Anthony Scemama
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4ddd03bde2
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Merge pull request #48 from garniron/master
fragmentation bug in selection.irp.f
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2017-02-10 22:12:52 +01:00 |
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Yann Garniron
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3fd719ed7e
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fragmentation bug in selection.irp.f
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2017-02-10 19:52:44 +01:00 |
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9354d7f5f1
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Fixed many bugs
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2017-02-10 03:24:12 +01:00 |
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1bea2ef2d5
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Fixed selection
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2017-02-10 01:35:03 +01:00 |
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92d7bbd57e
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Fixed PT2 stoch: fragments broken
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2017-02-10 00:50:37 +01:00 |
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9a7db910d9
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Fixed distributed Davidson
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2017-02-08 20:54:15 +01:00 |
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Emmanuel Giner
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4e0c71df10
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density based mrpt2
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2017-02-06 21:28:01 +01:00 |
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Emmanuel Giner
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de209b3fa8
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pouet
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2017-02-03 11:51:22 +01:00 |
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20edbbd777
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More frequent teeth updates
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2017-02-01 22:25:27 +01:00 |
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245a2a90ed
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Fixed Travis
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2017-02-01 21:52:37 +01:00 |
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ca6672c250
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Removed PUSH/PULL
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2017-02-01 21:46:20 +01:00 |
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5f2407ce22
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Fixed Travis warning
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2017-02-01 21:39:34 +01:00 |
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6ea3216b98
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Fixed MRCEPA0
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2017-02-01 21:07:26 +01:00 |
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d1507c937a
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Optimized selection
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2017-02-01 20:49:21 +01:00 |
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b6b8f7bcba
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Accelerated selection
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2017-02-01 18:57:20 +01:00 |
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1dfc8979be
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Reduced nb of tooth fillings
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2017-02-01 17:53:53 +01:00 |
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fe5f640346
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Corrected bug in pt2stoch
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2017-02-01 17:00:39 +01:00 |
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ca0f0732c2
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Corrected bug in pt2_find
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2017-02-01 16:35:47 +01:00 |
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832585a6ca
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Acceleration of pt2_find
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2017-02-01 15:17:50 +01:00 |
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848fda1836
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Fixed n_core
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2017-02-01 14:15:18 +01:00 |
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17386004bd
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Acceleration of pt2_find
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2017-02-01 14:06:57 +01:00 |
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3bbc3980c5
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Corrected bug in pt2stoch
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2017-02-01 11:39:59 +01:00 |
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f56246b456
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-02-01 11:29:38 +01:00 |
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aac30f9b66
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Removed PUSH/PULL
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2017-02-01 11:29:17 +01:00 |
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Thomas Applencourt
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71c7f2619a
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Missing PROVIDE
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2017-01-31 16:18:48 -06:00 |
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Thomas Applencourt
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78c47519da
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Missing PROVIDE
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2017-01-31 16:07:41 -06:00 |
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Thomas Applencourt
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c204a890de
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Missing PROVIDE
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2017-01-31 16:01:06 -06:00 |
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Thomas Applencourt
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22afa1ea56
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Missing PROVIDE
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2017-01-31 15:55:28 -06:00 |
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edc3cde211
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Corrected bug in PT2
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2017-01-31 21:52:31 +01:00 |
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cdd59910ff
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Corrected for use with new irpf90
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2017-01-31 21:48:47 +01:00 |
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67fded7d18
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work on pt2 stoch
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2017-01-30 20:15:28 +01:00 |
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097083db47
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Repaired selection
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2017-01-30 09:38:04 +01:00 |
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Thomas Applencourt
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f850e2ff2b
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Update dressing.irp.f
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2017-01-25 20:23:45 -06:00 |
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Thomas Applencourt
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1f42b7092a
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Update selection.irp.f
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2017-01-25 20:19:34 -06:00 |
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Thomas Applencourt
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191df237d7
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Update selection.irp.f
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2017-01-25 20:14:11 -06:00 |
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b08ced8741
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Simplification
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2017-01-25 18:52:44 +01:00 |
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9e73ed6b1c
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Efficient fragmentation
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2017-01-25 17:42:25 +01:00 |
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27dd2420dd
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Bugs+fragments
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2017-01-25 16:24:02 +01:00 |
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Thomas Applencourt
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6185049a20
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Merge branch 'master' into master
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2017-01-19 16:10:32 -06:00 |
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Yann Garniron
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ca64c99c38
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Merge branch 'master' of https://github.com/scemama/quantum_package
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2017-01-18 16:06:48 +01:00 |
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9ef173e058
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Amazing new things
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2017-01-18 16:06:23 +01:00 |
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Yann Garniron
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786be9222e
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merge with scemama master
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2017-01-18 16:02:29 +01:00 |
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Yann Garniron
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1045bed51e
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Forgot pt2_stoch
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2017-01-18 15:59:14 +01:00 |
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Yann Garniron
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48adebac20
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bug correction - fixed zlib link
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2017-01-18 15:53:51 +01:00 |
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Yann GARNIRON
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042024f424
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teeth filling
