LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-30 15:15:38 +01:00
Code Releases Activity
1,858 Commits 30 Branches 18 Tags 80 MiB
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1207 Commits

Author SHA1 Message Date
eginer
55fed4b487 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-06-18 20:29:21 +02:00
eginer
71f6163c40 added some comments for normal ordering old 2023-06-18 20:28:48 +02:00
ydamour
88f168724e fix binary search (T) 2023-06-15 14:46:17 +02:00
Anthony Scemama
57955fc6bd
Merge branch 'master' into dev-stable
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2023-06-15 13:31:25 +02:00
Anthony Scemama
09c2b420c9
Merge branch 'dev-stable-tc-scf' into dev-stable 2023-06-15 09:24:48 +02:00
Anthony Scemama
2a85050af1 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-06-13 16:01:47 +02:00
Anthony Scemama
a4834d0ace Allow merge with master 2023-06-13 16:01:05 +02:00
ydamour
a56644a808 remove old stuffs 2023-06-13 14:24:39 +02:00
ydamour
2f246780eb fix bug in get_excitation_general 2023-06-13 14:05:13 +02:00
Anthony Scemama
4d9e28438c Improved I/O in CCSD
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2023-06-12 14:05:36 +02:00
eginer
bb23d6a5b5 Fixed the pt_charges bug: 
+ added the pt_charges integrals to the usual v_ne
  + added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction)
 2023-06-12 13:36:01 +02:00
Anthony Scemama
2f6c7e4ba0 Update test in FCI
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2023-06-11 12:19:39 +02:00
Abdallah Ammar
373c463033 Normal Ordering: Enhanced // 2023-06-10 18:09:20 +02:00
Abdallah Ammar
93adc8d6c1 no aaa // 2023-06-10 11:57:28 +02:00
Anthony Scemama
caa11f20ea Fixed singles when no beta exc
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2023-06-10 11:56:07 +02:00
Abdallah Ammar
92a72a0968 no aab // 2023-06-10 11:38:41 +02:00
Abdallah Ammar
d9921922fc NO aba // ok 2023-06-10 11:24:06 +02:00
Abdallah Ammar
6e31ca280d // in Norm_Ord 2023-06-10 10:42:32 +02:00
Abdallah Ammar
ba65e67216 4-idx tensors seems to be correct 2023-06-09 22:05:55 +02:00
Abdallah Ammar
22e1dcd1c4 4-idx tensors: DGEMM with tmp(N3) added 2023-06-09 21:32:13 +02:00
Anthony Scemama
87f7ec0456
Merge branch 'dev-stable' into dev-stable-tc-scf 2023-06-08 17:36:06 +02:00
Abdallah Ammar
ee06ddf85e free two (3xN_gridxMOxMO) tables in TC-CIPSI 2023-06-08 15:59:14 +02:00
Abdallah Ammar
374a88bc62 normal ordering with DGEMM: OK 2023-06-08 15:51:52 +02:00
ydamour
4b9b2a2560 update ROHF F matrix with gamess parametrization 2023-06-08 10:49:06 +02:00
Abdallah Ammar
aafca191f1 normal ordering: aaa-DGEMM OK 2023-06-05 20:59:34 +02:00
Abdallah Ammar
b0da0ac04d normal ordering: aab-DGEMM OK 2023-06-05 16:08:46 +02:00
Abdallah Ammar
3a5dd05d7e NO: working on AAB contractions 2023-06-05 15:13:18 +02:00
Abdallah Ammar
4712836349 normal ordering: aba-DGEMM OK 2023-06-05 11:17:08 +02:00
Abdallah Ammar
34ea28d462 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-06-05 01:34:02 +02:00
Abdallah Ammar
b48e6b269d start optim normal ordering 2023-06-05 01:33:55 +02:00
Anthony Scemama
b03709020d 5idx arrays need O(N3) temp arrays
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2023-06-04 16:45:38 +02:00
Abdallah Ammar
b984d7a1f4 minor modif 2023-06-04 15:27:07 +02:00
Emmanuel Giner
592a60b94b
Merge pull request #289 from QuantumPackage/dev-stable
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Improve 5idx
 2023-06-04 13:12:47 +02:00
Abdallah Ammar
501b9d6487 minor modifs 2023-06-04 09:58:29 +02:00
Abdallah Ammar
a791a28523 working on memory footprint 2023-06-04 09:19:34 +02:00
Abdallah Ammar
072bea8041 Improve 4idx 2023-06-03 22:12:30 +02:00
Abdallah Ammar
381c98c3ca Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-06-02 20:55:54 +02:00
