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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 12:03:30 +01:00
Commit Graph

1334 Commits

Author SHA1 Message Date
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
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
81b7751b00 Fix bug in number of args 2023-06-02 16:10:04 +02:00
896ac96e7e Reduced memory in 5idx 2023-06-02 11:40:21 +02:00
b2c005eccb Finished optimizing 5idx
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2023-06-02 11:08:30 +02:00
00bd8e2fcc Optimized cyclic 5idx 2023-06-02 10:55:51 +02:00
c4612318ae Optimized direct 5idx 2023-06-02 09:11:32 +02:00
fb5300a8e5 Preparing for optimization of 5idx in TC 2023-06-02 08:51:04 +02:00
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
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
Abdallah Ammar
5ab6a1d7fb few modifs 2023-06-01 19:59:25 +02:00
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
d05e4ed0b3 Fix ao_basis/use_cosgtos not found in EZFIO file 2023-06-01 17:47:00 +02:00
d35bb9184b Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2023-06-01 17:28:20 +02:00
77186e0560 Cleaned cosgtos
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2023-06-01 11:11:29 +02:00
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
ff5d62f840 Fix normalization factor in trexio 2023-05-31 11:01:51 +02:00
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
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
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
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4d9cdf9df1 added new mu(r) jastrow
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2023-05-24 11:06:00 +02:00
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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
5817bbf573 Reduced memory in CCSD
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2023-05-17 17:50:35 +02:00
a8948d0916 cholesky in big_array 2023-05-17 16:55:29 +02:00
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
ee790fa1d8 Formatted output in (T)
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2023-05-16 19:58:40 +02:00
de07f73ed9 Semi-stochastic (T) OK 2023-05-16 18:49:17 +02:00
e3c0df574e Implementing stochastic (T) 2023-05-16 01:40:40 +02:00
adbc61a218 Merge lpqsv26:qp2 into dev-stable
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2023-05-15 19:47:35 +02:00
5b427641a6 Inlined multiply_poly 2023-05-15 19:46:06 +02:00
7381405479 Removed collapse in ccsd 2023-05-15 19:37:34 +02:00
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
2e54537f15 v3 of (T) is fast!
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2023-05-14 02:41:34 +02:00
d4ba229e6f Symmetries in (T) 2023-05-14 02:21:25 +02:00
cad1da1768 All permutations in ccsd_t_space_orb_abc.irp.f 2023-05-13 23:29:58 +02:00
c18bea7e81 Merged 4 calls 2023-05-13 22:23:08 +02:00
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
1c0141d9a2 Full dgemm in ccsd_t_space_orb_abc.irp.f 2023-05-13 21:25:49 +02:00
ca5857ac36 Added dgemm in ccsd_t_space_orb_abc.irp.f 2023-05-13 15:34:16 +02:00
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
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
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
69a76c6dba Added W_abc routines for (T) 2023-05-12 19:17:20 +02:00
0fa576f909 Accelerated (T) 2023-05-12 17:54:11 +02:00
a2627e7925 Introduced TREXIO in QP 2023-05-12 16:04:45 +02:00
4959882293 Added TREXIO module 2023-05-11 22:48:48 +02:00
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
46e3faed3c allow no basis set
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2023-05-10 15:05:18 +02:00
20bed4f44a Fix reversed print of minimum PT2 in extrapolations
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2023-05-10 12:22:56 +02:00
0272c6489a Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-05-10 10:12:18 +02:00
34aa4f440f
Merge branch 'master' into io
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2023-05-09 19:38:55 +02:00
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
d22670ffb8 Merge branch 'master' into macos 2023-05-05 13:52:47 +02:00
b99254fbc5 Merge branch 'master' into dev-stable 2023-05-05 12:25:52 +02:00
c96e7c754e mo_num -> n_core_inact_act_orb in RDMs
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2023-05-05 12:25:37 +02:00