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2017-01-18 08:42:17 +01:00 |
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ffe7eb1fae
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Forgot pt2_stoch.irp.f
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2017-01-16 18:51:01 +01:00 |
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9d754cdaee
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PT2 stoch OK
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2017-01-16 18:19:00 +01:00 |
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2fe656d418
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Cochonneries
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2017-01-16 16:31:49 +01:00 |
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Yann Garniron
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e93cd9cf32
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results given during iteration
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2017-01-16 14:05:24 +01:00 |
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89154c665a
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Merge branch 'garniron-master' into develop
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2017-01-13 13:20:26 +01:00 |
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252e604e7b
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Dos2Unix
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2017-01-13 13:18:59 +01:00 |
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Yann Garniron
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4908a68983
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fixed fragmentation
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2017-01-13 08:15:36 +01:00 |
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Yann Garniron
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28f1c57697
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removed single selection
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2017-01-12 17:34:42 +01:00 |
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Yann Garniron
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414a798168
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merge with MASTER
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2017-01-12 16:48:34 +01:00 |
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Yann Garniron
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9e11ebdc72
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Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
plugins/Full_CI_ZMQ/selection_double.irp.f
src/Davidson/diagonalization_hs2.irp.f
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2017-01-12 16:19:39 +01:00 |
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Yann Garniron
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c525fddf44
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forgot file
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2017-01-12 15:46:10 +01:00 |
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Yann Garniron
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fb1fa1af38
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hard-coded fragmentation of first generators
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2017-01-12 15:09:27 +01:00 |
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3979677a82
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MRSC2 no amplitudes
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2017-01-11 15:04:00 +01:00 |
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Yann Garniron
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6881056eaf
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pt2 slave
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2017-01-05 15:27:05 +01:00 |
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Yann Garniron
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5f21ec66e2
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working
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2017-01-04 14:44:18 +01:00 |
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Yann Garniron
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d1e52144d3
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bias at long runtime
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2017-01-04 13:41:37 +01:00 |
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Yann Garniron
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e1d014aa41
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init
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2017-01-04 10:06:41 +01:00 |
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0ef200d6b1
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Forgot files
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2016-12-29 22:11:17 +01:00 |
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82772b96c7
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MRCC_selected
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2016-12-29 22:00:41 +01:00 |
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fb5432abe0
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Better target_pt2_ratio_zmq
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2016-12-26 19:02:53 +01:00 |
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956c1e4680
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target_pt2_ratio_zmq
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2016-12-26 17:38:26 +01:00 |
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8cbe460f17
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Introduces PT2max ZMQ
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2016-12-26 17:11:44 +01:00 |
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3e37fcd12b
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Wf analyzis
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2016-12-19 13:27:16 +01:00 |
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fcf621e5e0
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Removed comments
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2016-12-13 09:41:41 +01:00 |
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348032f200
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Solved MRPT_Utils problem
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2016-12-12 21:26:01 +01:00 |
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Anthony Scemama
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2b1c8cd5d8
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Merge pull request #46 from LCPQ/master
Merge LCPQ
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2016-12-12 21:24:51 +01:00 |
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c07fa3ad36
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2016-12-12 14:24:39 +01:00 |
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05539f8a66
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Merge branch 'develop'
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2016-12-12 14:24:05 +01:00 |
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8348862975
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More applications of H in fci_zmq
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2016-12-12 14:22:52 +01:00 |
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2077a310db
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Merge branch 'develop'
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2016-12-12 12:24:02 +01:00 |
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f2719e33f5
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Fixed mrcc=2
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2016-12-12 12:16:56 +01:00 |
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b9255c1a51
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Minor changes
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2016-12-09 15:52:55 +01:00 |
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ee29506352
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Accelerated amplitudes
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2016-12-08 22:57:31 +01:00 |
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Emmanuel Giner
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eda249e631
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final version of MRPT, at least I hope
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2016-12-05 15:10:53 +01:00 |
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ca9d34864b
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threshold davidson = thres * 100
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2016-12-05 09:28:04 +01:00 |
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cde801f276
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Added missing file
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2016-12-02 13:24:58 +01:00 |
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366b0b66c2
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Updated travis script
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2016-12-02 12:07:19 +01:00 |
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07b48ef2f7
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Updated install scripts
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2016-12-02 12:04:38 +01:00 |
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d45d53be71
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Trying Multi-state
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2016-12-01 16:28:56 +01:00 |
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f9fce87440
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Removed radomization
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2016-11-30 22:49:03 +01:00 |
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3adf8cdcb7
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Accelerated MRSC2
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2016-11-30 21:20:36 +01:00 |
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eb8f1757ab
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Accelerated MRSC2
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2016-11-30 20:57:24 +01:00 |
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e9b7135b83
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Fixed: Bug in Davdison and Davidson_MRCC
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2016-11-30 20:09:50 +01:00 |
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222497d6ed
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Fixed Travis
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2016-11-30 18:53:13 +01:00 |
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bc1e564f17
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Fixed Travis
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2016-11-30 18:07:14 +01:00 |
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afcac055ca
