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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
a0140b9b0a added mu_of_r_mean_field.irp.f eginer 2024-07-24 12:20:16 +02:00
550c58e909 fixed bug in pbc pyscf converter for all-electron calculations dev-pbc Kevin Gasperich 2024-07-18 17:06:35 -05:00
4af118c4e6 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-07-16 17:44:58 +02:00
31028f8979 fixed some weird dependencies in TC, introduced an AO cholesky 2e function eginer 2024-07-16 17:44:48 +02:00
6985d4d549 the casscf does not work with mo optimization ... eginer 2024-07-12 18:25:17 +02:00
cbe4400a30 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-07-12 17:59:41 +02:00
228796cff5 split the mo_optimization into mo_optimizatio_utils and mo_optimization eginer 2024-07-12 17:41:15 +02:00
4a9a11c630 GPU acceleration compute_tc_int Anthony Scemama 2024-07-12 17:32:41 +02:00
d7bf334fc0 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-07-12 16:20:12 +02:00
505d10084c Choleskization of the CASSCF eginer 2024-07-12 16:19:53 +02:00
d1ef3e178f Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-07-12 15:05:17 +02:00
56450ed043 introduced functions mimicking the arrays eginer 2024-07-11 19:09:20 +02:00
31ec3ace05 correct transformation of cholesky vectors on the NO basis eginer 2024-07-11 14:22:27 +02:00
d219dc1026 beginning to put cholesky in CASSCF eginer 2024-07-11 13:57:28 +02:00
f5cf674d7b Fix link stage for intel gpus Anthony Scemama 2024-07-09 23:04:22 +02:00
e4ad73a87e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-07-09 22:28:08 +02:00
6c275d54ef Fix intent Anthony Scemama 2024-07-09 22:14:19 +02:00
44b8e22e7a Fixed sycl Anthony Scemama 2024-07-09 22:02:13 +02:00
dd9c6dcc03 Introducing dpcpp Anthony Scemama 2024-07-09 21:11:13 +02:00
9ad69bb27d GPU accelerated CCSD Anthony Scemama 2024-07-09 03:27:54 +02:00
f09e91cb22 Working on CCSD GPU Anthony Scemama 2024-07-08 12:44:32 +02:00
5b1e5f84e6 Working on r2 Anthony Scemama 2024-07-04 14:52:09 +02:00
a788426aa5 Working on r2 Anthony Scemama 2024-07-04 12:01:16 +02:00
7ceb8fdcca Finished r1 Anthony Scemama 2024-07-03 18:24:13 +02:00
d686972988 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-07-03 16:13:17 +02:00
2f8e7bd4f7 Updated to read CHolesky MO integrals from TREXIO Anthony Scemama 2024-07-03 15:32:38 +02:00
cc09f8c61a Minor changes in Cholesky Anthony Scemama 2024-07-03 14:52:11 +02:00
6dfa8f8b32 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-07-03 14:50:14 +02:00
92fe3a6f84 Working on r1 Anthony Scemama 2024-07-02 18:36:19 +02:00
447cdcd907 Working on r1 Anthony Scemama 2024-07-02 17:22:41 +02:00
2bead959d0 Fxied GPU interface for gfortran Anthony Scemama 2024-07-02 13:58:19 +02:00
44a7729f65 H_ finished in CCSD Anthony Scemama 2024-07-01 19:00:27 +02:00
d3c1994c64 H_vv Anthony Scemama 2024-07-01 18:04:48 +02:00
860121d404 H_oo on GPU Anthony Scemama 2024-06-29 02:27:50 +02:00
73066b4ac5 issue with linking with CUDA Abdallah Ammar 2024-06-29 01:15:47 +02:00