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LCPQ/quantum_package

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TApplencourt-patch-1

TApplencourt-patch-2

complex

master

revert-186-master

v1

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v0.5

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v1.0

v1.1

edd9add59f fixed bug in FOBOSCF master Emmanuel Giner 2019-06-28 00:16:47 +02:00
ef85dcd5b1 FOBOCI compiles Emmanuel Giner 2019-06-27 23:38:05 +02:00
739f5d307d

Update README.md Anthony Scemama 2019-04-09 19:16:50 +02:00
a71c08be3d

Update README.md Anthony Scemama 2019-03-15 08:43:32 +01:00
87109fb96b Fixed EZFIO Anthony Scemama 2019-02-05 21:59:26 +01:00
c669730999

Update README.md Anthony Scemama 2019-02-05 16:28:25 +01:00
5fb7a408b5 Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2019-02-05 16:23:51 +01:00
3c78d54d2b README Anthony Scemama 2019-02-05 16:23:47 +01:00
207215e8f7 Fix: Pass user lib (the one in conf.cfg) to IRP.f90 (#246) Thomas Applencourt 2018-12-09 10:54:54 -06:00
81ed46bd7d

Fix: Pass user lib (the one in conf.cfg) to IRP.f90 TApplencourt-patch-2 Thomas Applencourt 2018-12-06 18:48:51 -06:00
f9e473d703 square determinant coefficients (#242) complex Kevin Gasperich 2018-06-25 02:34:06 -05:00
8a562b6b06

Update qp_convert_qmcpack_to_ezfio.py Thomas Applencourt 2018-06-14 15:29:52 -05:00
318eb9bdae

Merge pull request #241 from kgasperich/patch-4 Thomas Applencourt 2018-06-12 15:39:37 -05:00
eb8176ee18

alpha -> beta Kevin Gasperich 2018-06-12 13:11:57 -05:00
9d6c22e261

Merge pull request #240 from mcbennet/master Thomas Applencourt 2018-06-12 11:39:00 -05:00
f3f3046563 Correcting spin-multiplicity M. Chandler Bennett 2018-06-12 09:30:37 -04:00
8584fde05d

Merge pull request #239 from kgasperich/patch-3 Thomas Applencourt 2018-06-11 18:38:00 -05:00
a9d16778cb

Merge pull request #238 from kgasperich/patch-2 Thomas Applencourt 2018-06-11 18:37:29 -05:00
ebcd925114

change dimension of diagonal_Fock_matrix_mo Kevin Gasperich 2018-06-11 17:55:20 -05:00
be07768026 EZFIO and resultsFile moved to GitLab Anthony Scemama 2018-06-07 10:02:25 +02:00
1eb1e49b60

change 1->2 for beta electron part of cas bitmask Kevin Gasperich 2018-05-22 15:37:59 -05:00
bfb0c8732c corrected conditional related to data types (#234) Kevin Gasperich 2018-05-22 13:51:43 -05:00
156c797ec9 fixed incorrect indices in checking of reverse bielec indexing function (#233) Kevin Gasperich 2018-05-17 11:25:34 -05:00
850c438956

Change the url for GMP. The officiel website is down sometime Thomas Applencourt 2018-05-09 17:17:12 -05:00
91eb591572 Changes for OCaml zmq-5.0 Anthony Scemama 2018-05-09 12:22:54 +02:00
1311fd72bd Changes for OCaml zmq-5.0 Anthony Scemama 2018-05-09 11:31:32 +02:00
596cb71894 Fixed reading MOs Anthony Scemama 2018-05-07 23:26:33 +02:00
de60a016c8

Delete tree_dependency.png Anthony Scemama 2018-05-07 23:44:58 +02:00
548aa4f2fb

Update README.md Thomas Applencourt 2018-05-07 16:37:07 -05:00
ca3b0e9825

Trying to fix jbuilder bug in OCaml installation Anthony Scemama 2018-03-07 19:45:52 +01:00
60a55b1215 Add a symlink lib64->lib (#231) Thomas Applencourt 2018-02-16 14:57:20 -06:00
61e65babd3