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Merge branch 'develop'
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2016-11-30 17:12:46 +01:00 |
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3ac00cc410
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Merge branch 'master' into develop
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2016-11-30 17:05:08 +01:00 |
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d00c312361
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Moved MRPT_Utils
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2016-11-30 17:02:28 +01:00 |
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13c1b5d47c
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Restored symmetrization
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2016-11-30 11:32:40 +01:00 |
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45183fdd8d
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Fixed mrcc_selected
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2016-11-29 17:54:10 +01:00 |
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Emmanuel Giner
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a946fc615b
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Beginning to merge MRCC and MRPT
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2016-11-29 16:48:24 +01:00 |
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2dcb4eba0d
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Fixed Pseudo and dummy atoms
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2016-11-29 16:43:36 +01:00 |
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Emmanuel Giner
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38ccfc0cf1
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Trying do really fo sin free multiple excitations
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2016-11-28 14:51:12 +01:00 |
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Emmanuel Giner
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8c6bb03a23
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Fixed the perturbation with psi_ref instead of psi_det
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2016-11-25 23:07:45 +01:00 |
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Emmanuel Giner
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2ef6699aaa
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minor change in loc_exchange_int
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2016-11-25 19:32:12 +01:00 |
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Emmanuel Giner
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ed1c7eb6f4
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minor modifs in printing
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2016-11-25 19:23:09 +01:00 |
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520bb45be8
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Accelerated selection
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2016-11-22 13:03:23 +01:00 |
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c2a7d25615
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FCI stops exactly at the required number of determinants
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2016-11-22 12:55:42 +01:00 |
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f326801e56
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Fixed mrcepa0_general.irp.f
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2016-11-21 23:31:28 +01:00 |
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94d7aed238
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Changed symmetrization of H_mrcc
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2016-11-21 23:17:43 +01:00 |
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c11dfed16b
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Improved convergence of multi-state
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2016-11-21 21:42:28 +01:00 |
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ae7e9361b9
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Improved convergence of multi-state
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2016-11-21 21:25:38 +01:00 |
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Yann Garniron
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aebc386a3e
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removed selection_single
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2016-11-21 13:45:32 +01:00 |
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f2fdcb379d
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Single state diagonalization in MRCC
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2016-11-20 22:55:10 +01:00 |
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7f9d19346e
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Fixed compilation
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2016-11-20 22:46:10 +01:00 |
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ebcbcd8d35
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-20 22:45:11 +01:00 |
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92c954143c
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Bug in MRSC2
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2016-11-20 22:14:06 +01:00 |
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fe11f2bace
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Improved state following
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2016-11-19 00:39:02 +01:00 |
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9a06b970de
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State following OK
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2016-11-18 22:22:46 +01:00 |
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1446bf9ace
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Cleaned Davidson
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2016-11-18 22:08:08 +01:00 |
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8c93d3b1a8
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State following seems to work
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2016-11-18 21:31:55 +01:00 |
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38c6fc7bb8
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Implemented dressed S2 matrix
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2016-11-18 19:17:34 +01:00 |
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5e3201cea9
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Removed spin contaminants of Davidson
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2016-11-18 15:06:33 +01:00 |
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278c961c0f
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Converge MRCC to 1.e-6
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2016-11-17 23:28:37 +01:00 |
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Emmanuel Giner
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8a91b293bf
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now eigenfunction of S^2
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2016-11-17 17:03:48 +01:00 |
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Thomas Applencourt
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1b5166cecc
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Merge pull request #176 from scemama/master
CAS_SD_ZMQ
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2016-11-16 18:15:01 -06:00 |
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3407b6df85
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Resized array energy
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2016-11-16 21:28:10 +01:00 |
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13f2c5d5a9
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Removed state-following in MRCC
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2016-11-16 20:37:13 +01:00 |
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Emmanuel Giner
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90042a19f4
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Dressed matrix for pt2 works for one state
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2016-11-16 16:38:57 +01:00 |
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6c452bb63a
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Fixed selection slave
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2016-11-16 15:18:24 +01:00 |
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ba04ee0170
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Added selection_cassd_slave
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2016-11-16 14:52:12 +01:00 |
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4ab7c939e9
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Better load balancing in fci and cassd
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2016-11-16 14:00:51 +01:00 |
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53b8ef203f
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-15 18:40:11 +01:00 |
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508670f693
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Corrected bug in multi-state MRCC
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2016-11-15 18:39:44 +01:00 |
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83ff5065b9
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Corrected bug in CAS_SD
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2016-11-15 17:40:14 +01:00 |
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b13e351f59
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Fixed MRCC
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2016-11-15 11:35:15 +01:00 |
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ee658adeb7
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State following in MRCC
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2016-11-15 11:24:58 +01:00 |
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c366c201eb
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Corrected bug for multi-state MRCC
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2016-11-15 10:32:57 +01:00 |
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80d0a9420e
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Corrected some bugs in MRCC
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2016-11-14 23:57:23 +01:00 |
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9a9c5037bb
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Fixed tests
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2016-11-14 20:43:42 +01:00 |
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2b86f75527
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Fixed travis tests
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2016-11-14 19:56:54 +01:00 |
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40d5274dae
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logical comparisons with .eqv.
