73 Commits

Author	SHA1	Message	Date
Anthony Scemama	e6a42a950b	Fixing travis	2019-05-27 12:08:51 +02:00
Anthony Scemama	7ddc21ee5b	Deterministic PT2 for < 1000 dets	2019-05-27 12:08:51 +02:00
Anthony Scemama	122650e6d9	Dynamic weights for better selection	2019-05-27 12:08:50 +02:00
Anthony Scemama	89843eaf0b	Error msg	2019-05-27 12:08:50 +02:00
Anthony Scemama	4a99ad8252	Removed test in reverse	2019-05-27 12:08:31 +02:00
Anthony Scemama	b086a3a33c	Commented index_reverse and acceleration	2019-05-27 12:08:31 +02:00
Emmanuel Giner LCT	7e679b11b1	modified core_inact_act_virt.irp.f	2019-05-10 16:00:04 +02:00
Emmanuel Giner LCT	cc578279e7	added rotate mos	2019-05-09 23:58:36 +02:00
eginer	0d2a2fe327	pseudo check of the symmetry	2019-04-26 17:56:57 +02:00
eginer	4fd5c4b75b	added check_sym	2019-04-26 17:32:52 +02:00
eginer	0b3c2804a2	added check_sym	2019-04-26 17:31:15 +02:00
Emmanuel Giner	400427157d	added the definition of the input density in the AO basis	2019-04-09 00:10:01 +02:00
Emmanuel Giner	1228effa85	minor modifs	2019-04-08 16:15:13 +02:00
Emmanuel Giner	d616e9c566	add normalize_dm	2019-03-27 18:29:08 +01:00
Emmanuel Giner	2cd5694e0f	fixed bug for X atoms in grid DFT	2019-03-27 13:14:55 +01:00
Emmanuel Giner	02968f569e	fixed bug for dummy atoms X	2019-03-27 12:56:32 +01:00
Emmanuel Giner	24acfa6938	Merge branch 'dev' into dev-lct	2019-03-21 00:14:17 +01:00
Emmanuel Giner	dec1fe10ba	Merge remote-tracking branch 'origin/dev' into dev-lct	2019-03-21 00:07:03 +01:00
Anthony Scemama	8709ea8202	Fixed triplet	2019-03-20 13:39:04 +01:00
Anthony Scemama	dc5568c1cb	Fixed selection for multiple states	2019-03-20 12:49:12 +01:00
Emmanuel Giner	b60c235623	added no core densities	2019-03-19 17:09:36 +01:00
Anthony Scemama	f4e305c0a4	Doc'	2019-03-13 15:56:44 +01:00
Anthony Scemama	9dd8e5b886	Merge branch 'dev' into dev-lcpq	2019-03-13 15:51:31 +01:00
Anthony Scemama	515925dd7c	Merge branch 'master' into dev	2019-03-13 15:50:45 +01:00
Anthony Scemama	a145334269	Removed Core from qp_run	2019-03-13 14:44:21 +01:00
Anthony Scemama	a38148cc4d	run_slave_cipsi was wrongly commented out	2019-03-13 14:42:07 +01:00
Emmanuel Giner	e553d8c5ba	merging	2019-03-12 16:28:51 +01:00
Emmanuel Giner	e124406413	bug fixed in dev-lct	2019-03-12 16:27:48 +01:00
eginer	1f647c595d	added swap_mos.irp.f	2019-03-11 12:22:44 +01:00
Emmanuel Giner	8705a7d5f7	added sort_by_fock_energies.irp.f	2019-03-08 18:12:15 +01:00
Barthélémy Pradines	adbb78a5ff	fixed h_core energy for multistate	2019-03-08 16:14:43 +01:00
Anthony Scemama	8b22e38c9c	Develop (#15) ... * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex	2019-03-07 16:29:06 +01:00
Anthony Scemama	49e9488f62	Develop (#10) ... * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison	2019-02-22 19:19:58 +01:00
Anthony Scemama	f6e5b4aeef	Delete mo_energy_expval.irp.broken	2019-02-18 15:05:38 +01:00
Anthony Scemama	489f9bd969	Fixed hf_energy	2019-02-06 16:49:32 +01:00
Anthony Scemama	2016edd734	Added test	2019-02-05 22:15:29 +01:00
Anthony Scemama	9babb038dc	Fixed davidson ZMQ termination	2019-02-05 18:44:03 +01:00
Anthony Scemama	5a8a4fb37e	Fixed wrong Assert	2019-02-05 18:31:11 +01:00
Anthony Scemama	e7267463c8	Fixed u0Hu0	2019-02-05 12:02:50 +01:00
Anthony Scemama	60255980e9	Mono -> Single	2019-02-04 23:51:09 +01:00
Anthony Scemama	37fe028626	Fixed travis	2019-02-04 23:23:08 +01:00
Anthony Scemama	75b50cf4d6	Fixed Travis	2019-02-04 19:33:15 +01:00
Anthony Scemama	acab743773	Distributed only when Ndet > 100 000	2019-02-04 18:21:21 +01:00
Anthony Scemama	f37f7ae87a	Removed SOP as default	2019-02-04 15:40:24 +01:00
Anthony Scemama	df3a4fce2b	Optimized communications	2019-02-04 13:20:24 +01:00
Anthony Scemama	dd14a4f50d	Better handling of pt2 tasks	2019-02-03 17:30:28 +01:00
Anthony Scemama	ca26262907	Type error in sending	2019-01-31 17:57:36 +01:00
Anthony Scemama	e62dd629c4	Longer tasks	2019-01-31 17:43:06 +01:00
Anthony Scemama	d76f39527d	Update mini in slaves	2019-01-31 17:28:54 +01:00
Anthony Scemama	8bd05b2c3f	Asynchronous ZMQ	2019-01-31 17:23:47 +01:00