10
0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Commit Graph

1495 Commits

Author SHA1 Message Date
f816773102 Refactor CIPSI / TC-CIPSI 2024-03-12 17:27:43 +01:00
9a15fecd6a Merging CIPSI and TC-CIPSI 2024-03-12 16:42:08 +01:00
0ef067337d Introducing cipsi_utils for CIPSI and TC-CIPSI 2024-03-12 16:37:52 +01:00
eginer
6e35f8f8f8 fixed n_states > 1 for TC 2024-03-12 15:30:52 +01:00
AbdAmmar
c3c7c69853 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2024-03-11 10:22:07 +01:00
AbdAmmar
d405aea957 few mom opt 2024-03-11 10:21:59 +01:00
Abdallah Ammar
0c2f912497 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2024-03-07 07:35:03 +01:00
Abdallah Ammar
eaab1b8064 few modif for HHG 2024-03-07 07:34:59 +01:00
eginer
89aaf30460 removed stupid print in fci 2024-03-05 19:18:04 +01:00
00770d6c95 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-03-05 15:54:13 +01:00
590463063f Adapted trexio file for full path 2024-03-05 15:37:09 +01:00
eginer
099645e3fb Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-02-29 18:44:51 +01:00
eginer
36bae4971d added some j for plotting 2024-02-29 18:44:40 +01:00
e9463ae681 Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2024-02-28 15:46:48 +01:00
30096e07ea Merging TC with cipsi 2024-02-28 15:02:39 +01:00
ce43b16fc0 Fixed bug in PT2 with fast stochastic convergence 2024-02-28 14:46:23 +01:00
eginer
1fc6b914f3 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-02-26 15:33:47 +01:00
eginer
b9932c0e77 added swaping between Left/Right MOs when large angles 2024-02-26 15:33:36 +01:00
3319d78816 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-02-23 13:18:31 +01:00
ad1fd55fe9 Add mo_symmetry 2024-02-23 13:08:02 +01:00
eginer
ac805f9f01 added some reference numbers in the example_casscf_multistate.sh 2024-02-18 15:25:38 +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
eginer
22c99a0484 done some cleaning in the casscf and added a detailed example of Multi state CASSCF 2024-02-15 19:32:15 +01:00
eginer
c58bf2aa8f Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-02-15 18:05:50 +01:00
eginer
fbb946d8f4 removed the systematic save of MOs in casscf 2024-02-15 16:46:05 +01:00
d619c621fc DGEMM in pseudo-inverse 2024-02-12 18:21:59 +01:00
1b9a75f488 Fixed pseudo-inverse (extrapolations) 2024-02-12 18:19:05 +01:00
eginer
419ed79c49 added transition two rdm 2024-02-10 12:48:29 +01:00
5b5df61960 Fixed linear algebra 2024-02-08 14:13:10 +01:00
56b57eb2e1 Merge branch 'master' into dev-stable 2024-02-08 08:51:45 +01:00
c89946b847 Merge branch 'master' of github.com:QuantumPackage/qp2 2024-02-08 08:50:20 +01:00
b5b0cdb27a README.md 2024-02-08 08:50:14 +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 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
3cab869c2d optim in 1e-Jastrow 2024-01-25 22:12:26 +01:00
AbdAmmar
e163f94aeb
Merge pull request #31 from QuantumPackage/dev-stable
Dev stable
2024-01-16 19:19:41 +01:00
AbdAmmar
fbcd70db2c hamiltonian -> jastrow 2024-01-15 19:02:05 +01:00
AbdAmmar
ef60141fbf new keywords for Jastrow 2024-01-15 12:02:38 +01:00
bc042cefa2 Fixed previous commit 2024-01-10 11:14:49 +01:00
f5bacaa999 Added generate_cas_space and cas_complete 2024-01-10 11:09:17 +01:00
AbdAmmar
368450f72b few modif in tc-scf 2023-12-23 12:32:02 +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
4f296efb66 Fixed qp_export_as_tgz 2023-12-05 17:19:47 +01:00