Abdallah Ammar
cab3b12b9b minor modif in names 2023-06-02 20:55:51 +02:00
AbdAmmar
9500fb03a9
Merge pull request #18 from QuantumPackage/dev-stable 
Improve 5idx
 2023-06-02 20:50:44 +02:00
Abdallah Ammar
82b2d8bd98 avoid long name in cosgtos 2023-06-02 20:48:23 +02:00
Anthony Scemama
4cc8dae420 Improve 5idx
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2023-06-02 20:32:31 +02:00
Abdallah Ammar
6a7c33aa39 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 
Conflicts:
	src/tc_bi_ortho/tc_utils.irp.f
 2023-06-02 20:31:34 +02:00
AbdAmmar
bf1ee8f8fa
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
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2023-06-02 20:28:12 +02:00
Abdallah Ammar
c1aa154b45 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-06-02 20:19:31 +02:00
Abdallah Ammar
107cc3f2fb fixed bug in TC-VAR 2023-06-02 20:19:25 +02:00
Abdallah Ammar
6d01eb42ca print mem details 2023-06-02 20:16:39 +02:00
Anthony Scemama
81b7751b00 Fix bug in number of args 2023-06-02 16:10:04 +02:00
Anthony Scemama
896ac96e7e Reduced memory in 5idx 2023-06-02 11:40:21 +02:00
Anthony Scemama
b2c005eccb Finished optimizing 5idx
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2023-06-02 11:08:30 +02:00
Anthony Scemama
00bd8e2fcc Optimized cyclic 5idx 2023-06-02 10:55:51 +02:00
Anthony Scemama
c4612318ae Optimized direct 5idx 2023-06-02 09:11:32 +02:00
Anthony Scemama
fb5300a8e5 Preparing for optimization of 5idx in TC 2023-06-02 08:51:04 +02:00
Anthony Scemama
17222fe64b Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-06-02 00:33:50 +02:00
Anthony Scemama
b9c1833896 Optimized three_e_5_idx_exch12_bi_ort 2023-06-02 00:33:37 +02:00
Anthony Scemama
6971bf186c Accelerated multiply_poly 2023-06-01 21:42:02 +02:00
Abdallah Ammar
5ab6a1d7fb few modifs 2023-06-01 19:59:25 +02:00
Anthony Scemama
e3155c292e Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-06-01 17:50:34 +02:00
Anthony Scemama
d05e4ed0b3 Fix ao_basis/use_cosgtos not found in EZFIO file 2023-06-01 17:47:00 +02:00
Anthony Scemama
d35bb9184b Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2023-06-01 17:28:20 +02:00
Anthony Scemama
77186e0560 Cleaned cosgtos
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2023-06-01 11:11:29 +02:00
Anthony Scemama
00be089323 Removed duplicate provider in cosgto 2023-06-01 09:56:06 +02:00
eginer
87090d7397 fixed nuclear repulsion in fci_tc_bi_ortho
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2023-05-31 18:11:54 +02:00
Emmanuel Giner
518001ebbd
Merge branch 'dev-stable-tc-scf' into dev-stable 2023-05-31 17:49:34 +02:00
Anthony Scemama
ff5d62f840 Fix normalization factor in trexio 2023-05-31 11:01:51 +02:00
Anthony Scemama
f0ad63966a Fixes for numerical orbitals in qp_import
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2023-05-30 22:08:40 +02:00
Abdallah Ammar
061b26767b Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 
Conflicts:
	src/tc_bi_ortho/normal_ordered.irp.f
 2023-05-27 22:35:56 +02:00
Abdallah Ammar
b8bfab1d7c start working on NO 2023-05-27 22:34:40 +02:00
Anthony Scemama
d2494ac323 Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 
Conflicts:
	src/ao_two_e_ints/cholesky.irp.f
	src/mo_two_e_ints/cholesky.irp.f
 2023-05-26 11:49:51 +02:00
Anthony Scemama
f2ca86ef60 Improved cholesky 2023-05-26 11:48:08 +02:00
Abdallah Ammar
86b4845412 IO TC normal ordering added 2023-05-26 08:10:18 +02:00
eginer
7e5f1ffc0c added plot_mu_of_r.irp.f
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2023-05-25 12:57:58 +02:00
eginer
4d9cdf9df1 added new mu(r) jastrow
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2023-05-24 11:06:00 +02:00
eginer
fd051ae020 some cleaning in slow and no slow tc routines