0330ac6ccc 4idx transformation with cholesky 2023-05-04 15:50:40 +02:00
5e26befc1e Merge branch 'master' into dev-stable 2023-05-04 11:56:22 +02:00
e8782546c1 Better fix for pt2_max 2023-05-04 11:54:35 +02:00
ba2e783e8c Fix pt2_max extra iterations 2023-05-04 11:41:58 +02:00
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
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
67902d4377 Removed print_e_conv: should be replaced by python script
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2023-04-24 01:36:49 +02:00
54a88fe4ca Added JSON to fci_tc_bi 2023-04-24 01:32:05 +02:00
918839fbf6 Added JSON in FCI_TC 2023-04-24 01:22:24 +02:00
5fb6ed0180 Added JSON in FCI 2023-04-24 00:50:07 +02:00
AbdAmmar
e1dc8b9ec3 added jast 104 & 105 2023-04-23 21:14:17 +02:00
Abdallah Ammar
195c7402cf DGEMM added and tested for Be(VDZ) 2023-04-21 22:22:25 +02:00
Abdallah Ammar
333d8a551c v0 tc integ numericall with DGEMM 2023-04-21 20:50:00 +02:00
528bf20e1e Cleaning useless function
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2023-04-21 18:10:08 +02:00
5039bb674d Fixed need for JSON 2023-04-21 18:08:54 +02:00
551f664166 Merge branch 'io' into dev-stable 2023-04-21 15:45:32 +02:00
a1debf8102 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-04-21 15:15:40 +02:00
94662d3da0 Introduced JSON 2023-04-21 15:11:50 +02:00
20d057b7d1 unecessary parameter 2023-04-21 13:44:51 +02:00
f228b0a3a4 missing program 2023-04-21 13:43:49 +02:00
fc24491dbc Merge branch 'master' into dev-stable 2023-04-21 13:09:34 +02:00
b71888f459 add mo optimization 2023-04-18 13:56:30 +02:00
d6f7ec60f8 add mo localization 2023-04-18 13:22:46 +02:00
c687569bf4 create utils trust region 2023-04-18 13:01:25 +02:00
d64dfb3d59 Python -> Python3 2023-04-18 12:45:15 +02:00
e920be4587 python -> python3 2023-04-18 12:43:31 +02:00
7a6598f6dd Fix oom killer on MacOS 2023-04-18 12:33:27 +02:00
0db547ab4b Fix RSS on mac 2023-04-18 12:22:04 +02:00
b51679b35e Fix zcat 2023-04-18 11:23:20 +02:00
0325e59ebe remove old utils_trust_region 2023-04-18 11:22:04 +02:00
79c9d91d19 missing script ccsd 2023-04-18 11:20:36 +02:00
a2b2c9958a Fixed huge_tlb flag on mac 2023-04-18 10:13:44 +02:00
5b6ecfa564 Improve thread-safety
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2023-04-17 17:03:16 +02:00
44d8672974 OMP Critial around format_w_error
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2023-04-17 16:24:07 +02:00
Abdallah Ammar
16a17f021a fixed inout problem 2023-04-16 19:47:00 +02:00
Abdallah Ammar
e4664975e1 fixed bug in tc_bi_ortho 2023-04-15 00:59:22 +02:00
eginer
3d1c307008 canged h_p to h
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2023-04-14 10:56:07 +02:00
Abdallah Ammar
ef34717378 removed s2 penality 2023-04-14 02:12:53 +02:00
Abdallah Ammar
948f839952 print correctly after diag 2023-04-13 13:22:04 +02:00
Abdallah Ammar
b1df3d6d03 save l/r coef after diag 2023-04-13 13:03:10 +02:00
AbdAmmar
31178523fc
Merge pull request #9 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-04-12 23:13:21 +02:00
eginer
79a7782681 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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e3aadcf06c last update on davidson S2 2023-04-12 22:44:14 +02:00
AbdAmmar
ecfcc42320
Merge pull request #8 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-04-12 21:36:10 +02:00
Emmanuel Giner
3f91ed0bc7
Merge branch 'dev-stable' into dev-stable-tc-scf 2023-04-12 18:50:37 +02:00
eginer
5cfff229a1 fixed bug in S2 for TC davidson 2023-04-12 18:43:44 +02:00
eginer
accf8c28f6 added h_p in davidson diagonalization hS2
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2023-04-11 11:24:04 +02:00
AbdAmmar
1d4df02362 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
Conflicts:
	src/tc_bi_ortho/tc_bi_ortho.irp.f
	src/tc_bi_ortho/tc_h_eigvectors.irp.f
2023-04-10 20:49:12 +02:00
AbdAmmar
16955745f4 fixed conflict after TC S^2 merge 2023-04-10 20:41:16 +02:00
eginer
367abb3d70 S2 OK in TC
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fbe8c4b60f working on S2 for TC: davidson with S2 penalty seems to work 2023-04-10 17:53:09 +02:00
eginer
042159a134 added h_p in davidson diagonalization hS2 2023-04-10 16:50:55 +02:00
AbdAmmar
d67861342a Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-04-10 16:17:45 +02:00
AbdAmmar
709741668e bug fixed in print tc integrals 2023-04-10 16:17:40 +02:00
eginer
