a85f1212f3
A lot of renaming
2019-01-05 01:58:19 +01:00
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
8eed3cc30f
Check memory
2018-12-13 16:54:28 +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
ff37982d15
A lot of cleaning
2018-10-19 17:08:38 +02:00
996bb68684
Conlict with python decorator package
2018-10-18 11:16:52 +02:00
f8bda54c75
Fixed MPI
2018-09-09 12:20:33 +02:00
5753d340c8
Restored convert_to_cartesian in resultsFile
2018-07-03 16:22:07 +02:00
5a9b3a3f51
Fixed GAMESS interface
2018-07-03 15:37:05 +02:00
1f8e09e93f
FIxed GAMESS interface
2018-07-03 14:46:02 +02:00
a10f439468
Fixed pseudos with GAMESS interface
2018-07-02 18:29:16 +02:00
7f1099f80f
Merge branch 'LCPQ-master'
2018-06-25 12:41:22 +02:00
7be923f801
Davidson N_states_diag incrementing
2018-05-30 13:46:48 +02:00
7e0c5b609f
Python2
2018-05-15 11:06:16 +02:00
1311fd72bd
Changes for OCaml zmq-5.0
2018-05-09 11:31:32 +02:00
600c82c021
python2
2018-04-30 18:43:32 +02:00
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
cee0b40463
Fixed qp_edit
2018-01-22 01:46:46 +01:00
35708de944
Upgrade to OCaml 4.06 and Core 0.10
2018-01-22 01:20:06 +01:00
b88a0eac78
Removed output variables
2018-01-05 14:38:32 +00:00
c476aa1159
MPI with I/O
2017-11-28 14:20:17 +01:00
1a5a4d5ff2
Introduced MPI for EZFIO accesses
2017-11-28 01:05:28 +01:00
f3501a2eda
Added qp_find_pi_space.ml
2017-09-19 18:59:32 +02:00
54c4a6ed7b
Typos
2017-09-01 14:42:54 +02:00
f2cb73f006
Increased integrals cache to 128 MOs
2017-08-20 12:27:08 +02:00
3764b2b45d
Strating to remove Core
2017-08-18 19:43:52 +02:00
c44a660a97
Fixed pseudo in gamess file
2017-07-24 16:26:01 +02:00
bbb2c925b8
Typo
2017-07-11 07:18:59 +02:00
14158742bf
Review
2017-06-19 09:42:52 +02:00
e986a3cd44
Introduced mo_class in EZFIO
2017-06-13 12:20:55 +02:00
20e7a23ef7
Fixed pseudos
2017-05-24 15:24:51 +02:00
TApplencourt
414aa32463
Add Read / Write for Nuclear Repulsion (usefull for PBC)
2017-05-08 16:27:29 +00:00
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
06efe7ca16
Added -state option to qp_edit
2017-04-12 14:46:12 +02:00
51cff0d890
Truncate wave function with -ndet flag of qp_edit
2017-04-12 13:15:44 +02:00
4715857b07
Pseudo is read from resultsFile
2017-04-11 16:47:16 +02:00
Thomas Applencourt
6185049a20
Merge branch 'master' into master
2017-01-19 16:10:32 -06:00
Thomas Applencourt
16f43222f2
Update qp_convert_output_to_ezfio.py
2016-11-17 10:47:43 -06:00
Thomas Applencourt
2dc3eea92b
Update qp_convert_output_to_ezfio.py
2016-11-17 10:32:36 -06:00
TApplencourt
90418ec728
Working pseudo
2016-11-08 15:29:35 -06:00
TApplencourt
be6cef694c
Add pseudo to qp_convert
2016-11-08 11:40:55 -06:00
c2ccbad730
Repaired broken tests
2016-10-06 17:00:20 +02:00
61daec6ee6
Removed all libint stuff
2016-06-03 11:12:41 +02:00
330de7b32f
H with pseudo doesnt segfault
2016-05-10 18:38:54 +02:00
078ee95e12
Bug in ei_handler
2016-05-04 16:14:59 +02:00
0a226a83f1
Not working
2016-04-16 22:25:35 +02:00
d6b970e8a7
Auto-generation of libint required files
2016-03-22 13:28:03 +01:00