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2023-05-22 18:39:48 +02:00
eginer
daf8b1c3dc renaming the routines in tc slater rules in _slow when they are naively built 2023-05-22 18:17:17 +02:00
eginer
1d5ff0df66 added the possibility to select 3idx, 4-idx and 5idx
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2023-05-22 11:52:16 +02:00
AbdAmmar
15dcd3d18f
Merge pull request #285 from AbdAmmar/dev-stable-tc-scf
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Dev stable tc scf
 2023-05-19 11:37:55 +02:00
eginer
5240c6e1cb added comments in normal_ordered.irp. 2023-05-19 11:33:39 +02:00
AbdAmmar
e3d8e28e23 TC-SCF: no rotations for good angles 2023-05-18 20:57:55 +02:00
Anthony Scemama
5817bbf573 Reduced memory in CCSD
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2023-05-17 17:50:35 +02:00
Anthony Scemama
a8948d0916 cholesky in big_array 2023-05-17 16:55:29 +02:00
Anthony Scemama
46cbd80b95 Accelerated Cholesky 2023-05-17 10:44:32 +02:00
Abdallah Ammar
ae227aac33 todo: multiply F_TC by 0.5 2023-05-17 01:21:22 +02:00
Anthony Scemama
ee790fa1d8 Formatted output in (T)
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2023-05-16 19:58:40 +02:00
Anthony Scemama
de07f73ed9 Semi-stochastic (T) OK 2023-05-16 18:49:17 +02:00
Anthony Scemama
e3c0df574e Implementing stochastic (T) 2023-05-16 01:40:40 +02:00
Anthony Scemama
adbc61a218 Merge lpqsv26:qp2 into dev-stable
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2023-05-15 19:47:35 +02:00
Anthony Scemama
5b427641a6 Inlined multiply_poly 2023-05-15 19:46:06 +02:00
Anthony Scemama
7381405479 Removed collapse in ccsd 2023-05-15 19:37:34 +02:00
Anthony Scemama
873d978348 Less multiplications in (T) 2023-05-15 13:06:06 +02:00
Abdallah Ammar
c9f579483a added Gill grid 2023-05-15 00:31:28 +02:00
Anthony Scemama
2e54537f15 v3 of (T) is fast!
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2023-05-14 02:41:34 +02:00
Anthony Scemama
d4ba229e6f Symmetries in (T) 2023-05-14 02:21:25 +02:00
Anthony Scemama
cad1da1768 All permutations in ccsd_t_space_orb_abc.irp.f 2023-05-13 23:29:58 +02:00
Anthony Scemama
c18bea7e81 Merged 4 calls 2023-05-13 22:23:08 +02:00
Anthony Scemama
2ff4e61c9e Better parallelism in (T) 2023-05-13 21:55:00 +02:00
Abdallah Ammar
19f2ede59c check TC energy after rotations 2023-05-13 21:43:01 +02:00
Anthony Scemama
1c0141d9a2 Full dgemm in ccsd_t_space_orb_abc.irp.f 2023-05-13 21:25:49 +02:00
Anthony Scemama
ca5857ac36 Added dgemm in ccsd_t_space_orb_abc.irp.f 2023-05-13 15:34:16 +02:00
Anthony Scemama
6289508c1e Swapped indices in CCSD(T) 2023-05-13 13:54:24 +02:00
Abdallah Ammar
8cefe6eb44 save tc coef 2023-05-13 12:18:36 +02:00
Abdallah Ammar
a45fe53a9c compilation on lcpq is fine 2023-05-13 09:15:34 +02:00
Anthony Scemama
b8804f058a Moved qp_import_trexio.py 2023-05-12 21:38:01 +02:00
Abdallah Ammar
db3826558c Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2023-05-12 20:00:32 +02:00
AbdAmmar
643375f0e4
Merge branch 'QuantumPackage:dev-stable' into dev-stable 2023-05-12 19:59:21 +02:00
Anthony Scemama
6d1cf74e09 Added NEED in trexio
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2023-05-12 19:58:15 +02:00
Abdallah Ammar
30649c50af Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 
Conflicts:
	scripts/qp_extract_cipsi_data.py
 2023-05-12 19:51:04 +02:00
AbdAmmar
22228b868f
Merge branch 'QuantumPackage:dev-stable' into dev-stable 2023-05-12 19:48:35 +02:00
Anthony Scemama
69a76c6dba Added W_abc routines for (T) 2023-05-12 19:17:20 +02:00
Anthony Scemama
0fa576f909 Accelerated (T) 2023-05-12 17:54:11 +02:00
Anthony Scemama
a2627e7925 Introduced TREXIO in QP 2023-05-12 16:04:45 +02:00
Anthony Scemama
4959882293 Added TREXIO module 2023-05-11 22:48:48 +02:00
