TApplencourt
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33d70af2e5
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Correct the qmcpack script
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2016-02-04 18:50:40 +01:00 |
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TApplencourt
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78317b2f9c
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Remove scripts/qp_convert_qmcpack_from_ezfio.py
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2016-02-04 16:10:47 +01:00 |
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Anthony Scemama
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9943091327
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Merge pull request #133 from scemama/master
Corrected bug in spherical guess MOs
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2016-02-04 14:03:05 +01:00 |
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ceb4ef8d08
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Updated tests
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2016-02-04 13:53:57 +01:00 |
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6e6a8ac82a
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Corrected bug in spherical guess MOs
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2016-02-04 10:56:39 +01:00 |
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Thomas Applencourt
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d93debe2db
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Update configure
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2016-02-03 18:01:28 +01:00 |
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Thomas Applencourt
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e08bc59742
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Update README.md
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2016-02-03 17:56:48 +01:00 |
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Thomas Applencourt
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0dbd2ad08b
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Update qp_convert_qmcpack_from_ezfio.py
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2016-02-03 17:46:14 +01:00 |
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Anthony Scemama
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56ec2abe21
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Merge pull request #132 from scemama/master
Corrected bug when generating pseudopotentials
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2016-02-03 00:45:12 +01:00 |
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d94138cfed
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Corrected bug when writing pseudo to EZFIO
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2016-02-03 00:37:03 +01:00 |
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TApplencourt
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7453b47f14
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qmcpack No phase reorder and only one basis by atom
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2016-02-02 16:20:12 +01:00 |
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garniron
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83c38c4a55
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Merge pull request #7 from LCPQ/master
update
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2016-01-29 15:07:05 +01:00 |
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Yann Garniron
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8f658f3a17
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Merge branch 'master' into microlist
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2016-01-29 10:56:04 +01:00 |
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Yann Garniron
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111a47cbf9
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qp_edit
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2016-01-29 10:19:33 +01:00 |
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ccc061fbeb
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Introduced MR-CEPA. Not working yet
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2016-01-28 14:50:24 +01:00 |
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9d3900c7ee
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qp_module is now case insensitive
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2016-01-27 17:15:57 +01:00 |
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Anthony Scemama
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3fad040590
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Merge pull request #131 from scemama/master
Calculations in Spherical coordinates
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2016-01-27 17:03:20 +01:00 |
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TApplencourt
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99a9ba01e1
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Same phase for the MOs than gamess
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2016-01-27 10:48:10 +01:00 |
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434c1d1e61
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Updated tests in Spherical AOs
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2016-01-27 00:50:45 +01:00 |
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8a566b1e63
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Implemented Spherical AOs
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2016-01-27 00:19:08 +01:00 |
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Anthony Scemama
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1ae417c08f
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Merge pull request #129 from scemama/master
Cleaning between merges
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2016-01-26 15:27:19 +01:00 |
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6162685051
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Corrected qp_print_basis
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2016-01-26 15:17:25 +01:00 |
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e2836ee5e0
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Merge branch 'LCPQ-master'
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2016-01-26 15:08:24 +01:00 |
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790e46f506
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Moved Python script for qmcpack in qmcpack module
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2016-01-26 15:08:09 +01:00 |
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6361e1bf9c
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Merge thomas
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2016-01-26 15:05:46 +01:00 |
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646b22ca38
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Merge branch 'scemama-master'
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2016-01-26 14:43:29 +01:00 |
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8a5585c4be
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Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
ocaml/qp_create_ezfio_from_xyz.ml
ocaml/qp_edit.ml
tests/bats/qp.bats
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2016-01-26 14:43:09 +01:00 |
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Anthony Scemama
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e46ff1e2fd
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README.md
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2016-01-26 01:40:14 +01:00 |
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fa2187fea0
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Corrected again bug for 64th MO
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2016-01-26 01:08:07 +01:00 |
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1bbb2d3e3d
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Repaired tests
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2016-01-26 00:26:27 +01:00 |
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6281d6b658
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Added basis sets as text files.
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2016-01-25 23:38:07 +01:00 |
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42b0f7ed13
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Pseudo is set by ocaml functions
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2016-01-25 22:45:23 +01:00 |
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a78852b96a
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Corrected bug in Slater rules (64th MO)
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2016-01-25 22:17:55 +01:00 |
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Yann Garniron
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f5a32e698f
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merged
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2016-01-25 16:13:43 +01:00 |
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Yann Garniron
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9bb0c90a40
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merged
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2016-01-25 16:11:26 +01:00 |
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4696e3d5a9
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Pseudo in OCaml
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2016-01-25 15:44:15 +01:00 |
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Thomas Applencourt
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263bdd0f6c
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Merge pull request #35 from scemama/master
Merge qmcpack
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2016-01-25 15:16:05 +01:00 |
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Thomas Applencourt
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0dd6fc2be5
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Merge pull request #34 from LCPQ/master
Merge
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2016-01-25 10:50:04 +01:00 |
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ef81bcb0b4
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Corrected
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2016-01-19 17:35:32 +01:00 |
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ae9599c601
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Added qmcpack module
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2016-01-19 17:06:57 +01:00 |
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Anthony Scemama
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91dd73d115
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Merge pull request #126 from scemama/master
Level shift was deactivated
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2016-01-19 08:06:23 -06:00 |
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824c539800
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Level shift was misplaced
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2016-01-18 23:11:55 +01:00 |
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TApplencourt
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f1b2c902e1
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Beter anouar script
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2016-01-15 16:59:08 +01:00 |
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Anthony Scemama
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8d7de4d78f
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Merge pull request #125 from TApplencourt/master
Split pseudo and all electron basis set
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2016-01-15 09:39:39 -06:00 |
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TApplencourt
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8d4555fb0c
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Merge branch 'LCPQ-master'
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2016-01-15 16:34:00 +01:00 |
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TApplencourt
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ce5f39873b
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Empty line...
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2016-01-15 16:33:50 +01:00 |
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TApplencourt
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8818ef929e
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Fix merging problem
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2016-01-15 16:29:44 +01:00 |
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TApplencourt
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a2eb71bb27
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Restor EMSL be dowloand in LCPQ
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2016-01-15 16:27:43 +01:00 |
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TApplencourt
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b1190ec106
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Beter convert qmcpack
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2016-01-15 16:27:02 +01:00 |
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TApplencourt
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7be215fb43
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Add qmcpack pack converter
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2016-01-15 15:19:40 +01:00 |
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