49 Commits

Author	SHA1	Message	Date
Anthony Scemama	caa11f20ea	Fixed singles when no beta exc	2023-06-10 11:56:07 +02:00
Anthony Scemama	67902d4377	Removed print_e_conv: should be replaced by python script	2023-04-24 01:36:49 +02:00
Anthony Scemama	65598f02d3	Merge branch 'dev-stable' into dev-stable-tc-scf	2023-03-28 14:36:34 +02:00
eginer	436b881580	added thresh_cycle	2023-03-28 11:21:19 +02:00
eginer	2ef2e8044d	added sort_wf.irp.f	2023-03-23 11:24:26 +01:00
eginer	ba447be2e8	added sort_wf	2023-03-23 11:12:02 +01:00
Anthony Scemama	c19f486670	Added qp_extract_cipsi_data.py	2023-03-21 17:31:53 +01:00
eginer	29230b175d	added script_fci_tc.sh	2023-03-17 11:26:51 +01:00
ydamour	7da10a66cf	output print dipole for n_states >= 1 + read_wf true	2022-03-16 11:42:26 +01:00
ydamour	6b0162e229	dipole moments x,y,z	2022-03-15 16:25:21 +01:00
Anthony Scemama	3d63d39df8	Merge pull request #189 from QuantumPackage/cleaning_dft ... frozen core unset	2022-03-07 16:41:35 +01:00
Emmanuel Giner	173ea9eab1	minor modifs in print_wf.irp.f	2022-02-15 11:02:39 +01:00
Anthony Scemama	bc71a23ffb	Bug in molden + bug in print	2022-01-04 12:53:34 +01:00
Emmanuel Giner	043543bc15	merged the threshold_sav	2021-12-17 18:32:35 +01:00
Anthony Scemama	3b3f7a7de9	Added truncate_wf	2021-12-05 22:45:50 +01:00
FiletoRodriguez	8c52190648	added src/tools/save_natorb_no_ref.irp.f	2021-11-30 15:35:19 +01:00
Emmanuel Giner	8a7d6444ab	removed some stuffs to clean the CIPSI module	2021-10-18 08:56:25 +02:00
Emmanuel Giner	4342169da8	added no_ov_natorb	2021-07-22 23:29:13 +02:00
Emmanuel Giner	233fa3e9bc	added fcidump_pyscf.irp.f	2021-07-01 16:14:58 +02:00
Emmanuel Giner	96b9884017	added some orbitals freezing in scf utils	2021-05-10 01:31:34 +02:00
Anthony Scemama	882d8ee350	Improved print_energy	2021-03-31 01:47:38 +02:00
Emmanuel Giner	c1669181b2	minor changes	2021-03-15 17:40:37 +01:00
Anthony Scemama	6c930b70f5	Added restoration of symmetry	2020-11-11 01:12:52 +01:00
Emmanuel Giner	c545098af0	added tools/huckel_guess.irp.f	2020-10-19 12:20:14 +02:00
Emmanuel Giner	03445e1a6e	added hcore_guess in tools	2020-09-11 12:53:06 +02:00
Anthony Scemama	42b74b743f	Stupid typo	2020-09-03 09:27:24 +02:00
Anthony Scemama	6f61e50ba5	Merge branch 'master' into dev	2020-09-02 18:53:35 +02:00
Anthony Scemama	25663a89cd	Fixed print_energy	2020-07-14 15:23:53 +02:00
amandadumi	dc0d668f38	changing molden 'Atoms' label to match coordinate units	2020-06-16 10:57:24 -04:00
Anthony Scemama	4ccb17a5dd	Cleaned mo_get for multiple integrals	2020-05-28 11:57:12 +02:00
Emmanuel Giner LCT	a659174451	cleaned some dirty non ascii character	2020-03-31 18:40:20 +02:00
Anthony Scemama	b4d6ffeffa	en - ne	2020-03-24 09:32:16 +01:00
Anthony Scemama	eac877dd44	Removed dead code	2020-02-26 23:30:38 +01:00
Anthony Scemama	3cf55e2676	print_energy.irp.f	2020-02-26 15:58:14 +01:00
Emmanuel Giner LCT	40239f100c	Merge alors	2019-10-24 13:56:53 +02:00
Emmanuel Giner LCT	68fa6c332e	minor modifs	2019-10-21 17:32:38 +02:00
Emmanuel Giner	62f82b03c0	OPENMP TWO-RDM	2019-07-05 10:31:02 +02:00
Anthony Scemama	5cb411d364	Add energy components	2019-06-17 09:39:05 +02:00
Anthony Scemama	6479c294e8	Updated documentation	2019-06-15 00:29:13 +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
Emmanuel Giner	400427157d	added the definition of the input density in the AO basis	2019-04-09 00:10:01 +02:00
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
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	7521d3da46	Folder -> directory	2019-01-29 23:10:00 +01:00
Anthony Scemama	f4bff28cd1	Warnings in documentation	2019-01-29 17:09:08 +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