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2016-11-14 19:33:17 +01:00 |
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5e99f335ba
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Forgot file
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2016-11-14 17:58:21 +01:00 |
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9dcc0ba7d9
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Forgot file
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2016-11-14 17:55:33 +01:00 |
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576d4df3fb
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Forgot file
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2016-11-14 17:49:22 +01:00 |
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1de1e540fe
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Forgot file
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2016-11-14 17:48:46 +01:00 |
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5e1b077576
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CAS_SD_ZMQ works with is_in_wavefunction
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2016-11-14 17:41:30 +01:00 |
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8ef4332406
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Introduced CASSD ZMQ
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2016-11-14 15:50:28 +01:00 |
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b51cfbcfbe
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Forgot file
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2016-11-11 23:42:59 +01:00 |
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b97ca19a8c
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Made MRPT_Utils a core module
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2016-11-11 23:12:48 +01:00 |
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fe54cb2675
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Introduced PT2 energy denomitator provider
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2016-11-11 23:07:58 +01:00 |
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b0497c6594
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Updated FCI for S2 eig
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2016-11-10 14:42:41 +01:00 |
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b49fd6280d
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Moved threshold_perturbation_pt2
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2016-11-10 14:24:54 +01:00 |
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57632c6d87
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Added lambda_type=2
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2016-11-10 13:37:39 +01:00 |
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76a0d69d3b
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Removed S2 in MRCC
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2016-11-10 13:30:41 +01:00 |
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12d3c31b48
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Version with S2A in MRCC. Broken
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2016-11-10 13:27:06 +01:00 |
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5c56e066fc
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MRCC eigenfunction of S2
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2016-11-09 22:00:44 +01:00 |
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2a2e099bca
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Cleaned MRCC
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2016-11-09 15:50:51 +01:00 |
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2d1f40cae7
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Better convergence of MRCC
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2016-11-08 23:03:11 +01:00 |
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7ac373c1b3
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Fixed make_s2_eigenfunction
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2016-11-08 11:07:17 +01:00 |
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ea36e3aa28
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Cleaned MRPT
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2016-11-04 22:31:55 +01:00 |
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Thomas Applencourt
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f0c30cc7f2
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Update qp_convert_qmcpack_to_ezfio.py
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2016-11-04 16:00:47 -05:00 |
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ab7735e3f3
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Accelerated (7%) access to integrals in PT2
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2016-11-04 19:15:45 +01:00 |
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4aec6f2f00
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Gained 10% by merging selection files
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2016-11-04 18:39:36 +01:00 |
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e8e35c8215
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Corrected S2 bug in Davidson of MRCC
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2016-11-04 18:03:32 +01:00 |
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45f75131f6
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-04 17:34:07 +01:00 |
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225c1f607e
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Manu changes
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2016-11-04 17:34:05 +01:00 |
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a5a34a02f1
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Fixed get_ao_bielec_integral
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2016-11-04 14:45:08 +01:00 |
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09ead73dc7
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Improvde Davdison in MRCC
|
2016-11-04 00:57:37 +01:00 |
|
|
|
a592143744
|
Working on mrpt
|
2016-11-03 12:05:19 +01:00 |
|
|
|
7769ea536c
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-03 00:31:27 +01:00 |
|
|
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33e5b93866
|
Corrected bug for excited stated MRCC
|
2016-11-03 00:29:49 +01:00 |
|
|
|
e17e530ce1
|
Now compiles with gfortran
|
2016-11-02 23:55:19 +01:00 |
|
|
|
a3e2292b8e
|
Merge with Dr. Giner
|
2016-11-02 21:46:12 +01:00 |
|
Emmanuel Giner
|
d13853691a
|
conflicts minimized for merge
|
2016-11-02 17:39:39 +01:00 |
|
Emmanuel Giner
|
05e641de97
|
warning
|
2016-11-02 16:11:13 +01:00 |
|
Emmanuel Giner
|
124d918021
|
forgotten files
|
2016-11-02 16:01:01 +01:00 |
|
|
|
1a6caf66b5
|
Corrected print bug for excited states:
|
2016-11-02 12:12:36 +01:00 |
|
TApplencourt
|
25b360a409
|
Update documetation...
