Thomas Applencourt
|
e08bc59742
|
Update README.md
|
2016-02-03 17:56:48 +01:00 |
|
Thomas Applencourt
|
0dbd2ad08b
|
Update qp_convert_qmcpack_from_ezfio.py
|
2016-02-03 17:46:14 +01:00 |
|
Anthony Scemama
|
56ec2abe21
|
Merge pull request #132 from scemama/master
Corrected bug when generating pseudopotentials
|
2016-02-03 00:45:12 +01:00 |
|
|
d94138cfed
|
Corrected bug when writing pseudo to EZFIO
|
2016-02-03 00:37:03 +01:00 |
|
TApplencourt
|
7453b47f14
|
qmcpack No phase reorder and only one basis by atom
|
2016-02-02 16:20:12 +01:00 |
|
garniron
|
83c38c4a55
|
Merge pull request #7 from LCPQ/master
update
|
2016-01-29 15:07:05 +01:00 |
|
Yann Garniron
|
8f658f3a17
|
Merge branch 'master' into microlist
|
2016-01-29 10:56:04 +01:00 |
|
Yann Garniron
|
111a47cbf9
|
qp_edit
|
2016-01-29 10:19:33 +01:00 |
|
|
ccc061fbeb
|
Introduced MR-CEPA. Not working yet
|
2016-01-28 14:50:24 +01:00 |
|
|
9d3900c7ee
|
qp_module is now case insensitive
|
2016-01-27 17:15:57 +01:00 |
|
Anthony Scemama
|
3fad040590
|
Merge pull request #131 from scemama/master
Calculations in Spherical coordinates
|
2016-01-27 17:03:20 +01:00 |
|
TApplencourt
|
99a9ba01e1
|
Same phase for the MOs than gamess
|
2016-01-27 10:48:10 +01:00 |
|
|
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 |
|