af55bf49a1
A lot of renaming
2019-01-05 01:11:55 +01:00
Thomas Applencourt
3c6942c690
Add new IO point for better restarting ( #86 )
...
* Add new IO point for beter restarting
* Fix configure for bats
* Fix missing file. Standardize the way to construct hamiltonien
* Do not provide *_pseudo_integral if not needed. Remove false dependency in the dataflow graph
* Add automatic generation of provider for disk_acess
* Fix naming of provider from Disk_acess
* Fix diskacess generation
* Remove spurious files
* Change logic in naming
* Add more layer of io for ao_one_e_integrals
* Add IO layer for MO one e fix AO one
* Why not...
* Update configure
2019-01-04 22:57:29 +01:00
d8a515a683
Deactivated cache_compile by default
2018-12-21 15:20:54 +01:00
f28bc742a8
Fixing travis
2018-12-21 01:12:51 +01:00
898c194219
config files
2018-12-21 00:45:50 +01:00
a4f11b12fe
Updated documentation
2018-12-21 00:13:41 +01:00
f7dbd8702e
Accelerated algorithm for S2
2018-11-21 10:26:23 +01:00
Anthony Scemama
8f89e3d239
Nocurl ( #75 )
...
* Documentation
* Improved qp_set_frozen_core
* Changed all ishft
* New install script OK
* Variable level shift in HF
2018-11-20 11:33:07 +01:00
5b6067ea2f
Cleaning plugins
2018-10-19 11:32:58 +02:00
02ff02256d
Merge branch 'alpha_factory' of github.com:garniron/quantum_package
2018-02-26 19:06:11 +01:00
Yann Garniron
045109056f
bug with zmq_state
2018-01-13 01:55:54 +01:00
a8254ef73c
Removed ZMQ_PUSH
2017-12-18 11:05:12 +01:00
d98805b3e5
Added ZMQ 4idx
2017-12-05 18:54:10 +01:00
2e5752f8f5
Parallelism OK with 50 nodes
2017-11-29 19:10:27 +01:00
db0e74bf37
Replace subs by funcs in ZMQ
2017-11-29 17:28:55 +01:00
6b0b988ee8
Fixed overflow
2017-11-27 23:38:48 +01:00
68967d2101
Improved Parallelism
2017-11-27 23:18:18 +01:00
a9aeda4958
Packed tasks for PT2 stoch
2017-11-27 19:44:29 +01:00
3aa99f23b6
ZMQ_PUSH
2017-11-27 12:07:27 +01:00
4243595a17
reset ifort_mpi.cfg
2017-11-27 02:20:34 +01:00
d6ac6e6e73
Debugging
2017-11-26 11:15:58 +01:00
e111130454
MPI broadcast works
2017-11-23 12:17:47 +01:00
e55a1565e8
MPI test is OK
2017-11-23 10:35:13 +01:00
334f165ff1
First MPI tests seem OK
2017-11-22 17:07:16 +01:00
c179484238
Cleaning
2017-10-30 12:26:23 +01:00
Emmanuel Giner
301b459f1b
Merge http://github.com/scemama/quantum_package
2017-10-27 12:21:45 +02:00
Emmanuel Giner
b447da300e
Modifs Manus
2017-10-27 12:20:00 +02:00
9776667a3a
README
2017-09-20 12:48:37 +02:00
0e334e108f
Manual install of Lapack
2017-09-14 18:36:21 +02:00
899a764147
Manual install of Lapack
2017-09-14 18:13:20 +02:00
400225bd7b
travis openblas
2017-09-14 17:47:09 +02:00
07c7804658
Fixed itegral8 in CASSD
2017-09-14 17:16:33 +02:00
26c03c052f
N_int_max changed
2017-08-12 14:49:16 +02:00
4cb4d5e416
Working on Slater dressing
2017-06-08 22:15:42 +02:00
0fdd35c934
Fixed MP2_wf
2017-05-31 02:03:29 +02:00
e1dbd6795d
Fixed for new IRPF90
2017-05-16 16:58:24 +02:00
ae4d564839
Added assert flag for travis
2017-05-16 15:54:34 +02:00
98f3692f4c
Merged scemama-master
2017-04-20 19:18:16 +02:00
Anthony Scemama
a2750bb55c
Revert "merge with main branch"
2017-04-20 08:48:06 +02:00
Emmanuel Giner
03c50ebd2f
merged with toto
2017-04-13 16:27:08 +02:00
1d6593a288
pedantic changes
2017-04-12 19:29:21 +02:00
d89cbacca5
Compiles with gfortran
2017-04-12 15:05:48 +02:00
Emmanuel Giner
dd981ed4e9
Merge branch 'master' of https://github.com/eginer/quantum_package
2017-03-17 11:47:11 +01:00
Emmanuel Giner
e8e7985429
minor changes in plugins/FOBOCI/SC2_1h1p.irp.f
2017-03-17 11:46:43 +01:00
Emmanuel Giner
a72b890b92
debugging FOBOCI
2017-03-16 21:21:27 +01:00
2b6a0b6c65
Added travis.cfg
2016-11-14 20:07:04 +01:00
ee4e3eaa8e
Fixed make_s2_eigenfunction
2016-11-08 12:46:47 +01:00
a3e2292b8e
Merge with Dr. Giner
2016-11-02 21:46:12 +01:00
Emmanuel Giner
d13853691a
conflicts minimized for merge
2016-11-02 17:39:39 +01:00
Emmanuel Giner
82a29d5603
no vvv integrals is ok
2016-10-11 19:03:23 +02:00