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mirror of https://github.com/LCPQ/quantum_package synced 2024-07-23 03:07:34 +02:00
Commit Graph

2730 Commits

Author SHA1 Message Date
Emmanuel Giner
edd9add59f fixed bug in FOBOSCF 2019-06-28 00:16:47 +02:00
Emmanuel Giner
ef85dcd5b1 FOBOCI compiles 2019-06-27 23:38:05 +02:00
739f5d307d
Update README.md 2019-04-09 19:16:50 +02:00
a71c08be3d
Update README.md 2019-03-15 08:43:32 +01:00
87109fb96b Fixed EZFIO 2019-02-05 21:59:26 +01:00
c669730999
Update README.md 2019-02-05 16:28:25 +01:00
5fb7a408b5 Merge branch 'master' of github.com:LCPQ/quantum_package 2019-02-05 16:23:51 +01:00
3c78d54d2b README 2019-02-05 16:23:47 +01:00
Thomas Applencourt
207215e8f7 Fix: Pass user lib (the one in conf.cfg) to IRP.f90 (#246) 2018-12-09 17:54:54 +01:00
Kevin Gasperich
f9e473d703 square determinant coefficients (#242) 2018-06-25 09:34:06 +02:00
Thomas Applencourt
8a562b6b06
Update qp_convert_qmcpack_to_ezfio.py
Fix too long gms  converter
2018-06-14 15:29:52 -05:00
Thomas Applencourt
318eb9bdae
Merge pull request #241 from kgasperich/patch-4
alpha/beta correction
2018-06-12 15:39:37 -05:00
Kevin Gasperich
eb8176ee18
alpha -> beta 2018-06-12 13:11:57 -05:00
Thomas Applencourt
9d6c22e261
Merge pull request #240 from mcbennet/master
Correcting spin-multiplicity
2018-06-12 11:39:00 -05:00
M. Chandler Bennett
f3f3046563 Correcting spin-multiplicity 2018-06-12 09:30:37 -04:00
Thomas Applencourt
8584fde05d
Merge pull request #239 from kgasperich/patch-3
change dimension of diagonal_Fock_matrix_mo
2018-06-11 18:38:00 -05:00
Thomas Applencourt
a9d16778cb
Merge pull request #238 from kgasperich/patch-2
change 1->2 for beta electron part of cas bitmask
2018-06-11 18:37:29 -05:00
Kevin Gasperich
ebcd925114
change dimension of diagonal_Fock_matrix_mo 2018-06-11 17:55:20 -05:00
be07768026 EZFIO and resultsFile moved to GitLab 2018-06-07 10:02:25 +02:00
Kevin Gasperich
1eb1e49b60
change 1->2 for beta electron part of cas bitmask 2018-05-22 15:37:59 -05:00
Kevin Gasperich
bfb0c8732c corrected conditional related to data types (#234)
difference between out_val and tmp_val is integral_kind (instead of key_kind)
2018-05-22 20:51:43 +02:00
Kevin Gasperich
156c797ec9 fixed incorrect indices in checking of reverse bielec indexing function (#233) 2018-05-17 18:25:34 +02:00
Thomas Applencourt
850c438956
Change the url for GMP. The officiel website is down sometime 2018-05-09 17:17:12 -05:00
91eb591572 Changes for OCaml zmq-5.0 2018-05-09 12:22:54 +02:00
1311fd72bd Changes for OCaml zmq-5.0 2018-05-09 11:31:32 +02:00
596cb71894 Fixed reading MOs 2018-05-07 23:49:46 +02:00
de60a016c8
Delete tree_dependency.png 2018-05-07 23:44:58 +02:00
Thomas Applencourt
548aa4f2fb
Update README.md 2018-05-07 16:37:07 -05:00
Anthony Scemama
ca3b0e9825
Trying to fix jbuilder bug in OCaml installation 2018-03-07 19:45:52 +01:00
Thomas Applencourt
60a55b1215 Add a symlink lib64->lib (#231) 2018-02-16 21:57:20 +01:00
Anthony Scemama
61e65babd3
Fix for #227 (#228)
* Fixes #223

* Upgrade to OCaml 4.06 and Core 0.10

* Fixes #223 (#226) (#61)

* Fixed qp_edit
2018-01-22 02:45:17 +01:00
Anthony Scemama
2d8b0089f3
Fixes #223 (#226) 2018-01-13 18:43:34 +01:00
Thomas Applencourt
b903b9905b
Merge pull request #224 from scemama/master
Fixes  #223
2018-01-12 16:35:12 -06:00
d31cca38df Fixes #223 2018-01-12 21:42:37 +01:00
Thomas Applencourt
df3963d1f4
Merge pull request #222 from scemama/master
Bug fixes
2018-01-10 14:20:24 -06:00
2550047bb2 Fixed mrcc stoch 2018-01-10 19:30:02 +01:00
30235b45a1 Merge branch 'master' of github.com:scemama/quantum_package 2018-01-10 19:11:08 +01:00
9103c6cf52 Fixed multi-state 2018-01-10 18:55:08 +01:00
09ec85f5e9 SCF 2018-01-10 16:54:12 +01:00
a1415feab7 Bug H_Core guess 2018-01-09 17:34:15 +01:00
5e54333e0f Merge branch 'master' of github.com:LCPQ/quantum_package 2018-01-08 18:27:36 +01:00
9d1ab2848d Fixed linear-dep threshold 2018-01-08 18:26:51 +01:00
Anthony Scemama
41b774c064
Distributed davidson may have a bug... 2018-01-08 13:41:16 +01:00
a68f3bb909 Fixed travis 2018-01-05 18:15:34 +01:00
79f6285472 Fixed nuclei.irp.f 2018-01-05 14:39:19 +00:00
b88a0eac78 Removed output variables 2018-01-05 14:38:32 +00:00
ddc2dd44e9 Switched back to old 4-idx 2018-01-05 15:32:32 +01:00
792288600d Minor changes 2018-01-05 15:31:08 +01:00
ee8d6db3c1 Correct end of line in basis file 2017-12-29 16:06:35 +01:00
49d85cf27c State-average weights and Zsh fix 2017-12-21 22:59:27 +01:00