Anthony Scemama
01b70ffb17 Removed penalty method from TCSCF: problem with normal ordering 2023-05-11 22:45:18 +02:00
eginer
2c1812e5ca fixed extrpolation energy in fci_tc_bi
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2023-05-11 10:42:12 +02:00
Abdallah Ammar
367e1a2d5a fixed bug in -s-Gauss List_b3 for molec 2023-05-10 22:37:13 +02:00
Anthony Scemama
46e3faed3c allow no basis set
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2023-05-10 15:05:18 +02:00
Anthony Scemama
20bed4f44a Fix reversed print of minimum PT2 in extrapolations
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2023-05-10 12:22:56 +02:00
Anthony Scemama
0272c6489a Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-05-10 10:12:18 +02:00
Anthony Scemama
34aa4f440f
Merge branch 'master' into io
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2023-05-09 19:38:55 +02:00
Anthony Scemama
b4dfe10ef4
Merge pull request #274 from Ydrnan/dev-stable-loc-opt
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Orbital localization + orbital optimization
 2023-05-09 19:38:00 +02:00
Abdallah Ammar
79182e3023 added use_ipp keyword 2023-05-09 15:49:34 +02:00
Abdallah Ammar
b9732d78de IPP astice: OK 2023-05-08 23:31:20 +02:00
Abdallah Ammar
6d49750412 rotate lr angles separately 2023-05-07 18:52:03 +02:00
Abdallah Ammar
f985af0395 jast 4 added 2023-05-07 15:07:51 +02:00
Abdallah Ammar
402a6e8988 added jast_type 0 2023-05-07 12:44:59 +02:00
Abdallah Ammar
cde3ea6fc1 fixed conf 2023-05-06 20:42:39 +02:00
AbdAmmar
17566b8403
Merge pull request #13 from QuantumPackage/dev-stable-tc-scf 
Dev stable tc scf
 2023-05-06 20:29:11 +02:00
AbdAmmar
868d5a162b jast 201 added 2023-05-06 18:25:06 +02:00
Anthony Scemama
b99254fbc5 Merge branch 'master' into dev-stable 2023-05-05 12:25:52 +02:00
Anthony Scemama
c96e7c754e mo_num -> n_core_inact_act_orb in RDMs
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2023-05-05 12:25:37 +02:00
Anthony Scemama
0330ac6ccc 4idx transformation with cholesky 2023-05-04 15:50:40 +02:00
Anthony Scemama
5e26befc1e Merge branch 'master' into dev-stable 2023-05-04 11:56:22 +02:00
Anthony Scemama
e8782546c1 Better fix for pt2_max 2023-05-04 11:54:35 +02:00
Anthony Scemama
ba2e783e8c Fix pt2_max extra iterations 2023-05-04 11:41:58 +02:00
Anthony Scemama
bfdfb546bd Fix pt2_max extra iterations 2023-05-04 11:41:17 +02:00
AbdAmmar
5eb3b69873 mu(r) added 2023-05-04 01:42:06 +02:00
AbdAmmar
19ed89754a Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-05-02 21:47:33 +02:00
AbdAmmar
f4aec2957d norm modif in print_tc_wf 2023-05-02 21:47:29 +02:00
Abdallah Ammar
4b1d384fb9 added Slater-type envelope 2023-05-02 19:01:25 +02:00
eginer
24ec7f4847 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-05-02 10:48:09 +02:00
eginer
989affabb8 added some testing PT2 TC programs 2023-05-02 10:47:56 +02:00
eginer
0405a71572 added pt2_tc and pt2_tc_cisd 2023-05-01 14:00:04 +02:00
Abdallah Ammar
b9b902caf5 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-05-01 09:17:43 +02:00
Abdallah Ammar
ff1314a94e fixed OpenMP bug in 3e terms 2023-05-01 09:17:38 +02:00
Abdallah Ammar
e25436de8d minor modif 2023-05-01 09:15:58 +02:00
Anthony Scemama
c80ebe27b8 Introducing Cholesky-decomposed SCF
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2023-04-28 11:39:53 +02:00
AbdAmmar
8b67dfbe76 fixed bug in tc-env 2023-04-28 10:21:58 +02:00
AbdAmmar
ff66fe8d26 added OPENMP for all 3e PROVIDERS 2023-04-27 18:03:30 +02:00
AbdAmmar
b2e65d010b added OPENMP for 3e terms 2023-04-27 16:52:31 +02:00
AbdAmmar
207e52d220 fixed bug in TC integrals 2023-04-26 08:52:06 +02:00
eginer
d3b76e5957 changed h_p to h
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2023-04-25 15:54:13 +02:00