 Anthony Scemama
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87109fb96b
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Fixed EZFIO
|
2019-02-05 21:59:26 +01:00 |
Kevin Gasperich
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f9e473d703
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square determinant coefficients (#242)
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2018-06-25 09:34:06 +02:00 |
|
Kevin Gasperich
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1eb1e49b60
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change 1->2 for beta electron part of cas bitmask
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2018-05-22 15:37:59 -05:00 |
|
Kevin Gasperich
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bfb0c8732c
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corrected conditional related to data types (#234)
difference between out_val and tmp_val is integral_kind (instead of key_kind)
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2018-05-22 20:51:43 +02:00 |
|
Kevin Gasperich
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156c797ec9
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fixed incorrect indices in checking of reverse bielec indexing function (#233)
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2018-05-17 18:25:34 +02:00 |
|
Anthony Scemama
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596cb71894
|
Fixed reading MOs
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2018-05-07 23:49:46 +02:00 |
|
Anthony Scemama
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de60a016c8
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Delete tree_dependency.png
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2018-05-07 23:44:58 +02:00 |
|
Anthony Scemama
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9103c6cf52
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Fixed multi-state
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2018-01-10 18:55:08 +01:00 |
|
Anthony Scemama
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5e54333e0f
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2018-01-08 18:27:36 +01:00 |
|
Anthony Scemama
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9d1ab2848d
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Fixed linear-dep threshold
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2018-01-08 18:26:51 +01:00 |
|
Anthony Scemama
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41b774c064
|
Distributed davidson may have a bug...
|
2018-01-08 13:41:16 +01:00 |
|
Anthony Scemama
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a68f3bb909
|
Fixed travis
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2018-01-05 18:15:34 +01:00 |
|
Anthony Scemama
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79f6285472
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Fixed nuclei.irp.f
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2018-01-05 14:39:19 +00:00 |
|
Anthony Scemama
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b88a0eac78
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Removed output variables
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2018-01-05 14:38:32 +00:00 |
|
Anthony Scemama
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ddc2dd44e9
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Switched back to old 4-idx
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2018-01-05 15:32:32 +01:00 |
|
Anthony Scemama
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792288600d
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Minor changes
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2018-01-05 15:31:08 +01:00 |
|
Anthony Scemama
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4a04e769c5
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pin old core library
|
2017-12-20 18:02:55 +01:00 |
|
Anthony Scemama
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d031148512
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Fix MPI
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2017-12-19 11:54:20 +01:00 |
|
Anthony Scemama
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17e0518410
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Revert input coordinates
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2017-12-19 11:49:48 +01:00 |
|
Anthony Scemama
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ac37a499d3
|
Removed debug print
|
2017-12-19 10:07:13 +01:00 |
|
Anthony Scemama
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28afcc8c59
|
Fixes #211
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2017-12-19 09:59:46 +01:00 |
|
Anthony Scemama
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7bb866e8ad
|
Forgot file
|
2017-12-18 18:05:06 +01:00 |
|
Anthony Scemama
|
e837d7d2ad
|
Compiles
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2017-12-18 14:31:45 +01:00 |
|
Anthony Scemama
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864a2955e1
|
capitalize_ascii
|
2017-12-18 14:07:17 +01:00 |
|
Anthony Scemama
|
87b0257dbe
|
Fixed EZFIO
|
2017-12-18 11:50:10 +01:00 |
|
Anthony Scemama
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9196d3064e
|
Removed ZMQ in 4idx (temporary)
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2017-12-18 11:26:38 +01:00 |
|
Anthony Scemama
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cf28b687e0
|
Merge branch 'feature/sym' into develop
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2017-12-18 11:05:15 +01:00 |
|
Anthony Scemama
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a8254ef73c
|
Removed ZMQ_PUSH
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2017-12-18 11:05:12 +01:00 |
|
Anthony Scemama
|
0fefc7c20e
|
Merge branch 'master' into develop
Conflicts:
src/Integrals_Bielec/mo_bi_integrals.irp.f
|
2017-12-18 10:20:10 +01:00 |
|
Anthony Scemama
|
c83dc311b1
|
Fix compiling with gfortran
|
2017-12-18 10:19:23 +01:00 |
|
Anthony Scemama
|
816e70a683
|
Added symmetry detection
|
2017-12-14 19:03:51 +01:00 |
|
Anthony Scemama
|
af229e7028
|
Load balancing in 4idx
|
2017-12-14 14:04:21 +01:00 |
|
Anthony Scemama
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31b3b7dd79
|
Fixed 4 idx
|
2017-12-12 22:56:09 +01:00 |
|
Anthony Scemama
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2ede44f483
|
Genius amazing parallelism
|
2017-12-12 16:56:14 +01:00 |
|
Anthony Scemama
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a6ed2457b4
|
Nested parallelism in 4idx
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2017-12-12 16:26:48 +01:00 |
|
Anthony Scemama
|
174496c523
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2017-12-12 15:28:52 +01:00 |
|
Anthony Scemama
|
60ecb0006f
|
Fixed memory leak in 4idx
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2017-12-12 15:28:27 +01:00 |
|
Anthony Scemama
|
660e87bb30
|
Fixed one-body DM
|
2017-12-08 17:02:26 +01:00 |
|
Anthony Scemama
|
f93cfb8a6f
|
Revert 4idx
|
2017-12-08 16:17:54 +01:00 |
|
Anthony Scemama
|
3747b3c2a8
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2017-12-08 14:07:14 +01:00 |
|
Anthony Scemama
|
f2da24ae4c
|
Fixed psi_coef I/O bug
|
2017-12-08 11:49:58 +01:00 |
|
Anthony Scemama
|
2472e63bd5
|
Removed parallelism in old selection
|
2017-12-08 10:48:09 +01:00 |
|
Anthony Scemama
|
97297f68a8
|
FCI with NOS
|
2017-12-07 10:02:59 +01:00 |
|
Anthony Scemama
|
146e75b89a
|
More tasks in AO-MO transformation
|
2017-12-05 19:10:53 +01:00 |
|
Anthony Scemama
|
d98805b3e5
|
Added ZMQ 4idx
|
2017-12-05 18:54:10 +01:00 |
|
Anthony Scemama
|
05ea4f54a9
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2017-12-01 13:28:43 +01:00 |
|
Anthony Scemama
|
803d079b50
|
Minor changes in slater rules
|
2017-12-01 13:28:40 +01:00 |
|
Anthony Scemama
|
0c190934a8
|
Format in pseudo
|
2017-12-01 13:27:34 +01:00 |
|
Anthony Scemama
|
2e5752f8f5
|
Parallelism OK with 50 nodes
|
2017-11-29 19:10:27 +01:00 |
|
Anthony Scemama
|
db0e74bf37
|
Replace subs by funcs in ZMQ
|
2017-11-29 17:28:55 +01:00 |