|
2016-11-01 17:07:55 -05:00 |
|
TApplencourt
|
b207c0ed45
|
Add .gitignore
|
2016-11-01 16:35:26 -05:00 |
|
TApplencourt
|
b377e442a6
|
Add mising readme
|
2016-11-01 16:20:26 -05:00 |
|
|
|
1185d70be7
|
Removed all ipc between Fortran and OCaml
|
2016-10-18 23:45:44 +02:00 |
|
|
|
360d38a41d
|
Format error in loc_cele
|
2016-10-18 23:10:04 +02:00 |
|
|
|
43aa7a3de4
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-18 23:07:17 +02:00 |
|
|
|
2f1c7c5ce9
|
Small changes in MRCC
|
2016-10-18 23:07:03 +02:00 |
|
|
|
62e8d1a0ac
|
The qp_run queue now pops from the back
|
2016-10-18 13:38:45 +02:00 |
|
Yann Garniron
|
1f4cd4c318
|
optimized calculation of inactive amplitudes
|
2016-10-17 14:40:09 +02:00 |
|
Yann Garniron
|
b780a6540a
|
bugs in mrcepa0_general and mrcc_utils
|
2016-10-14 12:40:29 +02:00 |
|
Emmanuel Giner
|
bd91472407
|
selected integrals is ok
|
2016-10-12 21:29:15 +02:00 |
|
|
|
7906976c5a
|
Fixed IRP bug
|
2016-10-11 23:00:31 +02:00 |
|
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b4827421ee
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-11 22:46:40 +02:00 |
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|
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fa3ffdd696
|
Comments in SVD of MRCC
|
2016-10-11 22:46:12 +02:00 |
|
|
|
f3a46c55c1
|
Fixed selection bug
|
2016-10-11 22:44:51 +02:00 |
|
Emmanuel Giner
|
82a29d5603
|
no vvv integrals is ok
|
2016-10-11 19:03:23 +02:00 |
|
|
|
9fe84ab137
|
Add read_wf to overwrite_with_cas
|
2016-10-11 09:44:28 +02:00 |
|
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764a46230f
|
Merge
|
2016-10-10 17:02:26 +02:00 |
|
|
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f11fe50ab6
|
Merge
|
2016-10-10 16:42:36 +02:00 |
|
|
|
cde6fd07e3
|
merged
|
2016-10-10 16:03:56 +02:00 |
|
|
|
c24c13a876
|
Fixed openmp private/public bug in MRCC
|
2016-10-10 14:48:49 +02:00 |
|
|
|
de4cf9e3e1
|
Removed OpenMP in davidson
|
2016-10-09 00:11:50 +02:00 |
|
|
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256e2e6eae
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/Full_CI_ZMQ/selection_slave.irp.f
|
2016-10-08 21:48:30 +02:00 |
|
|
|
bd9a93abc9
|
Selection only or selection+davidson helper
|
2016-10-08 21:44:47 +02:00 |
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12407798c9
|
Merge branch 'garniron-master': Davidson OpenMP
Conflicts:
src/Davidson/davidson_parallel.irp.f
src/Davidson/u0Hu0.irp.f
|
2016-10-08 21:42:43 +02:00 |
|
Yann Garniron
|
874e6845f0
|
updated selection_slave
|
2016-10-08 19:35:30 +02:00 |
|
|
|
fc90d61d5e
|
Fixed H_u_0_nstates N_st /= N_states_diag
|
2016-10-07 19:51:08 +02:00 |
|
|
|
2b5c93a58a
|
Fixed tests
|
2016-10-07 19:45:25 +02:00 |
|
|
|
a10c1f144b
|
Allow fci_zmq to select 0 determinants for PT2
|
2016-10-07 12:27:30 +02:00 |
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|
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1de02c46e6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-06 17:39:23 +02:00 |
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8c8a571399
|
Corrected bug in pseudo
|
2016-10-06 17:39:15 +02:00 |
|
|
|
c2ccbad730
|
Repaired broken tests
|
2016-10-06 17:00:20 +02:00 |
|
|
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e7375d1b9a
