c517c17

Merge pull request #351 from QuantumPackage/scemama-patch-1 Anthony Scemama 2024-10-15 17:42:35 +02:00
233297b95e

Add singularity in readme Anthony Scemama 2024-10-15 17:42:20 +02:00
067faae6ab

Update README.rst in ao_basis AbdAmmar 2024-10-15 01:09:49 +02:00
b6a3dc1e29

Merge pull request #42 from QuantumPackage/dev-stable AbdAmmar 2024-10-15 00:30:22 +02:00
600326e975

Merge branch 'dev-stable' into dev-stable AbdAmmar 2024-10-15 00:30:08 +02:00
5f50525d36 added 2e-integ for general cGTOs AbdAmmar 2024-10-14 23:52:17 +02:00
7aafe6c132 added Coulomb integ for general cGTOs AbdAmmar 2024-10-14 19:11:43 +02:00
9407a6c7a9 added Kinetic integ for general cGTOs AbdAmmar 2024-10-14 16:36:23 +02:00
fd51b73310 added Overlap for general cGTOs AbdAmmar 2024-10-14 15:57:52 +02:00
6edaaef524 cosgtos -> cgtos AbdAmmar 2024-10-14 13:36:09 +02:00
cd3c0cb1a9 improv cpx erf AbdAmmar 2024-10-13 01:33:24 +02:00
23a242052d few opt in cGTOs AbdAmmar 2024-10-12 16:44:41 +02:00
b7e0ae621a Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-10-11 15:43:11 +02:00
1772a78f95 Removed do_direct_integrals in ezfio Anthony Scemama 2024-10-11 15:36:08 +02:00
ac171d49f6 saving on lcpq-cluster AbdAmmar 2024-10-09 11:17:12 +02:00
2b6ca938c8

Merge pull request #41 from QuantumPackage/dev-stable AbdAmmar 2024-10-09 10:54:10 +02:00
68ed788645 few optim in cplx Boys fct Abdallah Ammar 2024-10-09 10:49:31 +02:00
7f57051739 Fixed cplx Boys fct for real arguments Abdallah Ammar 2024-10-09 01:07:57 +02:00
1f1321c962 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable Abdallah Ammar 2024-10-06 13:22:11 +02:00
5528968287 Qmckl TC JAstrow: jast -> j2e Abdallah Ammar 2024-10-06 13:13:56 +02:00
c077dcbb0f Qmckl TC JAstrow: jast -> j2e Abdallah Ammar 2024-10-06 13:13:56 +02:00
869b2b5ac1 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-10-05 00:03:26 +02:00
b3930d977a Improvements to read cholesky integrals from a trexio file Anthony Scemama 2024-10-04 21:52:05 +02:00
9750ade130 fixed conflict in fock_matrix file torus Abdallah Ammar 2024-09-28 13:56:40 +02:00
a894986631 abort if cc_update_method is unknown Ydrnan 2024-09-28 12:01:53 +02:00
14a970a819 fix ccsd allocation by properly doing the i32 to i64 conversion Ydrnan 2024-09-28 12:00:25 +02:00
13ae95fac5 Less prints in truncate_wf Anthony Scemama 2024-09-27 16:25:10 +02:00
44bfee0c6b Restored print_energy Anthony Scemama 2024-09-27 16:14:45 +02:00
682c408ae9 Set restore_symmetry and nullify to 10^-15 Ydrnan 2024-09-27 16:07:25 +02:00
cd65662fe2 Fix 1 -> 1.d0 in CCSD DIIS Ydrnan 2024-09-27 15:39:01 +02:00
efcd7420ba Precision in HF energy Ydrnan 2024-09-27 15:38:14 +02:00
4f8e5e76bb Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-09-27 14:38:13 +02:00
0570465788 Improve precision in ref_bitmask_energy Anthony Scemama 2024-09-27 14:37:54 +02:00
7683786d11 Add --args to gdb when -p gdb is used Anthony Scemama 2024-09-27 14:15:48 +02:00
cc4944ce48

Merge pull request #348 from QuantumPackage/Ydrnan-patch-1 Yann Damour 2024-09-27 13:13:04 +02:00
fead36245c

Typo qpsh.rst Yann Damour 2024-09-27 10:06:26 +02:00
775cfa66d7 Set default of distributed_davidson to false Anthony Scemama 2024-09-26 19:27:44 +02:00
05ae2f2405 Improve mmap in davidson Anthony Scemama 2024-09-26 19:26:16 +02:00
0b3b62aec8 Can't improve davidsion with storage Anthony Scemama 2024-09-26 19:02:59 +02:00
db29e0048a Working on compute_singles Anthony Scemama 2024-09-26 16:21:04 +02:00
4c4c65581a Improve mmap interface Anthony Scemama 2024-09-25 11:11:55 +02:00
ad3e0d7268 Merge branch 'dev-stable' into torus Abdallah Ammar 2024-09-23 15:16:56 +02:00
360ac7b128

Merge pull request #347 from antoine-marie/overlap Anthony Scemama 2024-09-20 16:09:11 +02:00
e9c900fe00 add dgemm in max overlap Antoine Marie 2024-09-19 16:20:54 +02:00
f77a2a584f Merge branch 'dev-stable' Anthony Scemama 2024-09-18 17:07:04 +02:00
fed372d523 Fix GPU interface Anthony Scemama 2024-09-18 17:04:47 +02:00
d8192df0ca Add rm -f in uninstall plugin Anthony Scemama 2024-09-18 16:44:33 +02:00
b68fe9feb2 add maximum overlap method in hartree fock Antoine Marie 2024-09-18 09:43:11 +02:00
df01997603 Add possibility to use spherical trexio files Anthony Scemama 2024-09-13 13:37:47 +02:00
151b1c5e68

