LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity
1,722 Commits 30 Branches 18 Tags 80 MiB
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1092 Commits

Author SHA1 Message Date
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
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
Anthony Scemama
67902d4377 Removed print_e_conv: should be replaced by python script
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2023-04-24 01:36:49 +02:00
Anthony Scemama
54a88fe4ca Added JSON to fci_tc_bi 2023-04-24 01:32:05 +02:00
Anthony Scemama
918839fbf6 Added JSON in FCI_TC 2023-04-24 01:22:24 +02:00
Anthony Scemama
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
Anthony Scemama
528bf20e1e Cleaning useless function
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2023-04-21 18:10:08 +02:00
Anthony Scemama
5039bb674d Fixed need for JSON 2023-04-21 18:08:54 +02:00
Anthony Scemama
551f664166 Merge branch 'io' into dev-stable 2023-04-21 15:45:32 +02:00
Anthony Scemama
a1debf8102 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-04-21 15:15:40 +02:00
Anthony Scemama
94662d3da0 Introduced JSON 2023-04-21 15:11:50 +02:00
ydamour
20d057b7d1 unecessary parameter 2023-04-21 13:44:51 +02:00
ydamour
f228b0a3a4 missing program 2023-04-21 13:43:49 +02:00
Anthony Scemama
fc24491dbc Merge branch 'master' into dev-stable 2023-04-21 13:09:34 +02:00
ydamour
b71888f459 add mo optimization 2023-04-18 13:56:30 +02:00
ydamour
d6f7ec60f8 add mo localization 2023-04-18 13:22:46 +02:00
ydamour
c687569bf4 create utils trust region 2023-04-18 13:01:25 +02:00
ydamour
0325e59ebe remove old utils_trust_region 2023-04-18 11:22:04 +02:00
ydamour
79c9d91d19 missing script ccsd 2023-04-18 11:20:36 +02:00
Anthony Scemama
5b6ecfa564 Improve thread-safety
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2023-04-17 17:03:16 +02:00
Anthony Scemama
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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2023-04-12 22:44:28 +02:00
eginer
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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2023-04-10 19:37:54 +02:00
eginer
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
Anthony Scemama
dee12a7907 Fix call abort
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2023-04-07 08:03:31 +02:00
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
eginer
bcaca2bab1 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-03-29 15:48:11 +02:00
eginer
6d7d7ccfb4 set the threshold_cycle to 1e-10 by default 2023-03-29 15:47:59 +02:00
Anthony Scemama
65598f02d3 Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-03-28 14:36:34 +02:00
Anthony Scemama
7e617bee13 COLLAPSE 2023-03-28 13:24:28 +02:00
Anthony Scemama
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
eginer
436b881580 added thresh_cycle 2023-03-28 11:21:19 +02:00
Anthony Scemama
a2f229370b Added replace_wf in h_apply
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2023-03-23 15:13:30 +01:00
eginer
2ef2e8044d added sort_wf.irp.f
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2023-03-23 11:24:26 +01:00
eginer
ba447be2e8 added sort_wf 2023-03-23 11:12:02 +01:00
Anthony Scemama
c19f486670 Added qp_extract_cipsi_data.py
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2023-03-21 17:31:53 +01:00
Anthony Scemama
d3bb04ec8d Removed IO READ messages 2023-03-21 15:41:29 +01:00
Anthony Scemama
e710d26237 Improve I/O on TC integrals 2023-03-17 19:23:07 +01:00
eginer
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
eginer
db0c198788 merged with debug-fci-tc
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2023-03-16 14:08:57 +01:00
eginer
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
eginer
d1068047e8 trying to debug some psi_det_generators stuffs in fci_tc_bi 2023-03-15 14:33:10 +01:00
eginer
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
eginer
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
Anthony Scemama
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
ydamour
fadbddc869 add ccsd 2023-03-13 14:08:32 +01:00
ydamour
f0d9b37678 provider open shell 2023-03-13 14:03:54 +01:00
ydamour
9495d490ba fix test cisd 2023-03-13 10:25:39 +01:00
ydamour
0682ee18ab utils cc 2023-03-13 09:38:35 +01:00
ydamour
46d0a7388b clean 2023-03-11 23:40:52 +01:00
ydamour
0b728d62e7 update doc 2023-03-11 23:29:02 +01:00
ydamour
86974ea2d4 molecular properties in cipsi 2023-03-11 22:36:20 +01:00
ydamour
b16a6c7d53 add molecular properties 2023-03-11 22:31:57 +01:00
ydamour
8f8001fd09 add some conversions factors 2023-03-11 22:12:48 +01:00
ydamour
6b3487aa0a typo 2023-03-10 20:19:17 +01:00
ydamour
457af47323 add one body transition density matrix 2023-03-10 20:15:29 +01:00
ydamour
f5dc20a29f tests cisd w frozen core 2023-03-10 17:46:30 +01:00
ydamour
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
eginer
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
eginer
46dfb551a8 modified the factor two in rdm
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2023-03-04 13:07:12 +01:00
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
Anthony Scemama
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
eginer
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
eginer
8515fcf93f updated DOC for correct normalization of two-rdms 2023-02-27 17:48:42 +01:00
eginer
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
eginer
fd63ab1355 state_av_full_occ_2_rdm_aa_mo work 2023-02-27 17:33:43 +01:00
eginer
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
eginer
fe27080069 beginning to introduce a factor 2 in two-rdm 2023-02-27 15:27:39 +01:00
eginer
b2e43b7995 minor changes in documentations of mo_bi_orth_bipole 2023-02-27 11:44:35 +01:00
ydamour
2b57c07282 more efficient restore symmetry 2023-02-25 01:37:41 +01:00
eginer
274e903d3c added spin density 2023-02-24 21:38:09 +01:00
eginer
4f071a59fb added tc_spin_density 2023-02-24 21:25:36 +01:00