|
Increased task sizes
|
2016-10-06 16:39:34 +02:00 |
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16972acba6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-06 00:36:17 +02:00 |
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|
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2a53df423f
|
Added qp_create_guess
|
2016-10-06 00:36:05 +02:00 |
|
Anthony Scemama
|
05440a60b7
|
Merge pull request #39 from garniron/master
Parallel Davidson
|
2016-10-05 19:30:14 +02:00 |
|
Yann Garniron
|
7cc21bc38d
|
need to touch dav_size before filling dav_det for ifort
|
2016-10-05 11:27:35 +02:00 |
|
Yann Garniron
|
32e578c261
|
further microlisting splash_pq and spot_isinwf
|
2016-10-05 10:10:28 +02:00 |
|
Yann Garniron
|
71c84f78f1
|
cleaning + microlisted splash_pq
|
2016-10-04 15:08:13 +02:00 |
|
Yann Garniron
|
b49085733a
|
bug with fci_zmq with N_states > 1
|
2016-10-04 11:30:49 +02:00 |
|
Yann Garniron
|
77f34c67ad
|
some cleaning
|
2016-10-04 09:52:41 +02:00 |
|
Yann Garniron
|
74ffa71dc6
|
fci_zmq with N_states > 1
|
2016-10-03 14:30:13 +02:00 |
|
|
|
2a0a5f8b6f
|
Fixed assert:BANDON
|
2016-10-02 23:12:17 +02:00 |
|
|
|
35509fb65f
|
Added S2 davidson to MRCC
|
2016-09-30 22:29:22 +02:00 |
|
|
|
53306453c2
|
Corrected bugs in CASSD
|
2016-09-30 16:41:51 +02:00 |
|
|
|
cbdc8f68d7
|
Corrected diagonalize_CI
|
2016-09-30 15:12:17 +02:00 |
|
|
|
e3114aa566
|
Added dummy selection
|
2016-09-28 21:14:35 +02:00 |
|
|
|
bca504aebd
|
Minor changes
|
2016-09-28 00:20:26 +02:00 |
|
|
|
c5501ef1f9
|
Include S^2 inside davidson
|
2016-09-27 15:55:38 +02:00 |
|
|
|
669e5cbd6f
|
Put fast davidson in mrcc
|
2016-09-27 10:10:39 +02:00 |
|
|
|
80805e7abc
|
N_det_generators <= N_det_selectors
|
2016-09-27 09:28:34 +02:00 |
|
|
|
72bff78dba
|
Normalize in input of Davidson
|
2016-09-26 20:34:16 +02:00 |
|
|
|
f75ce67a87
|
FIxed Davidson
|
2016-09-25 22:14:17 +02:00 |
|
|
|
7f60089223
|
Davidson is broken because N_states < N_states_diag
|
2016-09-24 02:21:27 +02:00 |
|
|
|
c8a5cf37cd
|
Working on davidson
|
2016-09-23 16:16:48 +02:00 |
|
|
|
18ff53e063
|
Improved diagonalization
|
2016-09-23 14:23:03 +02:00 |
|
|
|
9c50e4de2e
|
Optimized ninja
|
2016-09-23 10:01:26 +02:00 |
|
|
|
0112cf20f3
|
automatic make -C ocaml
|
2016-09-23 09:38:20 +02:00 |
|
|
|
1746a14717
|
Compiles with gfortran
|
2016-09-22 21:52:25 +02:00 |
|
|
|
81bd99493b
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-09-22 12:19:56 +02:00 |
|
|
|
8a87b924f9
|
Merge branch 'LCPQ-master'
Conflicts:
src/Integrals_Monoelec/pot_mo_ints.irp.f
|
2016-09-22 12:19:43 +02:00 |
|
|
|
dd60cda0ee
|
--amend
|
2016-09-22 12:15:20 +02:00 |
|
|
|
d171e34a38
|
Save Mono integrals to disk
|
2016-09-22 11:28:27 +02:00 |
|
|
|
98059e87f5
|
Extracting davidson from slater rules
|
2016-09-20 17:29:02 +02:00 |
|
Emmanuel Giner
|
50d1f364e0
|
Phase problem fixed
|
2016-09-20 12:04:48 +02:00 |
|
Emmanuel Giner
|
376e4940db
|
second order works for 2p
|
2016-09-19 18:06:34 +02:00 |
|
Emmanuel Giner
|
c6b7acbc4e
|
definitive version for the second order of 1h2p and 2h1p
|
2016-09-19 13:38:37 +02:00 |
|
Emmanuel Giner
|
a73461035f
|
second order ok for 2h1p
|
2016-09-18 20:53:28 +02:00 |
|
Emmanuel Giner
|
fbb1409b35
|
second order for 1h2p with mono excitations
