LCPQ
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quantum_package
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86 Commits

Author SHA1 Message Date
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 407abf5d77 Added character tables 2017-12-15 19:24:18 +01:00
Anthony Scemama 22e08fa6d6 Fixed bug 2017-06-19 11:14:03 +02:00
Anthony Scemama 4ea46f2b58 Add Titanium image 2016-10-07 21:06:11 +02:00
Anthony Scemama bcade01e46 Added Titanium image 2016-10-07 20:58:30 +02:00
Anthony Scemama c99b0cb299 Missing empty lines at end of basis sets 2016-09-20 09:49:20 +02:00
Anthony Scemama dd441417e8 Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master 
Conflicts:
	config/ifort.cfg
	data/pseudo/tn_df
	plugins/MRCC_Utils/H_apply.irp.f
	src/Determinants/H_apply_zmq.template.f
	src/Determinants/davidson.irp.f
	src/Utils/LinearAlgebra.irp.f
 2016-07-07 13:30:58 +02:00
Yann Garniron ee257c3d6f merge with LCPQ 2016-07-06 16:15:47 +02:00
Anthony Scemama 4b56ae9a3f Merge branch 'LCPQ-master' 2016-07-06 11:30:47 +02:00
Anthony Scemama 8e02fe0497 Selection criterion fixed in var_pt2_ratio 2016-07-05 14:03:03 +02:00
Anthony Scemama 1bb1575da2 Merge pull request #167 from scemama/master 
OpenMP Bug corrected
 2016-06-06 23:30:11 +02:00
Anthony Scemama 177bcb0854 Corrected pseudos 2016-04-04 12:25:47 +02:00
Anthony Scemama 809cf9b045 Added more atoms in pseudo 2016-04-04 11:48:13 +02:00
Anthony Scemama e125ab3e0e Added Trail-Needs small core pseudos 2016-04-03 18:19:35 +02:00
Anthony Scemama 1754dfaca7 Added Trail-Needs pseudopotentials 2016-04-03 17:08:34 +02:00
Anthony Scemama 5065178bb1 QP Logo 2016-03-19 18:22:09 +01:00
TApplencourt 92094534e2 Fix qmc pack converter 2016-03-07 10:51:11 +01:00
Anthony Scemama 20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Emmanuel Giner 2127503405 added tests for all_1h_1p 2016-02-16 12:34:04 +01:00
Anthony Scemama 8a5585c4be Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master 
Conflicts:
	ocaml/qp_create_ezfio_from_xyz.ml
	ocaml/qp_edit.ml
	tests/bats/qp.bats
 2016-01-26 14:43:09 +01:00
Anthony Scemama 6281d6b658 Added basis sets as text files. 2016-01-25 23:38:07 +01:00
Anthony Scemama 4696e3d5a9 Pseudo in OCaml 2016-01-25 15:44:15 +01:00
TApplencourt d8fa797cf8 Add basis set in qp 2016-01-14 15:17:57 +01:00
Thomas Applencourt e6e78a521c installation zlib OK 2015-06-08 20:46:36 +02:00
Thomas Applencourt 4ce217a354 n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +02:00
Thomas Applencourt dcd4017cb9 Fix conflict 2015-04-20 16:08:19 +02:00
Thomas Applencourt 3b59fca0c7 Add EZFIO.cfg in determinants 2015-04-20 15:20:38 +02:00
Thomas Applencourt 78d42e2455 Add ezfio_dir to optional keyword in EZFIO.cfg 2015-04-20 09:48:38 +02:00
Thomas Applencourt db558258b2 Remove WILL be DELETED and change ezfio_with_default in concequance 2015-04-20 09:11:12 +02:00
Anthony Scemama 030c89b957 Solved True/true problem 2015-04-19 16:45:31 +02:00
Anthony Scemama 7d7626df53 Cleaning 2015-04-10 19:32:35 +02:00
Thomas Applencourt 6958490a02 Merge 2015-04-10 18:10:03 +02:00
Thomas Applencourt 1abca0aa68 Trying to merge 2015-04-10 18:05:47 +02:00
Anthony Scemama 102bbb0b4f Lots of minor fixes 2015-04-09 21:46:28 +02:00
Anthony Scemama dcd9310033 Solved problem with lowercases 2015-04-07 10:50:37 +02:00
Anthony Scemama 9b2324ae51 Solved problem with lowercases 2015-04-07 10:17:38 +02:00
Thomas Applencourt 274f2752d0 Add gitignore to ezfio_default for filter generated file 2015-03-31 11:59:47 +02:00
Thomas Applencourt 0a8d393dbc BiInt => Bielec_integrals 2015-03-31 10:51:11 +02:00
Thomas Applencourt 53f473cfae Add EZFIO.cfg to Hartree_fock 2015-03-30 11:17:09 +02:00
Thomas Applencourt ba190353e8 ei_handler now handle ezfio_default 2015-03-27 17:25:57 +01:00
Thomas Applencourt f55e5cf88f with the default_file is beter 2015-03-26 20:32:59 +01:00
Thomas Applencourt 94e06e2a5b Ocaml default on multiple files 2015-03-26 18:24:40 +01:00
Anthony Scemama a094629601 Added Huckel guess and fixed compatibility with new EMSL 2015-03-20 11:34:24 +01:00
Anthony Scemama 5c957cf1f2 Merged eginer-master 2015-03-19 21:14:52 +01:00
Anthony Scemama b7beac4557 Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2) 2015-02-23 12:37:43 +01:00
Anthony Scemama 4a470139d5 Removed useless stuff in data (old input files) 2015-01-15 16:44:55 +01:00
Anthony Scemama 0bd44eb5cc Installation of a static binary for curl 2015-01-12 18:51:47 +01:00
Anthony Scemama dbe5d038d7 Forgot -p0 option to patch corrected 2015-01-12 17:30:39 +01:00
Anthony Scemama 1e60e9c920 Curl compiled by default with insecure SSL patch 2015-01-12 17:24:10 +01:00