9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-15 01:43:38 +01:00
Commit Graph

102 Commits

Author SHA1 Message Date
eginer
9d3743e530 added some providers and the first tutorial for plugins 2024-03-22 14:56:39 +01:00
eginer
b9932c0e77 added swaping between Left/Right MOs when large angles 2024-02-26 15:33:36 +01:00
eginer
fa877df399 added exponential of anti-hermitian matrices using the Helgaker's book formulation, and of general matrices using the Taylor expansion. Replaced in casscf_cipsi Umat variable 2024-02-18 15:12:39 +01:00
d619c621fc DGEMM in pseudo-inverse
Some checks failed
continuous-integration/drone/push Build is failing
2024-02-12 18:21:59 +01:00
1b9a75f488 Fixed pseudo-inverse (extrapolations) 2024-02-12 18:19:05 +01:00
5b5df61960 Fixed linear algebra
Some checks failed
continuous-integration/drone/push Build is failing
2024-02-08 14:13:10 +01:00
6269cb6516 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-01-30 19:52:35 +01:00
AbdAmmar
cc334b34b7 opt in 1e-Jast & fixed bug in pseudo_inv
Some checks failed
continuous-integration/drone/push Build is failing
2024-01-26 19:50:18 +01:00
c0a4b7890e Fix bug in complex svd 2024-01-26 13:19:21 +01:00
AbdAmmar
8018440410 OPENMP & DGEMM in pseudo_inv 2024-01-25 22:13:13 +01:00
AbdAmmar
a6c26a75e9 Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf 2023-12-23 09:26:29 +01:00
Abdallah Ammar
6235c2015d added non-sym diag for tc-rpa 2023-12-22 20:15:58 +01:00
d4d4393956 cas_ful -> cas_full
Some checks failed
continuous-integration/drone/push Build is failing
2023-11-11 16:13:23 +01:00
Abdallah Ammar
9fc4b6d63b v0 of tc-dRPA 2023-10-28 21:53:04 +02:00
6b4b7afbe4
Merge branch 'macos' into dev-stable 2023-10-23 15:30:35 +02:00
AbdAmmar
b26f7e7fe6 Fixed Conflict 2023-09-15 11:37:11 +02:00
AbdAmmar
677b58ae61 noL dredding 2023-09-12 21:00:56 +02:00
AbdAmmar
727c70c0fa \int dr2 phi_i(r2) phi_j(r2) u(r12) v_1b(r2) 2023-07-02 00:19:17 +02:00
4d9e28438c Improved I/O in CCSD
Some checks failed
continuous-integration/drone/push Build is failing
2023-06-12 14:05:36 +02:00
Abdallah Ammar
3a5dd05d7e NO: working on AAB contractions 2023-06-05 15:13:18 +02:00
b9c1833896 Optimized three_e_5_idx_exch12_bi_ort 2023-06-02 00:33:37 +02:00
6971bf186c Accelerated multiply_poly 2023-06-01 21:42:02 +02:00
Emmanuel Giner
518001ebbd
Merge branch 'dev-stable-tc-scf' into dev-stable 2023-05-31 17:49:34 +02:00
5b427641a6 Inlined multiply_poly 2023-05-15 19:46:06 +02:00
6289508c1e Swapped indices in CCSD(T) 2023-05-13 13:54:24 +02:00
AbdAmmar
22228b868f
Merge branch 'QuantumPackage:dev-stable' into dev-stable 2023-05-12 19:48:35 +02:00
c80ebe27b8 Introducing Cholesky-decomposed SCF
Some checks failed
continuous-integration/drone/push Build is failing
2023-04-28 11:39:53 +02:00
0db547ab4b Fix RSS on mac 2023-04-18 12:22:04 +02:00
a2b2c9958a Fixed huge_tlb flag on mac 2023-04-18 10:13:44 +02:00
5b6ecfa564 Improve thread-safety
Some checks reported errors
continuous-integration/drone/push Build was killed
2023-04-17 17:03:16 +02:00
44d8672974 OMP Critial around format_w_error
Some checks reported errors
continuous-integration/drone/push Build was killed
2023-04-17 16:24:07 +02:00
8f8001fd09 add some conversions factors 2023-03-11 22:12:48 +01:00
Abdallah Ammar
3c161384cc cos x GTOs integ added 2023-03-04 17:49:48 +01:00
Abdallah Ammar
4a23b63a42 Merge branch 'dev-stable' into dev-stable-tc-scf 2023-03-04 14:33:43 +01:00
Abdallah Ammar
dac3215a65 tc_scf v1 of combin 2023-03-04 02:43:33 +01:00
2b57c07282 more efficient restore symmetry 2023-02-25 01:37:41 +01:00
fc84142b5d Fix binom with .99999 and introduce function for 2x2 diag
Some checks failed
continuous-integration/drone/push Build is failing
2023-02-16 10:47:20 +01:00
80346a781d Conversion factors 2023-02-16 10:46:16 +01:00
9a429e35c8 Sorting with C stdlib 2023-02-16 10:45:53 +01:00
0e576f519e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-02-08 16:33:52 +01:00
f2724461cd Update print in PT2 2023-02-08 14:44:49 +01:00
eginer
5bd19df0bc added tc_bi_ortho 2023-02-07 17:07:49 +01:00
eginer
a4bb488d64 tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
Some checks failed
continuous-integration/drone/push Build is failing
2023-02-06 19:26:58 +01:00
eginer
4472a6d9be non_h_ints compiles 2023-02-06 19:00:35 +01:00
25c50aab59 Improving PT2 2022-03-09 10:23:27 +01:00
7770e4df58 Fixing CSF 2022-02-07 23:34:09 +01:00
d428b721b2 FIxed bug in CSF 2022-02-04 11:09:33 +01:00
4318b0a04b OpenMP nested merged 2021-11-29 10:39:34 +01:00
082b32b24f remove comments 2021-11-23 10:33:37 +01:00
0a4aec9f5e script test, omp flag 2021-11-19 22:39:59 +01:00