|
2016-09-18 19:46:13 +02:00 |
|
|
|
7c2ed4214e
|
Corrected S2 for MRCC
|
2016-09-18 00:33:19 +02:00 |
|
|
|
cc947afc89
|
Corrected PT2 for MRCC
|
2016-09-17 23:33:06 +02:00 |
|
|
|
bd9d322068
|
Accelerated Davidson in MRCC
|
2016-09-17 01:54:44 +02:00 |
|
|
|
342927be90
|
Rewrote s2
|
2016-09-17 00:13:04 +02:00 |
|
|
|
77b5e99687
|
Corrected memory access in MRCC
|
2016-09-15 22:01:46 +02:00 |
|
Emmanuel Giner
|
c2e04c647c
|
Interaction with Dyall Hamiltonian for the third order
|
2016-09-15 21:21:41 +02:00 |
|
Emmanuel Giner
|
8a94e0e972
|
working on second order corrections with multi parentage
|
2016-09-15 18:34:07 +02:00 |
|
|
|
9ddb60fd2e
|
Removed diagonalize_s2
|
2016-09-15 16:11:34 +02:00 |
|
|
|
76f4087227
|
Print S2 in MRCC
|
2016-09-15 14:31:34 +02:00 |
|
|
|
df72e480ca
|
MRCC convergence
|
2016-09-13 09:37:58 +02:00 |
|
|
|
3ef5c490ef
|
Merge branch 'develop'
|
2016-09-11 22:46:16 +02:00 |
|
|
|
c7d339bb10
|
PT2 OK
|
2016-09-11 22:45:40 +02:00 |
|
|
|
fac640e39c
|
Patched apply_hole for temporary recompilation
|
2016-09-11 22:42:05 +02:00 |
|
Emmanuel Giner
|
0ebfef5233
|
new way works for the 1h2p
|
2016-09-11 13:13:46 +02:00 |
|
Emmanuel Giner
|
8ad7a5c82f
|
merging with new way
|
2016-09-10 17:00:34 +02:00 |
|
Emmanuel Giner
|
156cbbdb27
|
New way pt2 is ok for 2h1p
|
2016-09-10 16:51:09 +02:00 |
|
Emmanuel Giner
|
9a152ca037
|
Beginning new way for computing pt2
|
2016-09-10 12:32:33 +02:00 |
|
|
|
15157fa0c9
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2016-09-09 19:38:45 +02:00 |
|
Anthony Scemama
|
5610a2f2c2
|
Merge pull request #37 from garniron/fci_integral
Fci integral
|
2016-09-09 19:38:31 +02:00 |
|
|
|
5e7d914f4d
|
Added -q to qp_set_frozen_core
|
2016-09-09 19:31:30 +02:00 |
|
Yann Garniron
|
e78f316936
|
changed phasemask representation
|
2016-09-08 17:34:56 +02:00 |
|
Emmanuel Giner
|
9121d1a604
|
corrected bugs in fock for MRPT
|
2016-09-08 15:48:52 +02:00 |
|
Yann Garniron
|
90b84581b0
|
enforced electron pair ban
|
2016-09-08 15:22:09 +02:00 |
|
Emmanuel Giner
|
a6dced35ac
|
strange things in MRPT
|
2016-09-08 12:28:02 +02:00 |
|
Yann Garniron
|
741b5deaba
|
removed debug checks
|
2016-09-08 12:27:37 +02:00 |
|
Yann Garniron
|
2b35d4b863
|
working debug version
|
2016-09-08 10:12:28 +02:00 |
|
Emmanuel Giner
|
d5a76190ca
|
Good Dyall Hamiltonian
|
2016-09-07 14:49:52 +02:00 |
|
Yann Garniron
|
418c096af7
|
Full_CI was missing from Full_CI_ZMQ children modules
|
2016-09-06 09:19:54 +02:00 |
|
Yann Garniron
|
497a6a0f29
|
removed prints
|
2016-09-05 17:18:01 +02:00 |
|
Yann Garniron
|
18084047e4
|
compiles - does not work
|
2016-09-05 17:16:09 +02:00 |
|
Emmanuel Giner
|
dbf894a99a
|
mrpt new with multi state version
|
2016-09-01 17:43:33 +02:00 |
|
Yann Garniron
|
db3c8bb87b
|
init - not working
|
2016-09-01 14:43:13 +02:00 |
|
Emmanuel Giner
|
6ebeae0a10
|
MRPT2 new with separated classes
|
2016-08-30 18:10:44 +02:00 |
|
Emmanuel Giner
|
8aebbd02cc
|
New PT2 with dressed matrix is working on H2
|
2016-08-30 14:10:52 +02:00 |
|
Emmanuel Giner
|
3f11982d10
|
minor bug fixed in new mrpt2
|
2016-08-26 20:06:43 +02:00 |
|
Emmanuel Giner
|
35e4e5fde3
|
forgot the pt2_new.irp.f
|
2016-08-26 18:01:41 +02:00 |
|
Emmanuel Giner
|
0075d01bd9
|
