7f1099f80f
Merge branch 'LCPQ-master'
2018-06-25 12:41:22 +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
M. Chandler Bennett
f3f3046563
Correcting spin-multiplicity
2018-06-12 09:30:37 -04:00
5f01696640
Merge branch 'master' of github.com:scemama/quantum_package
2018-05-07 15:51:07 +02:00
8ee9f7ed9b
truncate_wf_spin
2018-05-07 15:51:02 +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
187d7dc66f
Moved DavidsonDressed in plugins
2018-02-19 15:14:17 +01:00
Anthony Scemama
279c225f3b
Fix broken QMCPack pseudo ( #219 )
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* Fixes #211
* Removed debug print
* Revert input coordinates
* Fix MPI
* Multi-state modification for qmcpack
* Removed useless file
* Fixed QMCPack pseudo bug
2017-12-19 23:14:03 +01:00
e8df53857a
Fixed QMCPack pseudo bug
2017-12-19 22:19:29 +01:00
Anthony Scemama
e70bf2800e
Multi-state in qmcpack ( #218 )
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* Fixes #211
* Removed debug print
* Revert input coordinates
* Fix MPI
* Multi-state modification for qmcpack
* Removed useless file
2017-12-19 18:33:34 +01:00
f838765834
Multi-state modification for qmcpack
2017-12-19 18:27:39 +01:00
Anthony Scemama
7ebc2ac896
Fixed last merge ( #217 )
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* Fixes #211
* Removed debug print
* Revert input coordinates
* Fix MPI
2017-12-19 13:48:21 +01:00
28afcc8c59
Fixes #211
2017-12-19 09:59:46 +01:00
1705a29815
Fixed travis
2017-11-27 13:43:05 +01:00
561ce296d2
Faster four idx transformation
2017-10-13 17:32:40 +02:00
24c4dddc2f
Aded densify_coefmatrix.irp.f
2017-10-09 15:29:58 +02:00
06fc8cd8e1
Working on truncate_wf
2017-10-09 14:14:27 +02:00
7ac793cc52
Working on truncate_wf
2017-10-06 15:41:44 +02:00
e77c7a5244
Increase precision in MOs for qmcpack
2017-07-19 23:35:00 +00:00
23ab125883
Fixed QMCPACK interface
2017-07-15 18:06:20 +02:00
Thomas Applencourt
a8edfa0490
Update qp_convert_qmcpack_to_ezfio.py
2017-07-14 22:52:27 -05:00
Thomas Applencourt
68e9657a7a
Update qp_convert_qmcpack_to_ezfio.py
2017-07-14 22:47:55 -05:00
Thomas Applencourt
1a2e605d08
Update qp_convert_qmcpack_to_ezfio.py
2017-07-14 22:27:35 -05:00
Thomas Applencourt
8c341dde9e
Update qp_convert_qmcpack_to_ezfio.py
2017-07-14 20:09:13 -05:00
Thomas Applencourt
edcfa8be85
Merge pull request #209 from scemama/master
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Fix lot of Anouar bug !
2017-07-14 19:38:41 -05:00
Thomas Applencourt
727b79bcab
Update qp_convert_qmcpack_to_ezfio.py
2017-07-14 19:20:10 -05:00
5906cb5ac3
Fixed truncate_wf_spin
2017-07-14 19:31:57 +00:00
c46f4c5014
Fixed truncate
2017-07-14 14:15:34 +00:00
ca1cdbe79a
Fixed save_for_qmcpack
2017-07-14 14:13:01 +00:00
85862811ad
Truncation in QMC and 4-idx
2017-07-14 01:26:00 +00:00
67da0834f5
Correct annoying QMC bug
2017-07-14 03:12:46 +02:00
Anthony Scemama
f3b2bea214
Merged QMC modules ( #208 )
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* Fixed mmap
* Truncated wf a la QMC=Chem
* Merged QmcChem and qmcpack modules
2017-07-12 23:58:45 +02:00
2c8b68fada
Merged QmcChem and qmcpack modules
2017-07-12 23:47:44 +02:00
