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 |
 Anthony Scemama
|
739f5d307d
|
Update README.md
|
2019-04-09 19:16:50 +02:00 |
|
Anthony Scemama
|
a71c08be3d
|
Update README.md
|
2019-03-15 08:43:32 +01:00 |
|
Anthony Scemama
|
87109fb96b
|
Fixed EZFIO
|
2019-02-05 21:59:26 +01:00 |
|
Anthony Scemama
|
c669730999
|
Update README.md
|
2019-02-05 16:28:25 +01:00 |
|
Anthony Scemama
|
5fb7a408b5
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2019-02-05 16:23:51 +01:00 |
|
Anthony Scemama
|
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 |
|
Anthony Scemama
|
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 |
|
Anthony Scemama
|
91eb591572
|
Changes for OCaml zmq-5.0
|
2018-05-09 12:22:54 +02:00 |
|
Anthony Scemama
|
1311fd72bd
|
Changes for OCaml zmq-5.0
|
2018-05-09 11:31:32 +02:00 |
|
Anthony Scemama
|
596cb71894
|
Fixed reading MOs
|
2018-05-07 23:49:46 +02:00 |
|
Anthony Scemama
|
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 |
|
Anthony Scemama
|
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 |
|
Anthony Scemama
|
2550047bb2
|
Fixed mrcc stoch
|
2018-01-10 19:30:02 +01:00 |
|
Anthony Scemama
|
30235b45a1
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-01-10 19:11:08 +01:00 |
|
Anthony Scemama
|
9103c6cf52
|
Fixed multi-state
|
2018-01-10 18:55:08 +01:00 |
|
Anthony Scemama
|
09ec85f5e9
|
SCF
|
2018-01-10 16:54:12 +01:00 |
|
Anthony Scemama
|
a1415feab7
|
Bug H_Core guess
|
2018-01-09 17:34:15 +01:00 |
|
Anthony Scemama
|
5e54333e0f
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2018-01-08 18:27:36 +01:00 |
|
Anthony Scemama
|
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 |
|
Anthony Scemama
|
a68f3bb909
|
Fixed travis
|
2018-01-05 18:15:34 +01:00 |
|
Anthony Scemama
|
79f6285472
|
Fixed nuclei.irp.f
|
2018-01-05 14:39:19 +00:00 |
|
Anthony Scemama
|
b88a0eac78
|
Removed output variables
|
2018-01-05 14:38:32 +00:00 |
|
Anthony Scemama
|
ddc2dd44e9
|
Switched back to old 4-idx
|
2018-01-05 15:32:32 +01:00 |
|
Anthony Scemama
|
792288600d
|
Minor changes
|
2018-01-05 15:31:08 +01:00 |
|
Anthony Scemama
|
ee8d6db3c1
|
Correct end of line in basis file
|
2017-12-29 16:06:35 +01:00 |
|
Anthony Scemama
|
49d85cf27c
|
State-average weights and Zsh fix
|
2017-12-21 22:59:27 +01:00 |