b25489e14c Fix modifying determinants before mo_label exists 2023-11-27 14:25:05 +01:00
eginer
a25c71f881 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-11-17 14:56:31 +01:00
eginer
6e8b1e5d0c added density matrix nstates on AO basis 2023-11-17 14:56:25 +01:00
d4d4393956 cas_ful -> cas_full 2023-11-11 16:13:23 +01:00
7690a8d654 Fix bug in casscf 2023-11-07 11:50:41 +01:00
c41737b494 Fixing compilation 2023-11-07 11:12:10 +01:00
22ed2e8baf Fixed configure problem 2023-11-07 10:40:56 +01:00
b95c8142a5 Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
8ceb5734aa remove non standard characters 2023-10-30 11:43:03 +01:00
Abdallah Ammar
9fc4b6d63b v0 of tc-dRPA 2023-10-28 21:53:04 +02:00
eginer
3f38c0a9da Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-10-25 19:29:20 +02:00
eginer
c895000b45 beginning to tests mu(r) 2023-10-25 19:29:11 +02:00
eginer
88010afecd added jastrow mu(r) which seems to work 2023-10-25 15:11:34 +02:00
6b4b7afbe4
Merge branch 'macos' into dev-stable 2023-10-23 15:30:35 +02:00
3fe01fe503 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-10-19 17:51:27 +02:00
06b8370e42 Update irpf90 2023-10-19 17:51:17 +02:00
Abdallah Ammar
f437a84adb Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-10-18 23:53:50 +02:00
Abdallah Ammar
1b7463b86b fixed sgn error in jast_deriv 2023-10-18 23:53:47 +02:00
AbdAmmar
edecd3487d
Merge branch 'dev-stable-tc-scf' into dev-stable 2023-10-18 23:53:01 +02:00
436e552cf8 Merge branch 'dev-stable' of github.com:quantumPackage/qp2 into dev-stable 2023-10-18 09:09:49 +02:00
7369b1488b Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-10-18 09:08:57 +02:00
a3db8bb242 Fix ezfio save 2023-10-18 09:08:37 +02:00
50800f41c3 Fixing tests 2023-10-18 00:13:10 +02:00
16565bbda4 Fixing tests 2023-10-17 23:35:14 +02:00
d4d42f2851 Fixing tests 2023-10-17 17:52:43 +02:00
14d5268d1b Fixing compilation 2023-10-16 16:37:08 +02:00
ad498b073e Added use_only_lr for long-range only integrals 2023-10-16 16:29:28 +02:00
8b34372baa Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
676d5c3a73 Fixed missing variables in openmp block 2023-10-15 14:01:49 +02:00
4257185f12 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-10-13 15:10:55 +02:00
a4a799837b Fix natorb with numerical integrals of Jastrow 2023-10-13 15:10:51 +02:00
eginer
8a02620908 minor modif 2023-10-12 16:15:17 +02:00
eginer
a64d02ab42 trying to work on natorb 2023-10-11 15:45:51 +02:00
eginer
413327188e Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-10-11 14:06:57 +02:00
bce700526d Better behavior when DSYGV Failed 2023-10-11 10:24:55 +02:00
999839b839 Fixed reversed order in print of extrapolation 2023-10-11 09:42:10 +02:00
eginer
d9b2298d9a improved casscf and added README.rst 2023-10-06 15:36:38 +02:00
eginer
1739ec4f4a added some mcscf fock printing 2023-10-06 14:50:17 +02:00
eginer
2b62bfc999 working on casscf_cipsi 2023-10-06 11:28:20 +02:00
eginer
dbd0f16307 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-10-03 20:04:58 +02:00
eginer
541d7f5ff9 added attachment orbitals 2023-10-03 20:04:34 +02:00
8806aee2bd Update for qmckl-0.5.3 2023-09-27 16:02:08 +02:00
6ad2dd668f Less memory with QMCkl Jastrow 2023-09-27 11:21:47 +02:00
145e18f394 Fixed openmp bug 2023-09-26 18:39:13 +02:00
Abdallah Ammar
03754f1d5f noL_0e in tc-scf 2023-09-23 11:26:25 +02:00
Abdallah Ammar
