Thomas Applencourt
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8a562b6b06
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Update qp_convert_qmcpack_to_ezfio.py
Fix too long gms converter
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2018-06-14 15:29:52 -05:00 |
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M. Chandler Bennett
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f3f3046563
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Correcting spin-multiplicity
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2018-06-12 09:30:37 -04:00 |
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Anthony Scemama
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279c225f3b
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Fix broken QMCPack pseudo (#219)
* Fixes #211
* Removed debug print
* Revert input coordinates
* Fix MPI
* Multi-state modification for qmcpack
* Removed useless file
* Fixed QMCPack pseudo bug
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2017-12-19 23:14:03 +01:00 |
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Anthony Scemama
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e70bf2800e
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Multi-state in qmcpack (#218)
* Fixes #211
* Removed debug print
* Revert input coordinates
* Fix MPI
* Multi-state modification for qmcpack
* Removed useless file
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2017-12-19 18:33:34 +01:00 |
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Anthony Scemama
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7ebc2ac896
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Fixed last merge (#217)
* Fixes #211
* Removed debug print
* Revert input coordinates
* Fix MPI
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2017-12-19 13:48:21 +01:00 |
 Anthony Scemama
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1705a29815
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Fixed travis
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2017-11-27 13:43:05 +01:00 |
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Anthony Scemama
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561ce296d2
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Faster four idx transformation
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2017-10-13 17:32:40 +02:00 |
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Anthony Scemama
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24c4dddc2f
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Aded densify_coefmatrix.irp.f
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2017-10-09 15:29:58 +02:00 |
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Anthony Scemama
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06fc8cd8e1
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Working on truncate_wf
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2017-10-09 14:14:27 +02:00 |
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Anthony Scemama
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7ac793cc52
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Working on truncate_wf
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2017-10-06 15:41:44 +02:00 |
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Anthony Scemama
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e77c7a5244
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Increase precision in MOs for qmcpack
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2017-07-19 23:35:00 +00:00 |
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Anthony Scemama
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23ab125883
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Fixed QMCPACK interface
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2017-07-15 18:06:20 +02:00 |
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Thomas Applencourt
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a8edfa0490
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Update qp_convert_qmcpack_to_ezfio.py
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2017-07-14 22:52:27 -05:00 |
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Thomas Applencourt
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68e9657a7a
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Update qp_convert_qmcpack_to_ezfio.py
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2017-07-14 22:47:55 -05:00 |
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Thomas Applencourt
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1a2e605d08
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Update qp_convert_qmcpack_to_ezfio.py
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2017-07-14 22:27:35 -05:00 |
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Thomas Applencourt
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8c341dde9e
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Update qp_convert_qmcpack_to_ezfio.py
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2017-07-14 20:09:13 -05:00 |
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Thomas Applencourt
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edcfa8be85
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Merge pull request #209 from scemama/master
Fix lot of Anouar bug !
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2017-07-14 19:38:41 -05:00 |
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Thomas Applencourt
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727b79bcab
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Update qp_convert_qmcpack_to_ezfio.py
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2017-07-14 19:20:10 -05:00 |
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Anthony Scemama
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5906cb5ac3
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Fixed truncate_wf_spin
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2017-07-14 19:31:57 +00:00 |
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Anthony Scemama
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c46f4c5014
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Fixed truncate
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2017-07-14 14:15:34 +00:00 |
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Anthony Scemama
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ca1cdbe79a
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Fixed save_for_qmcpack
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2017-07-14 14:13:01 +00:00 |
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Anthony Scemama
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85862811ad
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Truncation in QMC and 4-idx
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2017-07-14 01:26:00 +00:00 |
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Anthony Scemama
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67da0834f5
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Correct annoying QMC bug
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2017-07-14 03:12:46 +02:00 |
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Anthony Scemama
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f3b2bea214
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Merged QMC modules (#208)
* Fixed mmap
* Truncated wf a la QMC=Chem
* Merged QmcChem and qmcpack modules
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2017-07-12 23:58:45 +02:00 |
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Anthony Scemama
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2c8b68fada
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Merged QmcChem and qmcpack modules
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2017-07-12 23:47:44 +02:00 |