24 Commits

Author	SHA1	Message	Date
v1j4y	350067b5b3	S>0 runs. Need to check energy.	2022-06-18 17:31:44 +02:00
v1j4y	e27a2f4f18	Working on S > 0.	2022-06-18 12:24:30 +02:00
v1j4y	72a762c8e3	Frozen core is working !. Some cleaning in sigma-vector.	2022-06-17 22:41:20 +02:00
v1j4y	92be856e50	Frozen core is working.	2022-06-17 22:05:54 +02:00
v1j4y	6592f35daf	Activated cfg based davidson.	2022-06-14 11:29:41 +02:00
Anthony Scemama	31572fddc3	Prepared CFG H.Psi for Vijay	2022-06-10 14:28:55 +02:00
Anthony Scemama	d428b721b2	FIxed bug in CSF	2022-02-04 11:09:33 +01:00
Anthony Scemama	d84e3fa236	Dressed davidson with CSF	2022-01-28 20:16:01 +01:00
Anthony Scemama	b3c2f3c204	Basis in qp_convert_output_to_ezfio	2021-06-25 00:11:57 +02:00
Anthony Scemama	3a71cf0dc6	CSF-based davidson as an option0	2021-06-16 09:49:53 +02:00
Anthony Scemama	54b01efc23	Removed do_csf : Bug	2021-06-07 16:02:42 +02:00
Anthony Scemama	e751901fa8	Renamed lgamma into logabsgamma (lgamma is a Fortran intrinsic)	2021-06-01 10:35:33 +02:00
Anthony Scemama	ae5c8e381b	Deactivated CSF in Davidson: bug in n_CSF	2021-04-27 19:13:22 +02:00
Anthony Scemama	b53bfe5e4c	Only singlets work with S2	2021-04-17 02:15:34 +02:00
Anthony Scemama	7d39c58ea9	Fixed get_phase_qp_to_cfg	2021-04-17 02:03:31 +02:00
Anthony Scemama	df215c3972	Only singlets use CSF	2021-04-17 01:38:50 +02:00
Anthony Scemama	b87e87b740	First CSF davidson working	2021-02-17 14:59:25 +01:00
Anthony Scemama	554579492b	Added davidson without S2	2021-02-17 00:46:58 +01:00
Anthony Scemama	1b6abd2601	clean eigenvectors in CI lapack diag	2020-11-11 12:24:32 +01:00
Kevin Gasperich	233f9d8f28	remove shift by S_z2_Sz (now included in diag_S_mat_elem)	2020-08-21 12:42:08 -05:00
Anthony Scemama	1a1d73cd6c	Message for S2 eigenvalues	2020-03-17 16:14:55 +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	dd14a4f50d	Better handling of pt2 tasks	2019-02-03 17:30:28 +01:00
Anthony Scemama	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00