1392 Commits

Author	SHA1	Message	Date
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
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
Anthony Scemama	2fe164af04	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2023-08-30 15:21:32 +02:00
Anthony Scemama	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
Anthony Scemama	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
Anthony Scemama	c0b221f647	Change defaults in mo_optimization	2023-08-22 11:27:36 +02:00
Anthony Scemama	c1704e7841	Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable	2023-08-22 10:58:18 +02:00
Anthony Scemama	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
Anthony Scemama	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
Anthony Scemama	e2416a2d68	Fix openMP compilation in CCSD	2023-08-21 10:05:48 +02:00
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	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
Anthony Scemama	cc7b97c09b	Cleaning in C	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	2023-07-16 20:04:17 +02:00
Anthony Scemama	4ad7765127	Minor changes	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	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	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	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'	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	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	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	2023-07-04 22:17:31 +02:00
Anthony Scemama	9b0c270662	Block cholesky	2023-07-04 10:46:05 +02:00
Anthony Scemama	faf43331ed	Fix segfault in CC	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	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 ... 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