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Author	SHA1	Message	Date
Anthony Scemama	1b1027765a	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	2019-03-07 13:24:00 +01:00
Anthony Scemama	81bc60eb58	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	2019-03-06 14:12:55 +01:00
Anthony Scemama	347e918a4a	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	2019-03-04 10:40:50 -06:00
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	ca4f8ebdca	Fixed energies of non-expected s2 (#9) ... * Moved diag_algorithm in Davdison	2019-02-22 17:59:19 +01:00
Anthony Scemama	f5ecf72f5c	Develop manus (#8) ... * 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 * improved qp_e_conv_fci * 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 * Delete mo_energy_expval.irp.broken * bug fixed by peter * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst	2019-02-21 10:50:02 +01:00
Emmanuel Giner	acf153a84e	updated cipsi	2019-02-21 10:41:25 +01:00
Anthony Scemama	cc21e47348	Update quickstart.rst	2019-02-21 10:37:04 +01:00
Anthony Scemama	2435af3e45	Update quickstart.rst	2019-02-21 10:36:06 +01:00
Anthony Scemama	ec94d7f4ef	Update links.rst	2019-02-21 10:18:26 +01:00
Anthony Scemama	23f4b8087c	Update e_xc_new_func.irp.f	2019-02-21 10:05:57 +01:00
Anthony Scemama	0172523e59	Update README.rst	2019-02-21 10:04:56 +01:00
Anthony Scemama	2783eabec3	Merge branch 'develop' into develop-manus	2019-02-21 09:33:21 +01:00
Anthony Scemama	c702cd64c7	Merge branch 'master' into develop-manus	2019-02-21 09:28:50 +01:00
Anthony Scemama	e347ea6303	Fixed bug with zero beta electrons	2019-02-20 11:24:38 +01:00
eginer	ee20f8ede1	bug fixed by peter	2019-02-18 15:11:17 +01:00
Anthony Scemama	f6e5b4aeef	Delete mo_energy_expval.irp.broken	2019-02-18 15:05:38 +01:00
Anthony Scemama	667ad773f9	Comments in selection	2019-02-14 23:13:23 +01:00
eginer	1e35816a61	merged	2019-02-11 21:03:44 +01:00
eginer	598cae71cf	fixed the vxc smashed for pbe sr and normal	2019-02-11 21:02:02 +01:00
eginer	f618ae125a	fixed potential pbe	2019-02-11 20:37:45 +01:00
eginer	025ecdf405	trying to improve sr PBE	2019-02-11 19:38:31 +01:00
eginer	0e530b9ad3	improved pot pbe	2019-02-11 18:39:43 +01:00
eginer	a298349f8a	fixed DFT potential for n_states gt 1	2019-02-11 17:04:44 +01:00
eginer	bdb1a76855	Merge branch 'master' of https://github.com/QuantumPackage/qp2	2019-02-11 15:52:59 +01:00
eginer	5839f66aad	modif TODO	2019-02-11 15:52:49 +01:00
Anthony Scemama	0aa10ac979	Fixed completion in qp_create	2019-02-11 10:45:16 +01:00
Anthony Scemama	407ab27ff2	Added variance_max	2019-02-11 10:44:52 +01:00
Anthony Scemama	d82042182a	Typos	2019-02-08 09:44:16 +01:00
Anthony Scemama	ee63bd019d	Doc	2019-02-06 18:24:51 +01:00
eginer	f1fe33a8fb	improved qp_e_conv_fci	2019-02-06 18:22:08 +01:00
Anthony Scemama	e11b04e519	Added gmp installation in configure	2019-02-06 18:14:20 +01:00
Anthony Scemama	1097b4489b	Thesis Yann	2019-02-06 17:41:34 +01:00
Anthony Scemama	489f9bd969	Fixed hf_energy	2019-02-06 16:49:32 +01:00
eginer	c3aa9dbe3b	Merge branch 'master' into develop	2019-02-06 15:30:18 +01:00
eginer	977ccbad29	merge	2019-02-06 15:29:28 +01:00
eginer	4759309d11	Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop	2019-02-06 15:27:59 +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
eginer	6ffdccb26d	added source/programmers_guide/new_ks.rst	2019-02-04 19:43:39 +01:00
Anthony Scemama	75b50cf4d6	Fixed Travis	2019-02-04 19:33:15 +01:00
Anthony Scemama	54c4b15324	Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop	2019-02-04 18:29:02 +01:00
Anthony Scemama	acab743773	Distributed only when Ndet > 100 000	2019-02-04 18:21:21 +01:00
eginer	44b9318bae	added README.rst in new_functionals	2019-02-04 16:13:42 +01:00
Anthony Scemama	915217bc15	Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop	2019-02-04 15:43:42 +01:00
Anthony Scemama	ba3c3ab7e1	Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop	2019-02-04 15:40:32 +01:00