1ef1037324
branch 'garniron-master'
2020-12-19 15:28:02 +01:00
f5dbaaf452
Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
2020-12-19 15:27:41 +01:00
Emmanuel Giner
edd9add59f
fixed bug in FOBOSCF
2019-06-28 00:16:47 +02:00
Emmanuel Giner
ef85dcd5b1
FOBOCI compiles
2019-06-27 23:38:05 +02:00
739f5d307d
Update README.md
2019-04-09 19:16:50 +02:00
a71c08be3d
Update README.md
2019-03-15 08:43:32 +01:00
87109fb96b
Fixed EZFIO
2019-02-05 21:59:26 +01:00
c669730999
Update README.md
2019-02-05 16:28:25 +01:00
5fb7a408b5
Merge branch 'master' of github.com:LCPQ/quantum_package
2019-02-05 16:23:51 +01:00
3c78d54d2b
README
2019-02-05 16:23:47 +01:00
Thomas Applencourt
207215e8f7
Fix: Pass user lib (the one in conf.cfg) to IRP.f90 ( #246 )
2018-12-09 17:54:54 +01:00
Kevin Gasperich
f9e473d703
square determinant coefficients ( #242 )
2018-06-25 09:34:06 +02:00
Thomas Applencourt
8a562b6b06
Update qp_convert_qmcpack_to_ezfio.py
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Fix too long gms converter
2018-06-14 15:29:52 -05:00
Thomas Applencourt
318eb9bdae
Merge pull request #241 from kgasperich/patch-4
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alpha/beta correction
2018-06-12 15:39:37 -05:00
Kevin Gasperich
eb8176ee18
alpha -> beta
2018-06-12 13:11:57 -05:00
Thomas Applencourt
9d6c22e261
Merge pull request #240 from mcbennet/master
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Correcting spin-multiplicity
2018-06-12 11:39:00 -05:00
M. Chandler Bennett
f3f3046563
Correcting spin-multiplicity
2018-06-12 09:30:37 -04:00
Thomas Applencourt
8584fde05d
Merge pull request #239 from kgasperich/patch-3
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change dimension of diagonal_Fock_matrix_mo
2018-06-11 18:38:00 -05:00
Thomas Applencourt
a9d16778cb
Merge pull request #238 from kgasperich/patch-2
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change 1->2 for beta electron part of cas bitmask
2018-06-11 18:37:29 -05:00
Kevin Gasperich
ebcd925114
change dimension of diagonal_Fock_matrix_mo
2018-06-11 17:55:20 -05:00
be07768026
EZFIO and resultsFile moved to GitLab
2018-06-07 10:02:25 +02:00
Kevin Gasperich
1eb1e49b60
change 1->2 for beta electron part of cas bitmask
2018-05-22 15:37:59 -05:00
Kevin Gasperich
bfb0c8732c
corrected conditional related to data types ( #234 )
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difference between out_val and tmp_val is integral_kind (instead of key_kind)
2018-05-22 20:51:43 +02:00
Kevin Gasperich
156c797ec9
fixed incorrect indices in checking of reverse bielec indexing function ( #233 )
2018-05-17 18:25:34 +02:00
Thomas Applencourt
850c438956
Change the url for GMP. The officiel website is down sometime
2018-05-09 17:17:12 -05:00
91eb591572
Changes for OCaml zmq-5.0
2018-05-09 12:22:54 +02:00
1311fd72bd
Changes for OCaml zmq-5.0
2018-05-09 11:31:32 +02:00
596cb71894
Fixed reading MOs
2018-05-07 23:49:46 +02:00
de60a016c8
Delete tree_dependency.png
2018-05-07 23:44:58 +02:00
Thomas Applencourt
548aa4f2fb
Update README.md
2018-05-07 16:37:07 -05:00
garniron
0afa02fcf9
Merge pull request #22 from scemama/master
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Merge alors!
2018-05-07 12:12:42 +02:00
Anthony Scemama
b91c9ebad1
Merge Anouar ( #69 )
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* Converter for Pyscf
* Scripts to read integrals and metadata and generates fake ezfio
* update README
* Trying to fix jbuilder bug in OCaml installation
* Do AO->MO transformation from pyscf in QP
* Optimization of reader due to format creux
* Optimization of reader due to format creux 2
2018-05-07 12:06:25 +02:00
db72510ce4
Python2
2018-05-02 19:52:23 +02:00
600c82c021
python2
2018-04-30 18:43:32 +02:00
733cbc1dbf
Merge branch 'master' of github.com:scemama/quantum_package
2018-04-12 16:01:42 +02:00
85bb6ac5f4
Added barycentric PT
2018-04-12 15:49:41 +02:00
f3a79c2316
Barycentric energy
2018-04-12 15:29:44 +02:00
7411dd2891
analyze_wf
2018-04-09 18:34:45 +02:00
4cbe7d33a2
debug
2018-03-29 10:31:35 +02:00
af1c600a53
Added shifted_bk_slave
2018-03-26 12:06:18 +02:00
5a8ab847b9
Multistate dressing OK
2018-03-23 13:47:47 +01:00
d238310394
Fixed test
2018-03-20 17:47:33 +01:00
7d18772ba4
Fixed test
2018-03-20 17:23:00 +01:00
Anthony Scemama
437df9439d
corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk ( #68 )
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* corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk
* removed set_generators_bitmasks_as_holes_and_particles from dress_zmq
* removed dress_zmq dependency to MRCC_Utils
2018-03-20 13:11:53 +01:00
b3bade7c9f
debug in abort
2018-03-20 08:52:46 +01:00
Anthony Scemama
205d786c3a
Trying to fix jbuilder bug in OCaml installation ( #66 )
2018-03-16 17:10:54 +01:00
0bd2e27054
Merge branch 'master' of github.com:scemama/quantum_package
2018-03-14 10:09:30 +01:00
7e7080dba3
Added AVnZ-BFD
2018-03-14 10:09:09 +01:00
Anthony Scemama
b29fb01e6f
Trying to fix jbuilder bug in OCaml installation ( #65 )
2018-03-11 19:30:24 +01:00
Anthony Scemama
ca3b0e9825
Trying to fix jbuilder bug in OCaml installation
2018-03-07 19:45:52 +01:00
