1473 Commits

Author	SHA1	Message	Date
Anthony Scemama	8e0a9be9ad	Add metadata to TREXIO	2024-04-05 14:25:45 +02:00
Anthony Scemama	6848470850	Fix underflow in EZFIO	2024-04-05 14:25:32 +02:00
Anthony Scemama	3d5788d370	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2024-04-03 16:59:31 +02:00
Anthony Scemama	b22c835ec8	Add nthreads_pt2 to (T)	2024-04-03 16:59:15 +02:00
Anthony Scemama	4190aee606	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2024-04-03 15:34:16 +02:00
Anthony Scemama	d93b529b36	Improve (T)	2024-04-03 11:49:55 +02:00
Anthony Scemama	a209b1b8cb	Merge branch 'master' into dev-stable	2024-04-02 17:43:53 +02:00
Anthony Scemama	4e692558a6	Changed total memory to resident memory in check	2024-04-02 17:41:19 +02:00
ydamour	7a3379a43e	bugfix davidson recontraction + update	2024-03-27 16:56:05 +01:00
Anthony Scemama	a4db5a87e0	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2024-03-27 14:18:55 +01:00
Anthony Scemama	868988b446	Restored PT2 print	2024-03-27 14:18:23 +01:00
ydamour	57657cb163	bugfix large N_det	2024-03-26 15:22:20 +01:00
ydamour	54d836f029	state following	2024-03-26 11:31:04 +01:00
eginer	8e6894b7bd	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-03-22 14:57:04 +01:00
eginer	9d3743e530	added some providers and the first tutorial for plugins	2024-03-22 14:56:39 +01:00
Anthony Scemama	df9299c661	Updated documentation	2024-03-20 16:06:44 +01:00
Anthony Scemama	f3a3c3ee63	Merge branch 'master' into dev-stable	2024-03-20 15:03:37 +01:00
Anthony Scemama	7aff1a33a9	Fixed nested parallelism in cholesky	2024-03-20 09:20:21 +01:00
Anthony Scemama	1839809432	Introduced all_shells_closed	2024-03-20 09:20:11 +01:00
Kevin Gasperich	65d7ca1aa2	Merge branch 'master' into ormas-clean	2024-03-19 11:08:38 -05:00
eginer	a56488e3a8	fci_tc_bi_ortho works for multi state ninja	2024-03-12 18:23:09 +01:00
eginer	28912ce5ca	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-03-12 17:38:38 +01:00
Anthony Scemama	0618372b29	Commented out select_singles in TC	2024-03-12 17:38:30 +01:00
eginer	e059c9b734	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-03-12 17:32:46 +01:00
Anthony Scemama	37588e5207	Add NEED in generators_full_tc	2024-03-12 17:32:38 +01:00
eginer	b088a78fef	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-03-12 17:32:05 +01:00
Anthony Scemama	6b7f2411b1	Add NEED in cipsi_utils	2024-03-12 17:31:49 +01:00
eginer	fee83210a7	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-03-12 17:29:44 +01:00
Anthony Scemama	f816773102	Refactor CIPSI / TC-CIPSI	2024-03-12 17:27:43 +01:00
Anthony Scemama	9a15fecd6a	Merging CIPSI and TC-CIPSI	2024-03-12 16:42:08 +01:00
Anthony Scemama	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
Anthony Scemama	00770d6c95	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2024-03-05 15:54:13 +01:00
Anthony Scemama	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
Anthony Scemama	e9463ae681	Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable	2024-02-28 15:46:48 +01:00
Anthony Scemama	30096e07ea	Merging TC with cipsi	2024-02-28 15:02:39 +01:00
Anthony Scemama	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
Anthony Scemama	3319d78816	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2024-02-23 13:18:31 +01:00
Anthony Scemama	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
Anthony Scemama	d619c621fc	DGEMM in pseudo-inverse	2024-02-12 18:21:59 +01:00
Anthony Scemama	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
Anthony Scemama	5b5df61960	Fixed linear algebra	2024-02-08 14:13:10 +01:00
Anthony Scemama	56b57eb2e1	Merge branch 'master' into dev-stable	2024-02-08 08:51:45 +01:00
Anthony Scemama	c89946b847	Merge branch 'master' of github.com:QuantumPackage/qp2	2024-02-08 08:50:20 +01:00
Anthony Scemama	b5b0cdb27a	README.md	2024-02-08 08:50:14 +01:00
Anthony Scemama	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
Anthony Scemama	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
Anthony Scemama	bc042cefa2	Fixed previous commit	2024-01-10 11:14:49 +01:00
Anthony Scemama	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
Anthony Scemama	4f296efb66	Fixed qp_export_as_tgz	2023-12-05 17:19:47 +01:00
Anthony Scemama	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
Anthony Scemama	d4d4393956	cas_ful -> cas_full	2023-11-11 16:13:23 +01:00
Anthony Scemama	7690a8d654	Fix bug in casscf	2023-11-07 11:50:41 +01:00
Anthony Scemama	c41737b494	Fixing compilation	2023-11-07 11:12:10 +01:00
Anthony Scemama	22ed2e8baf	Fixed configure problem	2023-11-07 10:40:56 +01:00
Anthony Scemama	b95c8142a5	Moved many modules in plugins/local for quicker installation	2023-11-07 10:27:34 +01:00
pfloos	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
Anthony Scemama	6b4b7afbe4	Merge branch 'macos' into dev-stable	2023-10-23 15:30:35 +02:00
Anthony Scemama	3fe01fe503	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2023-10-19 17:51:27 +02:00
Anthony Scemama	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
Anthony Scemama	436e552cf8	Merge branch 'dev-stable' of github.com:quantumPackage/qp2 into dev-stable	2023-10-18 09:09:49 +02:00
Anthony Scemama	7369b1488b	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2023-10-18 09:08:57 +02:00
Anthony Scemama	a3db8bb242	Fix ezfio save	2023-10-18 09:08:37 +02:00
Anthony Scemama	50800f41c3	Fixing tests	2023-10-18 00:13:10 +02:00
Anthony Scemama	16565bbda4	Fixing tests	2023-10-17 23:35:14 +02:00
Anthony Scemama	d4d42f2851	Fixing tests	2023-10-17 17:52:43 +02:00
Anthony Scemama	14d5268d1b	Fixing compilation	2023-10-16 16:37:08 +02:00
Anthony Scemama	ad498b073e	Added use_only_lr for long-range only integrals	2023-10-16 16:29:28 +02:00
Anthony Scemama	8b34372baa	Merged erf modules, and moved mu_erf into hamiltonian module	2023-10-16 16:18:58 +02:00
Anthony Scemama	676d5c3a73	Fixed missing variables in openmp block	2023-10-15 14:01:49 +02:00
Anthony Scemama	4257185f12	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2023-10-13 15:10:55 +02:00
Anthony Scemama	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
Anthony Scemama	bce700526d	Better behavior when DSYGV Failed	2023-10-11 10:24:55 +02:00
Anthony Scemama	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
Anthony Scemama	8806aee2bd	Update for qmckl-0.5.3	2023-09-27 16:02:08 +02:00
Anthony Scemama	6ad2dd668f	Less memory with QMCkl Jastrow	2023-09-27 11:21:47 +02:00
Anthony Scemama	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
Anthony Scemama	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
Anthony Scemama	4f78610432	Fix locks in openmp	2023-09-20 15:16:10 +02:00
Anthony Scemama	c44d624ceb	Added Jastrow parameters in EZFIO	2023-09-19 15:26:50 +02:00
Anthony Scemama	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
Anthony Scemama	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