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 |
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d031148512
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Fix MPI
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2017-12-19 11:54:20 +01:00 |
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17e0518410
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Revert input coordinates
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2017-12-19 11:49:48 +01:00 |
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ac37a499d3
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Removed debug print
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2017-12-19 10:07:13 +01:00 |
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28afcc8c59
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Fixes #211
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2017-12-19 09:59:46 +01:00 |
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Thomas Applencourt
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eac2c81f98
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Merge pull request #216 from scemama/master
MPI + Bug in density matrix + extrapolation + Amazing
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2017-12-18 13:08:48 -06:00 |
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333b4b1b07
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Fixed MRCEPA
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2017-12-18 18:40:49 +01:00 |
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7fe2ff4605
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/mrcepa0/mrcc_stoch_routines.irp.f
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2017-12-18 18:37:04 +01:00 |
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7bb866e8ad
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Forgot file
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2017-12-18 18:05:06 +01:00 |
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e837d7d2ad
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Compiles
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2017-12-18 14:31:45 +01:00 |
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864a2955e1
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capitalize_ascii
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2017-12-18 14:07:17 +01:00 |
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87b0257dbe
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Fixed EZFIO
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2017-12-18 11:50:10 +01:00 |
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9196d3064e
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Removed ZMQ in 4idx (temporary)
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2017-12-18 11:26:38 +01:00 |
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cf28b687e0
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Merge branch 'feature/sym' into develop
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2017-12-18 11:05:15 +01:00 |
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a8254ef73c
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Removed ZMQ_PUSH
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2017-12-18 11:05:12 +01:00 |
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0fefc7c20e
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Merge branch 'master' into develop
Conflicts:
src/Integrals_Bielec/mo_bi_integrals.irp.f
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2017-12-18 10:20:10 +01:00 |
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c83dc311b1
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Fix compiling with gfortran
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2017-12-18 10:19:23 +01:00 |
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Anthony Scemama
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0cf6d6c682
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Merge LCPQ (#58)
* Should fix #215
* Fix path
You should never modify the repo directly...
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2017-12-18 09:35:14 +01:00 |
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Anthony Scemama
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87e00d415b
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mrcc_zmq updated for recent changes (#57)
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2017-12-18 09:34:06 +01:00 |
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407abf5d77
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Added character tables
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2017-12-15 19:24:18 +01:00 |
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816e70a683
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Added symmetry detection
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2017-12-14 19:03:51 +01:00 |
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af229e7028
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Load balancing in 4idx
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2017-12-14 14:04:21 +01:00 |
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31b3b7dd79
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Fixed 4 idx
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2017-12-12 22:56:09 +01:00 |
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2ede44f483
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Genius amazing parallelism
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2017-12-12 16:56:14 +01:00 |
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a6ed2457b4
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Nested parallelism in 4idx
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2017-12-12 16:26:48 +01:00 |
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174496c523
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2017-12-12 15:28:52 +01:00 |
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60ecb0006f
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Fixed memory leak in 4idx
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2017-12-12 15:28:27 +01:00 |
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61d1a2b551
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Fixed old FCI:
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2017-12-08 17:07:28 +01:00 |
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660e87bb30
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Fixed one-body DM
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2017-12-08 17:02:26 +01:00 |
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f93cfb8a6f
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Revert 4idx
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2017-12-08 16:17:54 +01:00 |
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ad58d8c55d
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Removed ezfio_interface file
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2017-12-08 14:12:39 +01:00 |
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a3c3a32519
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-12-08 14:12:20 +01:00 |
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3747b3c2a8
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2017-12-08 14:07:14 +01:00 |
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f2da24ae4c
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Fixed psi_coef I/O bug
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2017-12-08 11:49:58 +01:00 |
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2472e63bd5
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Removed parallelism in old selection
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2017-12-08 10:48:09 +01:00 |
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2b1d6bc9fc
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Cleaning
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2017-12-08 09:45:18 +01:00 |
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4f0a90bf6a
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Fixed EZFIO
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2017-12-07 10:25:36 +01:00 |
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97297f68a8
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FCI with NOS
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2017-12-07 10:02:59 +01:00 |
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f7d715ba6c
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CIS doesn't read wf
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2017-12-06 19:22:52 +01:00 |
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garniron
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a14e69bdb7
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Merge branch 'master' into master
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2017-12-06 16:16:44 +01:00 |
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146e75b89a
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More tasks in AO-MO transformation
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2017-12-05 19:10:53 +01:00 |
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d98805b3e5
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Added ZMQ 4idx
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2017-12-05 18:54:10 +01:00 |
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44f91e4187
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MRCC merge with garniroy, broken
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2017-12-04 12:04:46 +01:00 |
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Anthony Scemama
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a846375d25
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MRCC stoch (#56)
* experimental mrcc_sto
* experimental (not working) delta_cancel
* delta_cancel was uninitialized
* mrcc dressing on first column ; mrcc_stoch estimates energy from dressing
* mrcc_zmq
* checkpointed mrcc_zmq
* corrected small bias - better balanced checkpoints
* checkpoints were triggered at wrong time
* hardcoded and arbitrary target absolute error for mrcc_zmq
* removed delta_ij_cancel
* removed useless parameter coef in mrcc_part_dress_1c
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2017-12-04 10:49:37 +01:00 |
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7131a21be6
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Bug in analyze_wf
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2017-12-04 10:31:54 +01:00 |
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05ea4f54a9
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2017-12-01 13:28:43 +01:00 |
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803d079b50
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Minor changes in slater rules
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2017-12-01 13:28:40 +01:00 |
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0c190934a8
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Format in pseudo
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2017-12-01 13:27:34 +01:00 |
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f448c37461
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Overlap of multiple states
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2017-11-30 18:01:27 +01:00 |
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2e5752f8f5
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Parallelism OK with 50 nodes
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2017-11-29 19:10:27 +01:00 |
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