Merge pull request #346 from QuantumPackage/dev-stable Anthony Scemama 2024-09-09 12:51:00 +02:00
9a284e7fcf fixed dependencies in jastrow and mu_of_r eginer 2024-09-09 12:23:18 +02:00
acd2997217 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-09-09 12:10:46 +02:00
86cc1690e3 fixed mu_of_r NEED eginer 2024-09-09 12:00:24 +02:00
d07fb685cd added mu_of_r.irp.f eginer 2024-09-09 12:00:24 +02:00
316d81e8cf fixed termination bug in cholesky for small basis eginer 2024-09-09 11:49:19 +02:00
869efdd077 new jpsiking is working on He eginer 2024-09-08 19:14:15 +02:00
974a4977ac starting jpsiking eginer 2024-09-08 18:45:15 +02:00
d9cd6e2b37 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-09-05 22:02:20 +02:00
1221d48395 failure attempts in mu(r) eginer 2024-09-05 22:01:22 +02:00
9ea46e4b42

Merge pull request #345 from Ydrnan/dev-stable-properties Yann Damour 2024-09-05 11:25:48 +02:00
aa213eacf9 fix transition numbering ydamour 2024-09-05 11:00:01 +02:00
9c459583bd added torus modif in 2e-integrals Abdallah Ammar 2024-08-31 20:30:48 +02:00
5d96362250 NAI + KI added Abdallah Ammar 2024-08-31 17:47:06 +02:00
01331ff512

Merge pull request #344 from AbdAmmar/dev-stable AbdAmmar 2024-08-27 15:36:21 +02:00
07c4db5ae0

Merge pull request #40 from QuantumPackage/dev-stable AbdAmmar 2024-08-27 15:25:04 +02:00
65bef0b266 new attempt of mu(r) eginer 2024-08-27 15:24:46 +02:00
674635c057 remove double counting of nuclear repulsion Abdallah Ammar 2024-08-27 15:23:42 +02:00
dd79aac20a

Merge pull request #343 from QuantumPackage/dev-stable AbdAmmar 2024-08-24 22:03:54 +02:00
b37256e6c6 added & tested torus overlap Abdallah Ammar 2024-08-24 20:44:47 +02:00
d6a0dfa1f6 Merge branch 'torus' of https://github.com/QuantumPackage/qp2 into torus Abdallah Ammar 2024-08-24 14:54:22 +02:00
886ed20290 added Torus param Abdallah Ammar 2024-08-24 14:52:35 +02:00
04f1b38b5f added Torus param Abdallah Ammar 2024-08-24 14:52:35 +02:00
2e6df70e03 cleaning in cpu vs gpu comparison AbdAmmar 2024-08-13 12:19:30 +02:00
bf15b68b0b add normal-ordering with CuTC AbdAmmar 2024-08-13 10:57:44 +02:00
4e9143133a added 1e-noL with CUDA AbdAmmar 2024-08-10 18:13:23 +02:00
2b24424891 2e-noL with CUDA Abdallah Ammar 2024-08-08 23:41:03 +02:00
df1c27c767 Optim in int2_grad1_u12_bimo_t Abdallah Ammar 2024-08-08 12:47:47 +02:00
09cf7da815 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable Abdallah Ammar 2024-08-08 11:40:02 +02:00
84445aa591 Combine calculation of Left & RIGHT MOs in r Abdallah Ammar 2024-08-08 11:39:42 +02:00
4744fc7360 openmp issue solved AbdAmmar 2024-08-05 14:50:37 +02:00
67a2f0eb0c openmp issue solved AbdAmmar 2024-08-05 14:49:35 +02:00
dee440747f devide BH jast coeff by 2 direct Abdallah Ammar 2024-08-04 11:58:19 +02:00
e20d44c6af Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable Abdallah Ammar 2024-08-03 18:11:29 +02:00
672fdfd7f2 cuda tc-integrals tested Abdallah Ammar 2024-08-03 18:08:23 +02:00
c4b19af2ec cuda tc-integrals tested Abdallah Ammar 2024-08-03 18:08:23 +02:00
8e0fe19ab4 fixed path for install Abdallah Ammar 2024-08-03 12:32:35 +02:00
4bd8b710a5 CuTC integrals: OK Abdallah Ammar 2024-08-02 21:16:27 +02:00
76ec02812e fix nb of blocks autom Abdallah Ammar 2024-08-02 12:19:05 +02:00
f43ee8cf61 int2_grad1_u12_ao is computed correctly on CUDA Abdallah Ammar 2024-08-01 18:29:50 +02:00
b6b0ed5d22 WORKING ON DEBUG CUDA-INTEG Abdallah Ammar 2024-08-01 10:05:47 +02:00
4d5467218d Fix state following when N_states_diag is too small Anthony Scemama 2024-07-31 16:36:44 +02:00
eb236e0112 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable Abdallah Ammar 2024-07-29 17:22:53 +02:00
4d79bd135f

Merge pull request #39 from QuantumPackage/dev-stable AbdAmmar 2024-07-29 17:20:48 +02:00
edf3a27534 rank_max Anthony Scemama 2024-07-29 16:15:48 +02:00
cb8bef2ecd added gradients of mu_mf eginer 2024-07-24 12:43:20 +02:00