25 Commits

Author	SHA1	Message	Date
Thomas Applencourt	8a562b6b06	Update qp_convert_qmcpack_to_ezfio.py ... Fix too long gms converter	2018-06-14 15:29:52 -05:00
M. Chandler Bennett	f3f3046563	Correcting spin-multiplicity	2018-06-12 09:30:37 -04:00
Anthony Scemama	279c225f3b	Fix broken QMCPack pseudo (#219) ... * Fixes #211 * Removed debug print * Revert input coordinates * Fix MPI * Multi-state modification for qmcpack * Removed useless file * Fixed QMCPack pseudo bug	2017-12-19 23:14:03 +01:00
Anthony Scemama	e70bf2800e	Multi-state in qmcpack (#218) ... * Fixes #211 * Removed debug print * Revert input coordinates * Fix MPI * Multi-state modification for qmcpack * Removed useless file	2017-12-19 18:33:34 +01:00
Anthony Scemama	7ebc2ac896	Fixed last merge (#217) ... * Fixes #211 * Removed debug print * Revert input coordinates * Fix MPI	2017-12-19 13:48:21 +01:00
Anthony Scemama	1705a29815	Fixed travis	2017-11-27 13:43:05 +01:00
Anthony Scemama	561ce296d2	Faster four idx transformation	2017-10-13 17:32:40 +02:00
Anthony Scemama	24c4dddc2f	Aded densify_coefmatrix.irp.f	2017-10-09 15:29:58 +02:00
Anthony Scemama	06fc8cd8e1	Working on truncate_wf	2017-10-09 14:14:27 +02:00
Anthony Scemama	7ac793cc52	Working on truncate_wf	2017-10-06 15:41:44 +02:00
Anthony Scemama	e77c7a5244	Increase precision in MOs for qmcpack	2017-07-19 23:35:00 +00:00
Anthony Scemama	23ab125883	Fixed QMCPACK interface	2017-07-15 18:06:20 +02:00
Thomas Applencourt	a8edfa0490	Update qp_convert_qmcpack_to_ezfio.py	2017-07-14 22:52:27 -05:00
Thomas Applencourt	68e9657a7a	Update qp_convert_qmcpack_to_ezfio.py	2017-07-14 22:47:55 -05:00
Thomas Applencourt	1a2e605d08	Update qp_convert_qmcpack_to_ezfio.py	2017-07-14 22:27:35 -05:00
Thomas Applencourt	8c341dde9e	Update qp_convert_qmcpack_to_ezfio.py	2017-07-14 20:09:13 -05:00
Thomas Applencourt	edcfa8be85	Merge pull request #209 from scemama/master ... Fix lot of Anouar bug !	2017-07-14 19:38:41 -05:00
Thomas Applencourt	727b79bcab	Update qp_convert_qmcpack_to_ezfio.py	2017-07-14 19:20:10 -05:00
Anthony Scemama	5906cb5ac3	Fixed truncate_wf_spin	2017-07-14 19:31:57 +00:00
Anthony Scemama	c46f4c5014	Fixed truncate	2017-07-14 14:15:34 +00:00
Anthony Scemama	ca1cdbe79a	Fixed save_for_qmcpack	2017-07-14 14:13:01 +00:00
Anthony Scemama	85862811ad	Truncation in QMC and 4-idx	2017-07-14 01:26:00 +00:00
Anthony Scemama	67da0834f5	Correct annoying QMC bug	2017-07-14 03:12:46 +02:00
Anthony Scemama	f3b2bea214	Merged QMC modules (#208) ... * Fixed mmap * Truncated wf a la QMC=Chem * Merged QmcChem and qmcpack modules	2017-07-12 23:58:45 +02:00
Anthony Scemama	2c8b68fada	Merged QmcChem and qmcpack modules	2017-07-12 23:47:44 +02:00