|
|
434c1d1e61
|
Updated tests in Spherical AOs
|
2016-01-27 00:50:45 +01:00 |
|
|
|
8a566b1e63
|
Implemented Spherical AOs
|
2016-01-27 00:19:08 +01:00 |
|
Anthony Scemama
|
1ae417c08f
|
Merge pull request #129 from scemama/master
Cleaning between merges
|
2016-01-26 15:27:19 +01:00 |
|
|
|
6162685051
|
Corrected qp_print_basis
|
2016-01-26 15:17:25 +01:00 |
|
|
|
e2836ee5e0
|
Merge branch 'LCPQ-master'
|
2016-01-26 15:08:24 +01:00 |
|
|
|
790e46f506
|
Moved Python script for qmcpack in qmcpack module
|
2016-01-26 15:08:09 +01:00 |
|
|
|
6361e1bf9c
|
Merge thomas
|
2016-01-26 15:05:46 +01:00 |
|
|
|
646b22ca38
|
Merge branch 'scemama-master'
|
2016-01-26 14:43:29 +01:00 |
|
|
|
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
|
e46ff1e2fd
|
README.md
|
2016-01-26 01:40:14 +01:00 |
|
|
|
fa2187fea0
|
Corrected again bug for 64th MO
|
2016-01-26 01:08:07 +01:00 |
|
|
|
1bbb2d3e3d
|
Repaired tests
|
2016-01-26 00:26:27 +01:00 |
|
|
|
6281d6b658
|
Added basis sets as text files.
|
2016-01-25 23:38:07 +01:00 |
|
|
|
42b0f7ed13
|
Pseudo is set by ocaml functions
|
2016-01-25 22:45:23 +01:00 |
|
|
|
a78852b96a
|
Corrected bug in Slater rules (64th MO)
|
2016-01-25 22:17:55 +01:00 |
|
Yann Garniron
|
f5a32e698f
|
merged
|
2016-01-25 16:13:43 +01:00 |
|
Yann Garniron
|
9bb0c90a40
|
merged
|
2016-01-25 16:11:26 +01:00 |
|
|
|
4696e3d5a9
|
Pseudo in OCaml
|
2016-01-25 15:44:15 +01:00 |
|
Thomas Applencourt
|
263bdd0f6c
|
Merge pull request #35 from scemama/master
Merge qmcpack
|
2016-01-25 15:16:05 +01:00 |
|
Thomas Applencourt
|
0dd6fc2be5
|
Merge pull request #34 from LCPQ/master
Merge
|
2016-01-25 10:50:04 +01:00 |
|
|
|
ef81bcb0b4
|
Corrected
|
2016-01-19 17:35:32 +01:00 |
|
|
|
ae9599c601
|
Added qmcpack module
|
2016-01-19 17:06:57 +01:00 |
|
Anthony Scemama
|
91dd73d115
|
Merge pull request #126 from scemama/master
Level shift was deactivated
|
2016-01-19 08:06:23 -06:00 |
|
|
|
824c539800
|
Level shift was misplaced
|
2016-01-18 23:11:55 +01:00 |
|
TApplencourt
|
f1b2c902e1
|
Beter anouar script
|
2016-01-15 16:59:08 +01:00 |
|
Anthony Scemama
|
8d7de4d78f
|
Merge pull request #125 from TApplencourt/master
Split pseudo and all electron basis set
|
2016-01-15 09:39:39 -06:00 |
|
TApplencourt
|
8d4555fb0c
|
Merge branch 'LCPQ-master'
|
2016-01-15 16:34:00 +01:00 |
|
TApplencourt
|
ce5f39873b
|
Empty line...
|
2016-01-15 16:33:50 +01:00 |
|
TApplencourt
|
8818ef929e
|
Fix merging problem
|
2016-01-15 16:29:44 +01:00 |
|
TApplencourt
|
a2eb71bb27
|
Restor EMSL be dowloand in LCPQ
|
2016-01-15 16:27:43 +01:00 |
|
TApplencourt
|
b1190ec106
|
Beter convert qmcpack
|
2016-01-15 16:27:02 +01:00 |
|
TApplencourt
|
7be215fb43
|
Add qmcpack pack converter
|
2016-01-15 15:19:40 +01:00 |
|
TApplencourt
|
377831ff6f
|
Add qmcpack pack converter
|
2016-01-15 11:52:32 +01:00 |
|
TApplencourt
|
70aeadfe54
|
Fancy
|
2016-01-15 10:59:21 +01:00 |
|
TApplencourt
|
9147569122
|
Chance qp.bats for new basis set usage
|
2016-01-15 10:56:34 +01:00 |
|
TApplencourt
|
6f0fb8dad0
|
Working with the new emsl
|
2016-01-15 10:26:42 +01:00 |
|
Anthony Scemama
|
099c589d78
|
Merge pull request #123 from scemama/master
Using normalized AOs now
|
2016-01-14 12:45:22 -06:00 |
|
|
|
42613a384f
|
install_ocaml.sh corrected
|
2016-01-14 18:15:54 +01:00 |
|
TApplencourt
|
643b3d1cec
|
Add missing $
|
2016-01-14 17:59:56 +01:00 |
|
TApplencourt
|
63315d459c
|
Beter version handle
|
2016-01-14 17:47:18 +01:00 |
|
Thomas Applencourt
|
626f4aafbd
|
Merge pull request #32 from scemama/master
Renamed test in tests
|
2016-01-14 17:42:16 +01:00 |
|
|
|
c2ae5bf131
|
Renamed test in tests
|
2016-01-14 17:12:37 +01:00 |
|
Thomas Applencourt
|
eae5729c85
|
Merge pull request #31 from scemama/master
Merge with Scema
|
2016-01-14 17:05:16 +01:00 |
|
|
|
391c7b3362
|
source quantum_package.rc in travis
|
2016-01-14 17:03:55 +01:00 |
|
TApplencourt
|
acd7918e8e
|
Merge branch 'scemama-master'
|
2016-01-14 17:01:01 +01:00 |
|
TApplencourt
|
f8d44cc0c5
|
Fixing issue
|
2016-01-14 17:00:46 +01:00 |
|
TApplencourt
|
1969a463fe
|
Some modif for the interface with qmcpack
|
2016-01-14 15:18:31 +01:00 |
|
TApplencourt
|
d8fa797cf8
|
Add basis set in qp
|
2016-01-14 15:17:57 +01:00 |
|
|
|
06cada2d92
|
Minor changes in tests
|
2016-01-06 20:53:40 +01:00 |
|
|
|
780cc7ec3c
|
Removed annoying HBO test
|
2016-01-05 02:00:20 +01:00 |
|