f4bcf66b9b Merge branch 'dev-stable' into dev-stable-tc-scf 2023-04-10 16:13:04 +02:00
eginer
04715abc64 beginning to work on s2 for TC 2023-04-10 16:12:32 +02:00
Abdallah Ammar
2e8ced0eef overlap with dgemm 2023-04-10 16:11:52 +02:00
dee12a7907 Fix call abort
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AbdAmmar
5aed62450e print tc energy: OK 2023-04-05 15:59:38 +02:00
AbdAmmar
ad893e4df4 TC-orthog problem: ok 2023-04-03 14:55:02 +02:00
eginer
450a80e307 fixed stupid problem in pt_charges
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2023-04-03 14:32:25 +02:00
AbdAmmar
8e031bfb46 tc provide problem solved 2023-04-01 22:06:32 +02:00
eginer
504d46f693 added print_mos
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2023-04-01 18:41:47 +02:00
AbdAmmar
26da365110 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into QuantumPackage-dev-stable-tc-scf 2023-04-01 13:26:54 +02:00
AbdAmmar
0b431b5192 added NEED for dav 2023-04-01 13:24:48 +02:00
AbdAmmar
5f174ef833 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-03-31 10:32:13 +02:00
AbdAmmar
e076975f90 few modif in save tc-wf for qmcchem 2023-03-31 10:32:02 +02:00
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bcaca2bab1 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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6d7d7ccfb4 set the threshold_cycle to 1e-10 by default 2023-03-29 15:47:59 +02:00
65598f02d3 Merge branch 'dev-stable' into dev-stable-tc-scf
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7e617bee13 COLLAPSE 2023-03-28 13:24:28 +02:00
405614c400 Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf 2023-03-28 13:18:22 +02:00
Abdallah Ammar
db7384c18e few modif for excisted states 2023-03-28 12:02:28 +02:00
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436b881580 added thresh_cycle 2023-03-28 11:21:19 +02:00
a2f229370b Added replace_wf in h_apply
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2023-03-23 15:13:30 +01:00
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2ef2e8044d added sort_wf.irp.f
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ba447be2e8 added sort_wf 2023-03-23 11:12:02 +01:00
c19f486670 Added qp_extract_cipsi_data.py
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2023-03-21 17:31:53 +01:00
d3bb04ec8d Removed IO READ messages 2023-03-21 15:41:29 +01:00
e710d26237 Improve I/O on TC integrals 2023-03-17 19:23:07 +01:00
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29230b175d added script_fci_tc.sh
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2023-03-17 11:26:51 +01:00
AbdAmmar
6370d7fce5
Merge pull request #5 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-03-16 17:19:49 +01:00
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db0c198788 merged with debug-fci-tc
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2023-03-16 14:08:57 +01:00
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22fb8c17e2 fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho 2023-03-16 14:00:21 +01:00
AbdAmmar
002371f29c save left_part for qmcchem correctly 2023-03-16 09:01:34 +01:00
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d1068047e8 trying to debug some psi_det_generators stuffs in fci_tc_bi 2023-03-15 14:33:10 +01:00
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4e35f9dbf6 does not work 2023-03-15 11:55:03 +01:00
Abdallah Ammar
e2162d282d non_sym dress: comb 2023-03-15 10:23:48 +01:00
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a284f6f9d8 removed STUPID DAMN BUG in ordering of psi_selectors for TC
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2023-03-14 23:49:38 +01:00
AbdAmmar
bea45d618f
Merge pull request #265 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
2023-03-14 21:27:45 +01:00
Abdallah Ammar
859f8653de tc_scf added var_tc option 2023-03-14 21:18:19 +01:00
bbaae4f8f5
Merge pull request #263 from Ydrnan/dev-stable-cc
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utils_cc, ccsd, ccsd(t) + tests
2023-03-13 15:26:00 +01:00
fadbddc869 add ccsd 2023-03-13 14:08:32 +01:00
f0d9b37678 provider open shell 2023-03-13 14:03:54 +01:00
9495d490ba fix test cisd 2023-03-13 10:25:39 +01:00
0682ee18ab utils cc 2023-03-13 09:38:35 +01:00
46d0a7388b clean 2023-03-11 23:40:52 +01:00
0b728d62e7 update doc 2023-03-11 23:29:02 +01:00
86974ea2d4 molecular properties in cipsi 2023-03-11 22:36:20 +01:00
