|
|
07c7804658
|
Fixed itegral8 in CASSD
|
2017-09-14 17:16:33 +02:00 |
|
Anthony Scemama
|
6542a97be4
|
Update EZFIO.cfg
|
2017-09-14 13:52:32 +02:00 |
|
|
|
f42ffa7784
|
Fixed integral8
|
2017-09-14 12:43:18 +02:00 |
|
|
|
1e40552708
|
Cleaning
|
2017-09-14 11:36:27 +02:00 |
|
|
|
091e9a0208
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-09-13 20:48:33 +02:00 |
|
|
|
2da264acd1
|
Fixed OCaml
|
2017-09-13 20:44:12 +02:00 |
|
|
|
a7616ebad4
|
Fixed OCaml
|
2017-09-13 20:41:12 +02:00 |
|
|
|
972147dc6f
|
Fixed MOGuess
|
2017-09-13 18:23:20 +02:00 |
|
|
|
53bca8fc92
|
Fixed EZFIO.cfg
|
2017-09-13 17:37:54 +02:00 |
|
|
|
202a5ac1a2
|
Fixed warning
|
2017-09-13 17:24:29 +02:00 |
|
|
|
a5ff15f459
|
Introduced Phi_S
|
2017-09-13 16:51:46 +02:00 |
|
|
|
788b6cfe49
|
Fixed Huckel guess
|
2017-09-13 10:04:35 +02:00 |
|
|
|
eed7cc8c14
|
Fixed
|
2017-09-13 09:06:32 +02:00 |
|
|
|
485ffb4bef
|
ao_to_mo is broken
|
2017-09-12 01:57:45 +02:00 |
|
|
|
fa58b656f8
|
Fixed AOs to MOs
|
2017-09-11 23:48:52 +02:00 |
|
|
|
54c4a6ed7b
|
Typos
|
2017-09-01 14:42:54 +02:00 |
|
|
|
5ba33d3630
|
Updated Git.ml
|
2017-09-01 14:34:53 +02:00 |
|
|
|
f2cb73f006
|
Increased integrals cache to 128 MOs
|
2017-08-20 12:27:08 +02:00 |
|
|
|
d1c9f179bc
|
OCaml 4.04
|
2017-08-18 19:48:22 +02:00 |
|
|
|
996f46d630
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-08-18 19:47:04 +02:00 |
|
|
|
2244411e0c
|
Merge branch 'LCPQ-master'
Conflicts:
install/scripts/install_ocaml.sh
|
2017-08-18 19:46:54 +02:00 |
|
|
|
c45c393983
|
Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master
|
2017-08-18 19:44:40 +02:00 |
|
|
|
8ff6ab4c89
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-08-18 19:44:07 +02:00 |
|
|
|
3764b2b45d
|
Strating to remove Core
|
2017-08-18 19:43:52 +02:00 |
|
|
|
8523096a90
|
Modified for ocaml 4.04
|
2017-08-18 18:28:33 +02:00 |
|
Anthony Scemama
|
b0ff7d934d
|
Update install_ocaml.sh
|
2017-08-18 15:52:54 +02:00 |
|
Anthony Scemama
|
f754d5917b
|
Update install_ocaml.sh
|
2017-08-18 15:20:24 +02:00 |
|
|
|
16d981e9ee
|
Fix ZMQ installation problem
|
2017-08-18 15:07:54 +02:00 |
|
|
|
fc479f59a6
|
Fix ZMQ installation problem
|
2017-08-18 14:47:11 +02:00 |
|
|
|
aa392551f9
|
Fix ZMQ installation problem
|
2017-08-18 14:45:04 +02:00 |
|
|
|
876411cb61
|
Using OCaml 4.02.3
|
2017-08-18 14:09:48 +02:00 |
|
|
|
3f08cc93a2
|
Using OCaml 4.02.3
|
2017-08-18 13:46:40 +02:00 |
|
|
|
9c19b63f6a
|
Try to pin to ocaml 4.02.1
|
2017-08-18 12:45:43 +02:00 |
|
|
|
6c7d768730
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-08-18 11:18:58 +02:00 |
|
|
|
7e39392fbf
|
Fixed travis
|
2017-08-15 18:41:25 +02:00 |
|
|
|
f5f5c13264
|
fixed travis
|
2017-08-15 18:40:28 +02:00 |
|
|
|
631ef5b54c
|
Fixed GPI2
|
2017-08-15 17:56:23 +02:00 |
|
|
|
26c03c052f
|
N_int_max changed
|
2017-08-12 14:49:16 +02:00 |
|
|
|
586c5e3435
|
Working on aux basis
|
2017-07-25 16:09:19 +02:00 |
|
|
|
c44a660a97
|
Fixed pseudo in gamess file
|
2017-07-24 16:26:01 +02:00 |
|
|
|
76f6de92fd
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-07-22 23:04:23 +02:00 |
|
|
|
4bfd6de1bf
|
Merge branch 'LCPQ-master'
|
2017-07-22 23:03:40 +02:00 |
|
|
|
7aa81feb5f
|
Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master
|
2017-07-22 23:03:30 +02:00 |
|
|
|
f3ceac1fd9
|
Working on GPI2
|
2017-07-22 13:33:28 +02:00 |
|
|
|
b4b1d23f64
|
Fixed gaspi_command
|
2017-07-22 13:16:12 +02:00 |
|
|
|
fe76bd313a
|
Changed mpirun into gaspi_run
|
2017-07-22 12:52:05 +02:00 |
|
|
|
4845b14fdc
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-07-22 12:50:48 +02:00 |
|
|
|
24b9348626
|
Fixed path problem
|
2017-07-22 12:50:44 +02:00 |
|
|
|
1b801590f3
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-07-22 12:50:15 +02:00 |
|
|
|
18f2145b3f
|
Added mpirun in OCaml
|
2017-07-22 12:50:11 +02:00 |
|
