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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-30 23:25:39 +01:00
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2,003 Commits 30 Branches 18 Tags 80 MiB
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1296 Commits

Author SHA1 Message Date
Anthony Scemama
2201733dbe Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-08-21 09:56:09 +02:00
Anthony Scemama
a4d7648bb0 Fix segfault in cholesky due to array syntax 2023-08-21 09:56:07 +02:00
eginer
6b56e213d8 right two-body inactive-virtual gradients implemented 2023-08-17 18:17:46 +02:00
eginer
0ffaf820a2 tc two rdm works for O CISD in biorthonormal basis
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2023-08-16 18:10:00 +02:00
eginer
5dc4fb2928 naive two rdm in tc works for He in cisd and bi ortho orbitals 2023-08-16 14:06:29 +02:00
eginer
a15055e964 optimization of one-body TC-CASSCF gradients 2023-08-10 17:26:33 +02:00
eginer
cc20c97eda all the one-body gradients are correct for TC-CASSCF 2023-08-10 17:07:40 +02:00
eginer
ee2c470054 clarified the TC-CASSCF gradients 2023-08-10 15:58:31 +02:00
eginer
1a2632c280 added condition in lccsd
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2023-08-09 16:59:47 +02:00
eginer
0440def363 added lccsd 2023-08-09 16:23:09 +02:00
eginer
9eba86fea0 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-07 17:41:40 +02:00
eginer
c945e027c0 fixed a bug in psi_selectors_coef 2023-08-07 16:56:10 +02:00
eginer
c6b50d5f50 found a bug in left-right coefficients in perturbation 2023-08-07 16:39:53 +02:00
Anthony Scemama
cc7b97c09b Cleaning in C
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2023-08-05 01:47:48 +02:00
ydamour
bd570b19c1 fix bug restore_symmetry 2023-07-17 17:05:48 +02:00
Anthony Scemama
467f756379 Optimized A1 in CCSD
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2023-07-16 20:04:17 +02:00
Anthony Scemama
4ad7765127 Minor changes
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2023-07-12 18:56:13 +02:00
Anthony Scemama
fba2fefb19 Moved loop 2023-07-12 18:33:18 +02:00
Anthony Scemama
d4574f24d9 Reduced memory in CCSD 2023-07-12 12:34:48 +02:00
Anthony Scemama
1e390d8357 Reduce memory 2023-07-11 23:50:31 +02:00
Anthony Scemama
349f956e1c Super fast cholesky 2023-07-11 22:33:43 +02:00
Anthony Scemama
9e833cc476 Improve memory control 2023-07-11 22:17:40 +02:00
Anthony Scemama
8c65e01eed I/O in Cholesky
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2023-07-11 17:31:58 +02:00
Anthony Scemama
64ee4eab75 Removed all vvv in CCSD 2023-07-11 15:13:01 +02:00
eginer
b3b080929b fixed stupid bug in TC 1-RDM and one-e gradient: o-v, o-a are ok 2023-07-11 01:56:28 +02:00
Anthony Scemama
d8fa7f03b0 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-07-10 23:38:33 +02:00
Anthony Scemama
326dbe7740 Removed vvov
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2023-07-10 23:32:43 +02:00
Anthony Scemama
b4a2e9bd76 Fixed cholesky for tiny thresholds 2023-07-10 23:32:05 +02:00
eginer
8729a7ca45 inactive --> virtual one-e term gradient ok 2023-07-10 23:24:12 +02:00
Anthony Scemama
44956060e7 Removed vvv arrays 2023-07-10 22:50:15 +02:00
eginer
2d383d09c6 routine htilde_mu_mat_opt_bi_ortho works 2023-07-10 18:56:01 +02:00
Anthony Scemama
9ce6eb78c8 Cholesky in CCSD 2023-07-10 13:30:51 +02:00
eginer
8c4a7226cd minor changes 2023-07-10 11:32:06 +02:00
Anthony Scemama
073aef70b8 Inlined function in integrals 2023-07-07 21:54:06 +02:00
Anthony Scemama
4237fa888f Get total memory
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2023-07-07 19:05:46 +02:00
Anthony Scemama
905d88529f Reduced memory in cholesky SCF 2023-07-07 17:47:51 +02:00
Anthony Scemama
e35f847341 Enabled direct integrals in Cholesky 2023-07-06 17:51:59 +02:00
Anthony Scemama
a2c4a74d92 Fixed writing MOs for large sizes'
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2023-07-06 17:13:48 +02:00
Anthony Scemama
e82220a6a4 Working on Cholesky CCSD 2023-07-06 02:12:42 +02:00