ede0bf7152 minor modif 2023-09-23 10:30:38 +02:00
Abdallah Ammar
e8dbceb4a8 minor modif 2023-09-23 10:24:51 +02:00
4cbe630ec5 Add many call provide in TC 2023-09-22 16:26:58 +02:00
eginer
ea952f3b25 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-09-21 15:25:04 +02:00
eginer
11660aa7ba updated dft_utils_func/on_top_from_ueg.irp.f 2023-09-21 15:24:51 +02:00
4f78610432 Fix locks in openmp 2023-09-20 15:16:10 +02:00
c44d624ceb Added Jastrow parameters in EZFIO 2023-09-19 15:26:50 +02:00
1e12eba42b Changed how libraries are handled 2023-09-19 14:43:42 +02:00
Abdallah Ammar
d251ddfa65 added LIN & NEED for qmckl 2023-09-19 11:35:52 +02:00
AbdAmmar
6f56312ad0
Merge pull request #22 from QuantumPackage/dev-stable
Dev stable
2023-09-19 11:27:59 +02:00
04113adbdc Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-09-18 17:58:44 +02:00
AbdAmmar
4a335102a1 OPTIM E_3e for TCSCF 2023-09-18 12:03:29 +02:00
AbdAmmar
dbaee4c859 DGEMM for noL_1e 2023-09-17 16:41:20 +02:00
AbdAmmar
06871d4041 DGEMM for noL_2e 2023-09-16 14:31:52 +02:00
AbdAmmar
babf1c0da4 noL tested for Ne and O 2023-09-16 00:28:18 +02:00
eginer
6ed31002d2 added NEED in cas tc bi 2023-09-15 12:01:18 +02:00
AbdAmmar
b26f7e7fe6 Fixed Conflict 2023-09-15 11:37:11 +02:00
AbdAmmar
bb155c0dfd J_qmckl en & ee 2023-09-15 11:30:10 +02:00
eginer
9b4082c235 added OMP loops in H_tc_triple psi 2023-09-15 01:06:32 +02:00
eginer
73fc6078ca fixed stupid bug in purely parallel spin triple excitation term 2023-09-14 19:55:41 +02:00
eginer
14edfa839b added full three body 2023-09-13 18:42:50 +02:00
eginer
6ba3f48acb added general Slater rules 2023-09-13 18:28:52 +02:00
eginer
3f95bf40ed tc-two-rdm broken ... 2023-09-13 12:58:26 +02:00
AbdAmmar
677b58ae61 noL dredding 2023-09-12 21:00:56 +02:00
AbdAmmar
e288c40d8b NO: L1 & L2 added and tested 2023-09-12 16:52:58 +02:00
AbdAmmar
a88730f10f NO-L0 V0 2023-09-12 11:57:38 +02:00
AbdAmmar
3270602419 REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE 2023-09-07 21:13:57 +02:00
AbdAmmar
8739c26509 OPTIMZATIONS IN 4-ind integ 2023-09-06 21:03:22 +02:00
AbdAmmar
7076fcd202 normal order V2 FROZEN CORE 2023-09-06 19:52:53 +02:00
AbdAmmar
1f56b5d0f4 num integ grad & grad squared 2023-09-05 11:52:08 +02:00
AbdAmmar
38f8b96d41 numerical integrals: 1 shot --> blocks over r2 2023-09-04 22:27:18 +02:00
AbdAmmar
63f6404f8e added OPENMP on 1/r12 2023-09-02 18:11:05 +02:00
AbdAmmar
90ff4af1a0 fock(3e) DGEMM 2023-09-02 17:17:55 +02:00
Abdallah Ammar
7d04a650b7 CS & OS of alpha & beta 2023-09-02 16:47:24 +02:00
eginer
2ff59e6869 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-09-01 11:35:54 +02:00
eginer
ff9a57c978 added some stuffs for TC-CASSCF 2023-09-01 11:35:28 +02:00
Abdallah Ammar
8f0f4d3135 alpha part: full OS 2023-09-01 10:25:12 +02:00
Abdallah Ammar
e0a11ad21d alpha part: 1st and 2nd terms of OS 2023-09-01 09:34:54 +02:00
Abdallah Ammar
024d9019bb F(3e) CS optim 2023-08-31 17:45:12 +02:00
Abdallah Ammar
5ca864b7b0 DGEMM for fock_3e_uhf_mo_cs: OK 2023-08-30 18:49:09 +02:00
2fe164af04 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-08-30 15:21:32 +02:00
7670941650 sleep 2023-08-30 15:21:21 +02:00
Abdallah Ammar
53041958a6 opt in v_ij_u_cst_mu_j1b_an: tested 2023-08-29 19:21:54 +02:00
Abdallah Ammar
8f6df34283 minor modif 2023-08-29 14:26:07 +02:00
a398fb332b Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2023-08-22 16:00:40 +02:00