b16a6c7d53 add molecular properties 2023-03-11 22:31:57 +01:00
8f8001fd09 add some conversions factors 2023-03-11 22:12:48 +01:00
6b3487aa0a typo 2023-03-10 20:19:17 +01:00
457af47323 add one body transition density matrix 2023-03-10 20:15:29 +01:00
f5dc20a29f tests cisd w frozen core 2023-03-10 17:46:30 +01:00
1c5db564b2 cisd conversion Ha eV, (Q) if n_elec >= 4 2023-03-10 17:34:57 +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
e436e22f2a remove Gauss_Prod when expo = 0 2023-03-04 14:28:29 +01:00
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3a6a514186 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-03-04 13:18:36 +01:00
Emmanuel Giner
c1b2f8c232
Merge pull request #253 from QuantumPackage/dev-stable-rdm
modified the factor two in rdm
2023-03-04 13:07:58 +01:00
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46dfb551a8 modified the factor two in rdm
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Abdallah Ammar
dac3215a65 tc_scf v1 of combin 2023-03-04 02:43:33 +01:00
Abdallah Ammar
6e7ca02ed1 bi_ort_ints: combined 2023-03-04 02:31:04 +01:00
Abdallah Ammar
ec082f641b tc_keywords: combined 2023-03-04 02:24:16 +01:00
Abdallah Ammar
5b58b062d9 non_h_ints_mu: combined 2023-03-04 02:19:15 +01:00
Abdallah Ammar
10b461f5a2 tc_scf: combined 2023-03-04 02:10:45 +01:00
67e1477af8
Merge pull request #252 from QuantumPackage/dev-stable-rdm
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Only one convention for TWO-rDM and all factors updated for basis_correction
2023-02-27 22:55:44 +01:00
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b51d72d5b9 changed the factor 2 in basis_correction and mu_of_r in order to adapt to new normalization factor
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2023-02-27 19:00:17 +01:00
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8515fcf93f updated DOC for correct normalization of two-rdms 2023-02-27 17:48:42 +01:00
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c95f1ee0ac changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2 2023-02-27 17:42:44 +01:00
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fd63ab1355 state_av_full_occ_2_rdm_aa_mo work 2023-02-27 17:33:43 +01:00
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3ba5d3b540 factor two introduced in non active only non state average two-rdm, it works with example.irp.f 2023-02-27 15:45:09 +01:00
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fe27080069 beginning to introduce a factor 2 in two-rdm 2023-02-27 15:27:39 +01:00
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b2e43b7995 minor changes in documentations of mo_bi_orth_bipole 2023-02-27 11:44:35 +01:00
2b57c07282 more efficient restore symmetry 2023-02-25 01:37:41 +01:00
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274e903d3c added spin density 2023-02-24 21:38:09 +01:00
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4f071a59fb added tc_spin_density 2023-02-24 21:25:36 +01:00
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ef3a52f54d added write_pt_charges.py 2023-02-23 16:38:40 +01:00
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656709b7c1 added tc spin density 2023-02-23 16:12:00 +01:00
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5aab702257 removed stupid print in dft_utils_in_r/dm_in_r.irp.f 2023-02-21 18:20:15 +01:00
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e68c2cbf4b Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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342a337b46 added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f 2023-02-19 10:51:07 +01:00
43704f8fc7 Accelerated 4idx transformation
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2023-02-16 18:34:47 +01:00
edb1b43563 Updated PT2 2023-02-16 14:15:15 +01:00
8429ff9f76 Fix sort 2023-02-16 11:00:25 +01:00
fc84142b5d Fix binom with .99999 and introduce function for 2x2 diag
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80346a781d Conversion factors 2023-02-16 10:46:16 +01:00
9a429e35c8 Sorting with C stdlib 2023-02-16 10:45:53 +01:00
af120b30c5 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-02-16 10:11:10 +01:00
9755fb812c Merge branch 'master' into dev-stable 2023-02-15 16:42:51 +01:00
e12f13598a Fixed HCore guess with spherical MOs
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69f014bc9c added nuclear repulsion in the diagonal TC matrix element bi_ortho
