48 Commits

Author	SHA1	Message	Date
Anthony Scemama	6b4b7afbe4	Merge branch 'macos' into dev-stable	2023-10-23 15:30:35 +02:00
Anthony Scemama	a53f195791	fixed config files	2023-09-22 17:14:43 +02:00
Anthony Scemama	b102cc816a	ARM perf library in parallel	2023-07-15 18:44:47 +02:00
Anthony Scemama	0242e9c376	Changed formats E to ES	2023-07-04 22:17:31 +02:00
Anthony Scemama	0330ac6ccc	4idx transformation with cholesky	2023-05-04 15:50:40 +02:00
Anthony Scemama	1cbb555220	Added -std=legacy to gfortran files	2023-04-18 14:26:09 +02:00
Anthony Scemama	538b6bf149	introduce std=legacy flag	2023-04-18 13:03:46 +02:00
Anthony Scemama	6757810f56	Added config/gfortran_macos.cfg	2023-04-18 10:10:28 +02:00
Anthony Scemama	0cf6d5c969	gitignore + removed old cray config file	2023-02-06 16:20:22 +01:00
Anthony Scemama	bdbcdf13f6	Updated config files	2023-02-06 13:47:37 +01:00
Anthony Scemama	cf3f510704	Added ifort_2021_mpi_rome.cfg	2022-01-07 15:11:05 +01:00
Anthony Scemama	1ee940018b	Added ifort_2019_mpi_rome.cfg	2022-01-07 15:08:51 +01:00
Anthony Scemama	7fba7a1209	Removed qmkl	2021-12-23 15:14:54 +01:00
Anthony Scemama	13eee57e67	Update for TREXIOv2	2021-12-07 19:30:32 +01:00
Anthony Scemama	82d1ca035e	Removed set_max_act flags	2021-11-29 10:43:14 +01:00
Anthony Scemama	4318b0a04b	OpenMP nested merged	2021-11-29 10:39:34 +01:00
ydamour	b16edd29e7	fixed error	2021-11-25 10:28:44 +01:00
ydamour	c93938e443	remove test omp compilation flag	2021-11-19 23:53:20 +01:00
ydamour	0a4aec9f5e	script test, omp flag	2021-11-19 22:39:59 +01:00
ydamour	f260f62825	update	2021-11-19 09:58:54 +01:00
ydamour	612f5a5e9c	add a test to check if omp works on multiple levels	2021-11-19 09:57:04 +01:00
ydamour	d521bfaa6f	test comp flags	2021-11-18 14:54:34 +01:00
ydamour	3d478029e8	test intel bug	2021-11-18 09:20:03 +01:00
Anthony Scemama	b636fbfee9	Merge pull request #164 from QuantumPackage/cleaning_dft ... fixed 2 rdms	2021-06-11 16:31:05 +02:00
Anthony Scemama	d45f6091da	Sorting compatible with old IPP	2021-05-31 12:16:00 +02:00
Anthony Scemama	32e2afca90	Using Intel IPP for sorting	2021-05-31 01:49:34 +02:00
Emmanuel Giner	96b9884017	added some orbitals freezing in scf utils	2021-05-10 01:31:34 +02:00
Anthony Scemama	7d39c58ea9	Fixed get_phase_qp_to_cfg	2021-04-17 02:03:31 +02:00
Anthony Scemama	3f3ae63baa	Added xHost config	2021-04-13 14:34:14 +02:00
v1j4y	e8f5ad4107	Generator for mono |\alpha> CFGs #143.	2021-02-01 14:54:11 +01:00
Anthony Scemama	8953f052b4	Accelerate H Psi when c_i=0	2021-01-04 22:15:46 +01:00
Anthony Scemama	e767d52725	Avoid possible divisions by zero	2020-12-08 22:33:52 +01:00
Emmanuel Giner	ee267e27e9	minor modifs	2020-09-21 15:38:26 +02:00
Anthony Scemama	628564b9b0	Use ATLAS on travis	2020-08-26 10:11:52 +02:00
Anthony Scemama	b6ebd8fd6d	Revert travis compiling options	2020-05-26 21:30:38 +02:00
Anthony Scemama	0054a66253	Travis compiling options without underflow	2020-05-26 00:27:09 +02:00
Anthony Scemama	a90b446beb	Fixed floating-point exceptions	2020-05-25 19:22:10 +02:00
Anthony Scemama	a0e55498da	Fixed never stopping FCI	2020-04-06 00:03:59 +02:00
Anthony Scemama	f79d5fbeb5	Flags for AMD	2020-03-05 09:36:52 +01:00
Anthony Scemama	b9800fb00f	Added AMD Rome config file	2019-12-10 14:57:01 +01:00
Anthony Scemama	08d197ebbb	Optimizations	2019-11-18 20:06:05 +01:00
Anthony Scemama	faaba29eb7	Fix rm opam_installer.sh (#53) ... * Changed native into SSE4.2 in gfortran.cfg * Fixed rm opam_installer	2019-07-26 12:39:58 +02:00
Anthony Scemama	982855eeb5	AVX work with AMD	2019-05-28 15:39:11 +02:00
Anthony Scemama	a4e328d40d	Added EPYC config file	2019-05-28 15:39:09 +02:00
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	aed146282e	optimized gfortran configuration	2019-01-25 18:59:21 +01:00
Anthony Scemama	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00