Fix for #227 (#228) Anthony Scemama 2018-01-22 02:45:17 +01:00
2d8b0089f3

Fixes #223 (#226) Anthony Scemama 2018-01-13 18:43:34 +01:00
b903b9905b

Merge pull request #224 from scemama/master Thomas Applencourt 2018-01-12 16:35:12 -06:00
d31cca38df Fixes #223 Anthony Scemama 2018-01-12 21:42:37 +01:00
df3963d1f4

Merge pull request #222 from scemama/master Thomas Applencourt 2018-01-10 14:20:24 -06:00
2550047bb2 Fixed mrcc stoch Anthony Scemama 2018-01-10 19:30:02 +01:00
30235b45a1 Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2018-01-10 19:11:08 +01:00
9103c6cf52 Fixed multi-state Anthony Scemama 2018-01-10 18:11:49 +01:00
09ec85f5e9 SCF Anthony Scemama 2018-01-10 16:54:12 +01:00
a1415feab7 Bug H_Core guess Anthony Scemama 2018-01-09 17:34:15 +01:00
5e54333e0f Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2018-01-08 18:27:36 +01:00
9d1ab2848d Fixed linear-dep threshold Anthony Scemama 2018-01-08 18:26:51 +01:00
41b774c064

Distributed davidson may have a bug... Anthony Scemama 2018-01-08 13:41:16 +01:00
a68f3bb909 Fixed travis Anthony Scemama 2018-01-05 18:15:34 +01:00
79f6285472 Fixed nuclei.irp.f Anthony Scemama 2018-01-05 14:39:19 +00:00
b88a0eac78 Removed output variables Anthony Scemama 2018-01-05 14:12:27 +00:00
ddc2dd44e9 Switched back to old 4-idx Anthony Scemama 2018-01-05 15:32:32 +01:00
792288600d Minor changes Anthony Scemama 2018-01-05 15:31:08 +01:00
aeffcfdbb0

Modification to read directly all 1e TApplencourt-patch-1 Thomas Applencourt 2018-01-04 16:27:11 -06:00
ee8d6db3c1 Correct end of line in basis file Anthony Scemama 2017-12-29 16:06:35 +01:00
49d85cf27c State-average weights and Zsh fix Anthony Scemama 2017-12-21 22:59:27 +01:00
cfe0d25d03

Merge pull request #220 from scemama/master Thomas Applencourt 2017-12-20 18:10:08 -06:00
37c07671da

Fix broken QMCPack pseudo (#219) (#59) Anthony Scemama 2017-12-21 00:40:30 +01:00
4a04e769c5 pin old core library Anthony Scemama 2017-12-20 18:02:55 +01:00
279c225f3b

Fix broken QMCPack pseudo (#219) Anthony Scemama 2017-12-19 23:14:03 +01:00
417e6d2027 Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2017-12-19 22:21:34 +01:00
e8df53857a Fixed QMCPack pseudo bug Anthony Scemama 2017-12-19 22:19:29 +01:00
e70bf2800e

Multi-state in qmcpack (#218) Anthony Scemama 2017-12-19 18:33:34 +01:00
65dbaf64c2 Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2017-12-19 18:32:31 +01:00
c4a2b1f9a0 Removed useless file Anthony Scemama 2017-12-19 18:28:53 +01:00
f838765834 Multi-state modification for qmcpack Anthony Scemama 2017-12-19 18:26:24 +01:00
7ebc2ac896

Fixed last merge (#217) Anthony Scemama 2017-12-19 13:48:21 +01:00
d031148512 Fix MPI Anthony Scemama 2017-12-19 11:54:20 +01:00
17e0518410 Revert input coordinates Anthony Scemama 2017-12-19 11:49:48 +01:00
ac37a499d3 Removed debug print Anthony Scemama 2017-12-19 10:07:13 +01:00
28afcc8c59 Fixes #211 Anthony Scemama 2017-12-19 09:59:46 +01:00
eac2c81f98