Anthony Scemama
5a0c8de5a3 Accelerated cholesky AO-MO transformation
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2023-07-05 19:12:03 +02:00
Anthony Scemama
41a369dd68 Optimized 4idx with Cholesky 2023-07-05 17:43:31 +02:00
Anthony Scemama
0132eb87fe Symmetry in cholesky
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2023-07-05 02:53:28 +02:00
Anthony Scemama
94b1ae138b Cleaning 2023-07-05 00:40:48 +02:00
Anthony Scemama
119779595a Accelerate Cholesky CCSD 2023-07-04 23:43:26 +02:00
Anthony Scemama
0242e9c376 Changed formats E to ES
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2023-07-04 22:17:31 +02:00
Anthony Scemama
9b0c270662 Block cholesky
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2023-07-04 10:46:05 +02:00
Anthony Scemama
faf43331ed Fix segfault in CC
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2023-07-04 01:46:49 +02:00
Anthony Scemama
6a53e44e9b Fast MKL on AMD 2023-07-04 01:43:44 +02:00
Anthony Scemama
06720f3f21 integer8 in cholesky 2023-07-04 01:22:12 +02:00
Anthony Scemama
837ec89f1b Accelerate Cholesky 2023-07-03 21:04:50 +02:00
Anthony Scemama
3c7a10934f Accelerated Cholesky 2023-07-03 19:54:00 +02:00
Anthony Scemama
487e85c6ae Cholesky OK
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2023-07-03 18:19:31 +02:00
Anthony Scemama
d911f4eee8 Rewrote Cholesky 2023-07-03 17:41:34 +02:00
Anthony Scemama
f30ed6bf43 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-07-03 13:53:20 +02:00
eginer
0b88c8d3c0 merged with Abdallah 2023-07-03 11:03:43 +02:00
AbdAmmar
923b0703bb
Merge pull request #303 from AbdAmmar/dev-stable-tc-scf
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Dev stable tc scf
 2023-07-03 01:49:00 +02:00
AbdAmmar
f6d8f326c7 cycle tc-integ when beta=0 2023-07-03 00:47:55 +02:00
AbdAmmar
b39daa53c4 added keywords for r1 grid 2023-07-02 21:49:25 +02:00
AbdAmmar
87b05b798b clean in PROVIDERS 2023-07-02 15:29:21 +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
eginer
07e3b199a3 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-06-29 18:53:07 +02:00
Anthony Scemama
e83a1f962e Cholesky flag in CCSD
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2023-06-29 18:52:31 +02:00
eginer
4e1191c536 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-06-29 18:32:27 +02:00
Emmanuel Giner LCT
d4b0312414 removed UGLY NON ASCII CHARACTERS 2023-06-29 18:31:48 +02:00
AbdAmmar
bd8218a876 DUMP for TCHint added 2023-06-28 18:57:41 +02:00
eginer
041446a250 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-06-28 16:10:33 +02:00
ydamour
b2393ba88d fix typo 2023-06-26 15:59:30 +02:00
AbdAmmar
6f0faaccdb Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-06-24 18:55:45 +02:00
Abdallah Ammar
b88437b6b3 minor modif 2023-06-24 18:54:32 +02:00
AbdAmmar
49066b2125 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-06-22 22:07:26 +02:00
Abdallah Ammar
3940eaeb78 BI-AO --> BI-MO with DGEMM 2023-06-22 22:04:57 +02:00
Abdallah Ammar
5a5071f248 fixed bug in nucl_aos 2023-06-22 18:26:52 +02:00
Anthony Scemama
6881a65994 Fix possible float_of_string: 0.160099927795302-102 error 2023-06-22 13:34:36 +02:00
eginer
c3d257c7ac added routines to rotate orbitals without touching core orbitals 2023-06-22 11:58:32 +02:00
AbdAmmar
45f7d69e70 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-06-21 10:44:45 +02:00
AbdAmmar
466741259e minor modif in non-sym Dav 2023-06-21 10:44:37 +02:00
AbdAmmar
fca309a5b2
Merge pull request #19 from QuantumPackage/dev-stable 
Dev stable
 2023-06-20 20:16:16 +02:00
Anthony Scemama
a7cd7ef28e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-06-20 09:50:18 +02:00
Abdallah Ammar
8c2f6c9485 minor modif 2023-06-19 23:57:39 +02:00
Abdallah Ammar
2ef05d01c9 j1b_type 4/104 modif 2023-06-19 23:39:53 +02:00
eginer
1e0e06d9cd fixed bug in bi_ort_ints/three_body_ijmk.irp.f: deallocate(tmp1) is wrong 2023-06-19 15:26:14 +02:00
eginer
b2e44beb3e added casscf_cipsi 2023-06-18 21:42:40 +02:00
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