eginer
b325eb66a5 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-08-22 13:56:31 +02:00
eginer
50f2fb0bfa all gradients are OK ! 2023-08-22 13:48:01 +02:00
c0b221f647 Change defaults in mo_optimization 2023-08-22 11:27:36 +02:00
c1704e7841 Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2023-08-22 10:58:18 +02:00
7afc7e5fa4 OpenMP in MO optimization 2023-08-22 10:49:59 +02:00
eginer
99d856570a Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-08-21 17:29:17 +02:00
eginer
b2fa6b0b9c inactive --> active gradient are OK for real ! 2023-08-21 17:28:56 +02:00
f9fdd1effd python -> python3 2023-08-21 14:54:41 +02:00
eginer
30c238656f Gradient for inactive-->virtual work 2023-08-21 10:06:58 +02:00
e2416a2d68 Fix openMP compilation in CCSD 2023-08-21 10:05:48 +02:00
2201733dbe Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-08-21 09:56:09 +02:00
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 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 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 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
cc7b97c09b Cleaning in C 2023-08-05 01:47:48 +02:00
bd570b19c1 fix bug restore_symmetry 2023-07-17 17:05:48 +02:00
467f756379 Optimized A1 in CCSD 2023-07-16 20:04:17 +02:00
4ad7765127 Minor changes 2023-07-12 18:56:13 +02:00
fba2fefb19 Moved loop 2023-07-12 18:33:18 +02:00
d4574f24d9 Reduced memory in CCSD 2023-07-12 12:34:48 +02:00
1e390d8357 Reduce memory 2023-07-11 23:50:31 +02:00
349f956e1c Super fast cholesky 2023-07-11 22:33:43 +02:00
9e833cc476 Improve memory control 2023-07-11 22:17:40 +02:00
8c65e01eed I/O in Cholesky 2023-07-11 17:31:58 +02:00
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
d8fa7f03b0 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-07-10 23:38:33 +02:00
326dbe7740 Removed vvov 2023-07-10 23:32:43 +02:00
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
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
9ce6eb78c8 Cholesky in CCSD 2023-07-10 13:30:51 +02:00
eginer
8c4a7226cd minor changes 2023-07-10 11:32:06 +02:00
073aef70b8 Inlined function in integrals 2023-07-07 21:54:06 +02:00
4237fa888f Get total memory 2023-07-07 19:05:46 +02:00
905d88529f Reduced memory in cholesky SCF 2023-07-07 17:47:51 +02:00
e35f847341 Enabled direct integrals in Cholesky 2023-07-06 17:51:59 +02:00
a2c4a74d92 Fixed writing MOs for large sizes' 2023-07-06 17:13:48 +02:00
e82220a6a4 Working on Cholesky CCSD 2023-07-06 02:12:42 +02:00
5a0c8de5a3 Accelerated cholesky AO-MO transformation 2023-07-05 19:12:03 +02:00
41a369dd68 Optimized 4idx with Cholesky 2023-07-05 17:43:31 +02:00
0132eb87fe Symmetry in cholesky 2023-07-05 02:53:28 +02:00
94b1ae138b Cleaning 2023-07-05 00:40:48 +02:00
119779595a Accelerate Cholesky CCSD 2023-07-04 23:43:26 +02:00
0242e9c376 Changed formats E to ES 2023-07-04 22:17:31 +02:00
9b0c270662 Block cholesky 2023-07-04 10:46:05 +02:00
faf43331ed Fix segfault in CC 2023-07-04 01:46:49 +02:00
6a53e44e9b Fast MKL on AMD 2023-07-04 01:43:44 +02:00
06720f3f21 integer8 in cholesky 2023-07-04 01:22:12 +02:00
837ec89f1b Accelerate Cholesky 2023-07-03 21:04:50 +02:00
3c7a10934f Accelerated Cholesky 2023-07-03 19:54:00 +02:00
487e85c6ae Cholesky OK 2023-07-03 18:19:31 +02:00
d911f4eee8 Rewrote Cholesky 2023-07-03 17:41:34 +02:00
f30ed6bf43 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-07-03 13:53:20 +02:00