28 Commits

Author	SHA1	Message	Date
Anthony Scemama	0f1f5a8cdd	Merging with master	2022-11-29 11:54:12 +01:00
Anthony Scemama	a0949cba45	Better error handling on ocaml	2022-06-18 12:09:38 +02:00
Anthony Scemama	dc42b639af	Minor changes	2022-01-28 20:50:10 +01:00
Emmanuel Giner	ad420470ac	Merge pull request #173 from QuantumPackage/dev ... Dev	2021-09-22 16:37:50 +02:00
Emmanuel Giner	2541f1c38f	Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft	2021-07-22 23:29:53 +02:00
Emmanuel Giner	4342169da8	added no_ov_natorb	2021-07-22 23:29:13 +02:00
Anthony Scemama	8aa28ba22a	Added CFLAGS	2021-07-07 17:08:48 +02:00
Anthony Scemama	d1383a487a	Added pkgconfig variable	2021-07-07 17:08:15 +02:00
Anthony Scemama	4a20c5d284	Update modules	2021-07-05 19:19:45 +02:00
Anthony Scemama	49fc21a9fa	configure	2021-07-05 16:53:34 +02:00
Anthony Scemama	11f2bd400a	Simplified ocaml installation	2021-07-05 15:37:33 +02:00
Anthony Scemama	1dc2350b32	revert etc/local.rc	2021-05-19 18:43:48 +02:00
Anthony Scemama	bb0743ac1e	Updated IRPF90	2021-05-19 18:38:11 +02:00
mveril	9899ccc984	Fix use python3 instead of python2 to run hello.py	2021-04-22 17:15:27 +02:00
Anthony Scemama	bae22bd940	Update irpf90	2020-12-06 17:03:10 +01:00
Anthony Scemama	faa66ecb35	IRPF90 version	2020-12-05 17:03:04 +01:00
Anthony Scemama	ab9cef136a	Removed etc/ninja	2020-12-04 10:49:39 +01:00
Anthony Scemama	3ea456b20d	Fixed #97	2020-04-14 15:09:34 +02:00
Anthony Scemama	79f47d024b	First python3 3 working installation	2020-03-17 18:02:29 +01:00
Anthony Scemama	28578c0562	use zmq_f77_free.h	2020-03-05 08:51:39 +01:00
Anthony Scemama	1bf836d4a3	Bugfix (#67) ... * Fixing opam installation * Fixed 6-31 basis sets * Bug in quickstart * Use irpf90 v1.7.6 * Fix IRPF90 Path	2019-10-21 15:00:36 +02:00
Anthony Scemama	186ca2434f	Fixed local.rc	2019-05-15 16:02:41 +02:00
Emmanuel Giner LCT	cc578279e7	added rotate mos	2019-05-09 23:58:36 +02:00
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	2c4aa08edb	Fixing qp_export	2019-01-26 01:48:32 +01:00
Anthony Scemama	2172a8cc3f	Fixed qp_export	2019-01-26 00:56:59 +01:00
Anthony Scemama	f830999041	Included documentation	2019-01-25 14:54:38 +01:00
Anthony Scemama	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00