b8322eb01d
Added qp_reset
2019-01-16 18:24:24 +01:00
f42affd833
fixed qp_path
2019-01-16 17:45:18 +01:00
Emmanuel Giner
6ada723926
Merge pull request #62 from scemama/master
...
merge
2019-01-16 15:03:47 +01:00
fd93373543
Working on doc
2019-01-16 11:47:09 +01:00
Emmanuel Giner
a98a498bd4
modified scripts/hello.py
2019-01-15 23:42:36 +01:00
c1af929527
ASCII
2019-01-15 23:31:41 +01:00
3529637c32
Fixed qp_srun
2019-01-15 10:37:19 +01:00
78c58cd351
Fixed qp_plugins -u
2019-01-15 00:48:28 +01:00
1ed1733332
Improved qp completion
2019-01-14 22:37:24 +01:00
cd7d0280d7
Fixed options
2019-01-14 19:52:41 +01:00
316fb508d5
Cleaning in scripts
2019-01-14 15:20:51 +01:00
54a5e30c1d
fixed qp_export_as_tgz
2019-01-13 14:43:58 +01:00
245d51d118
Improved irpf90 installation
2019-01-13 14:22:10 +01:00
b83ab276ad
Update qp_export_as_tgz
2019-01-13 13:47:05 +01:00
69faa958f6
Fixed tests
2019-01-12 15:24:58 +01:00
5b94cf4ad7
Cleaning
2019-01-12 11:51:57 +01:00
43a9f7f302
fixed qp_convert
2019-01-12 02:41:16 +01:00
cf2fa908e2
Merge branch 'toto' of github.com:eginer/quantum_package
2019-01-11 19:58:21 +01:00
43c42b05e5
Can extract multiple states
2019-01-11 19:49:48 +01:00
815b7b2d18
Command_line.ml
2019-01-11 19:10:12 +01:00
Emmanuel Giner
443a0f59e5
Merge pull request #53 from scemama/master
...
merge
2019-01-10 17:55:41 +01:00
Emmanuel Giner
c53b3ebade
renaming massive on one e density
2019-01-09 19:16:58 +01:00
Thomas Applencourt
314e98a0d1
Little refractoring ( #88 )
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* Fix header
* little refractoring
* Follow good bash rules
* Update ifort.cfg
* One liners
2019-01-09 16:00:56 +01:00
bca983cd84
Updated scripts
2019-01-08 18:16:50 +01:00
62f0d2fc52
Doc
2019-01-08 11:10:41 +01:00
9aee7fab76
Added FCI tests
2019-01-07 16:16:56 +01:00
c48b0fa6f7
Merge branch 'toto' of git://github.com/eginer/quantum_package
2019-01-07 01:43:56 +01:00
f88bbbf11a
Documentation
2019-01-07 00:39:54 +01:00
61bc71a1c6
Shortened tests for Travis
2019-01-07 00:25:08 +01:00
Emmanuel Giner
6c9d4c3e21
Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
2019-01-06 20:45:13 +01:00
beddd31c60
Rename one_e and two_e
2019-01-05 02:58:15 +01:00
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 )
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* 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
d2179f5fab
Fixed travis
2019-01-04 19:14:46 +01:00
Emmanuel Giner
15c15a65f7
merge with Toto
2019-01-04 16:42:55 +01:00
c297dbef83
qp_test can run only one test
2019-01-04 03:21:42 +01:00
Emmanuel Giner
7d5b24f404
modified qp_e_conv_fci for pdf
2019-01-04 02:18:54 +01:00
Emmanuel Giner
d924386eed
added qp_e_conv_fci and print_e_conv.irp.f
2019-01-04 02:17:55 +01:00
Anthony Scemama
c7894e3419
Toto ( #84 )
...
* minor changes in README.rst of many src files
* added ROHF_b2.gms.out
* modified some scripts
* modified README.rst
* modifs in docs/intro
* added qp_e_conv_fci
* changed the doc
* added some README.rst
* modifs in docs
* introduced the sgn grids
* added 21.rsks.bats
2019-01-02 21:48:54 +01:00
Emmanuel Giner
6d808df0a0
changed the doc
2018-12-29 16:04:53 +01:00
Emmanuel Giner
814613fe7b
added qp_e_conv_fci
2018-12-29 15:24:35 +01:00
3974f18dcd
Added many test files
2018-12-28 16:09:36 +01:00
Emmanuel Giner
55eb3a8301
modified some scripts
2018-12-28 15:08:07 +01:00
Emmanuel Giner
6e0a411d6b
added ROHF_b2.gms.out
2018-12-28 15:08:07 +01:00
Emmanuel Giner
8ce4d462c8
minor changes in README.rst of many src files
2018-12-28 15:08:07 +01:00
aa48b24f0d
Moved qp_plugins
2018-12-28 15:06:27 +01:00
e4b1f333dc
Updated tests
2018-12-25 10:55:40 +01:00
3b2a2f66ca
plugins file in docs
2018-12-25 10:32:28 +01:00
414df84781
Installation of external plugin works
2018-12-21 18:35:56 +01:00