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8817145e27 minor modifs 2023-02-13 20:12:33 +01:00
d84092a29d Added utils_trust_region directory
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2023-02-08 16:45:04 +01:00
f947412a16 Minor changes 2023-02-08 16:41:35 +01:00
0e576f519e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-02-08 16:33:52 +01:00
81ca29427a
Merge pull request #245 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-02-08 16:33:30 +01:00
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dc4d794261 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-02-08 15:12:21 +01:00
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a4544e229a Removed useless non biorthonormal three-body integrals 2023-02-08 15:06:38 +01:00
f2724461cd Update print in PT2 2023-02-08 14:44:49 +01:00
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e3fa3b717e changed names in ezfio functions in ortho_three_e_ints 2023-02-08 14:37:25 +01:00
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601c27ccd4 changed names in ezfio functions in ortho_three_e_ints 2023-02-08 14:08:49 +01:00
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261ff40044 added test in fci_tc_bi_ortho 2023-02-08 14:02:00 +01:00
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26bdbf7193 modified cipsi_tc_bi_ortho/selection.irp.f 2023-02-08 10:55:03 +01:00
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b258a2f154 added fci_tc and cipsi_tc_bi_ortho 2023-02-07 17:28:11 +01:00
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80b66dee79 added
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5bd19df0bc added tc_bi_ortho 2023-02-07 17:07:49 +01:00
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00081668f2 renamed three_body_ints in ortho_three_e_ints 2023-02-07 16:50:54 +01:00
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cc16cea1b0 cleaning in tc_scf 2023-02-07 16:45:10 +01:00
Emmanuel Giner
2e82f6277c
Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
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Dev stable pt charges
2023-02-07 13:53:38 +01:00
Emmanuel Giner
dd7f6ad0d3
Merge pull request #242 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-02-07 13:46:48 +01:00
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d6ed501c91 added a proper test for tc_scf
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2ec8b1f34c added missing bi_ort_ints 2023-02-07 13:27:19 +01:00
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c341718982 fixed the 10.hf.bats
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cf0c8e75ae added point charges test 2023-02-07 13:13:14 +01:00
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766fabf1d2 point charges work 2023-02-07 12:50:33 +01:00
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a4bb488d64 tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
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ca4cdf56d5 added non_hermit_dav 2023-02-06 19:03:22 +01:00
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3a68b36515 added three_body_ints 2023-02-06 19:02:19 +01:00
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4472a6d9be non_h_ints compiles 2023-02-06 19:00:35 +01:00
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17d8197a67 added ao_many_one_e_ints/ bi_ortho_mos/ 2023-02-06 18:17:56 +01:00
6a25c3edc9 Update zmq module with fortran preprocessor 2023-02-06 18:02:11 +01:00
5f99e463c7 gitignore 2023-02-06 18:00:29 +01:00
d387ee549a Fix compilation with gfortran
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2022-11-01 10:21:36 +01:00
71693637b6 Fix normalization in qp_edit
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c8109a1f51 Fixing tests
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2022-08-29 15:45:09 +02:00
058cf26ae4 Update test values 2022-08-29 15:31:05 +02:00
0a254628e5 Update test values 2022-08-29 15:31:05 +02:00
a1ed2282fa Adjust tests 2022-04-13 19:54:14 +02:00
8d304f19e3
Merge pull request #198 from kossoski/dev
Dev
2022-04-13 18:47:05 +02:00
3762409767 Fixed ref values for tests 2022-04-13 17:58:24 +02:00
8cbabc6494 Fixed ref values for tests 2022-04-13 13:40:04 +02:00
kossoski
62c28db6da correction 2022-04-13 13:32:14 +02:00
kossoski
69138a2d25 Hierarchy CI 2022-04-13 13:25:39 +02:00
52c460367d fix error pt2 2022-04-11 13:55:00 +02:00