Merge pull request #216 from scemama/master Thomas Applencourt 2017-12-18 13:08:48 -06:00
333b4b1b07 Fixed MRCEPA Anthony Scemama 2017-12-18 18:40:49 +01:00
7fe2ff4605 Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2017-12-18 18:37:04 +01:00
7bb866e8ad Forgot file Anthony Scemama 2017-12-18 18:05:06 +01:00
e837d7d2ad Compiles Anthony Scemama 2017-12-18 14:31:45 +01:00
864a2955e1 capitalize_ascii Anthony Scemama 2017-12-18 14:07:17 +01:00
87b0257dbe Fixed EZFIO Anthony Scemama 2017-12-18 11:50:10 +01:00
9196d3064e Removed ZMQ in 4idx (temporary) Anthony Scemama 2017-12-18 11:26:38 +01:00
cf28b687e0 Merge branch 'feature/sym' into develop Anthony Scemama 2017-12-18 11:05:15 +01:00
a8254ef73c Removed ZMQ_PUSH Anthony Scemama 2017-12-18 11:05:12 +01:00
0fefc7c20e Merge branch 'master' into develop Anthony Scemama 2017-12-18 10:20:10 +01:00
c83dc311b1 Fix compiling with gfortran Anthony Scemama 2017-12-18 10:19:23 +01:00
0cf6d6c682

Merge LCPQ (#58) Anthony Scemama 2017-12-18 09:35:14 +01:00
87e00d415b

mrcc_zmq updated for recent changes (#57) Anthony Scemama 2017-12-18 09:34:06 +01:00
407abf5d77 Added character tables Anthony Scemama 2017-12-15 19:24:18 +01:00
816e70a683 Added symmetry detection Anthony Scemama 2017-12-14 19:03:51 +01:00
af229e7028 Load balancing in 4idx Anthony Scemama 2017-12-14 14:01:30 +01:00
31b3b7dd79 Fixed 4 idx Anthony Scemama 2017-12-12 22:56:09 +01:00
2ede44f483 Genius amazing parallelism Anthony Scemama 2017-12-12 16:56:14 +01:00
a6ed2457b4 Nested parallelism in 4idx Anthony Scemama 2017-12-12 16:26:48 +01:00
174496c523 Merge branch 'develop' of github.com:scemama/quantum_package into develop Anthony Scemama 2017-12-12 15:28:52 +01:00
60ecb0006f Fixed memory leak in 4idx Anthony Scemama 2017-12-12 15:28:27 +01:00
61d1a2b551 Fixed old FCI: Anthony Scemama 2017-12-08 17:07:28 +01:00
660e87bb30 Fixed one-body DM Anthony Scemama 2017-12-08 17:02:26 +01:00
f93cfb8a6f Revert 4idx Anthony Scemama 2017-12-08 16:17:54 +01:00
ad58d8c55d Removed ezfio_interface file Anthony Scemama 2017-12-08 14:12:39 +01:00
a3c3a32519 Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2017-12-08 14:12:20 +01:00
3747b3c2a8 Merge branch 'develop' of github.com:scemama/quantum_package into develop Anthony Scemama 2017-12-08 14:07:14 +01:00
f2da24ae4c Fixed psi_coef I/O bug Anthony Scemama 2017-12-08 11:49:58 +01:00
2472e63bd5 Removed parallelism in old selection Anthony Scemama 2017-12-08 10:48:09 +01:00
2b1d6bc9fc Cleaning Anthony Scemama 2017-12-08 09:45:18 +01:00
4f0a90bf6a Fixed EZFIO Anthony Scemama 2017-12-07 10:25:36 +01:00
97297f68a8 FCI with NOS Anthony Scemama 2017-12-07 10:02:59 +01:00