New perturbation theory is working
|
2016-08-26 18:00:49 +02:00 |
|
Emmanuel Giner
|
78254c68c9
|
Formally finished to code the MRPT_Utils
|
2016-08-24 16:43:01 +02:00 |
|
|
|
732fa657f0
|
pseudo
|
2016-08-05 23:51:24 +02:00 |
|
|
|
0119fd9396
|
Multi-state
|
2016-08-05 23:42:54 +02:00 |
|
|
|
807c7b8ce6
|
Lambda-free MRCC now works
|
2016-08-05 17:53:20 +02:00 |
|
|
|
d89b82045c
|
Added S^2 to MRCC
|
2016-08-04 15:17:01 +02:00 |
|
|
|
8b530a6db6
|
Added PT2 to FCI ZMQ
|
2016-08-04 15:15:14 +02:00 |
|
|
|
ff2dcf069e
|
Multiple generators per task
|
2016-08-03 00:18:53 +02:00 |
|
|
|
76f2953a02
|
Select doubles before singles in zmq
|
2016-08-02 17:23:39 +02:00 |
|
|
|
cfaf2e14e0
|
Added rho in MRCC-nolambda
|
2016-08-02 14:03:34 +02:00 |
|
|
|
33f5f44fe5
|
Refactoring MRCC
|
2016-08-02 13:45:17 +02:00 |
|
|
|
eb15a392be
|
No more davidson on clients
|
2016-08-01 23:08:22 +02:00 |
|
|
|
2dd38c0bdb
|
Corrected linger bug
|
2016-08-01 20:31:23 +02:00 |
|
|
|
36a6bd01c6
|
Removed prints
|
2016-08-01 20:03:46 +02:00 |
|
Yann Garniron
|
3bd401513d
|
Bugs
|
2016-08-01 17:15:03 +02:00 |
|
Yann Garniron
|
8da0509c5e
|
Massively parallel selection
|
2016-08-01 16:05:40 +02:00 |
|
garniron
|
b3df66cd89
|
Merge pull request #16 from scemama/develop
Develop
|
2016-07-29 10:50:02 +02:00 |
|
|
|
42a5b96b0d
|
Added Energy to qp_run
|
2016-07-28 18:53:24 +02:00 |
|
Yann Garniron
|
09cd6ddd26
|
unresolved conflict
|
2016-07-27 16:10:02 +02:00 |
|
Yann Garniron
|
e2e28fb301
|
merge with scemama/develop
|
2016-07-27 16:06:44 +02:00 |
|
Yann Garniron
|
f89041a445
|
integral driven d1
|
2016-07-27 14:50:31 +02:00 |
|
|
|
e681b7c37d
|
task server with pub socket
|
2016-07-26 18:29:52 +02:00 |
|
Yann Garniron
|
993517cef0
|
simple N^4 integral map - integral driven d0
|
2016-07-25 17:12:26 +02:00 |
|
Yann Garniron
|
a117ac1a6b
|
ready for integral driven version - dirty copypastas
|
2016-07-25 14:10:28 +02:00 |
|
Yann Garniron
|
98ecbb8a25
|
Merge branch 'my-temporary-work' into fci_zmq
|
2016-07-21 15:31:38 +02:00 |
|
Yann Garniron
|
03958d15a4
|
experimental - reversed past and futur
|
2016-07-21 15:28:22 +02:00 |
|
Yann Garniron
|
f0bb2fe8fb
|
reversed past and futur
|
2016-07-21 14:29:38 +02:00 |
|
Yann Garniron
|
418190168e
|
forgot to add selection_types.f90
|
2016-07-21 13:30:10 +02:00 |
|
Yann Garniron
|
8f30f0d4e0
|
pt2
|
2016-07-21 13:24:25 +02:00 |
|
Yann Garniron
|
7ff61ed5aa
|
faster create_microlist_double
|
2016-07-19 15:17:44 +02:00 |
|
Yann Garniron
|
bf1248eb86
|
working - no pt2
|
2016-07-19 15:00:20 +02:00 |
|
Yann Garniron
|
59ace2439e
|
in progress - define number of determinants to add
|
2016-07-19 10:15:26 +02:00 |
|
|
|
c9d6f89aa8
|
Change in MRCC_utils
|
2016-07-18 16:22:42 +02:00 |
|
Emmanuel Giner
|
a0d5869054
|
Modifs of fobo-scf
|
2016-07-16 16:09:50 +02:00 |
|
Yann Garniron
|
6f63767823
|
in progress - iterations
|
2016-07-13 18:12:25 +02:00 |
|
Yann Garniron
|
32e911cea8
|
union microlist
|
2016-07-13 13:17:26 +02:00 |
|
Yann Garniron
|
ece06c79ae
|
actually working except for ZMQ...
|
2016-07-13 11:32:31 +02:00 |
|
|
|
d49776cad7
|
Travis did not compile
|
2016-07-13 09:06:06 +02:00 |
|
|
|
0c30dc29d3
|
Corrected norm in MRCC
|
2016-07-13 01:10:36 +02:00 |
|
Yann Garniron
|
1dff7b5426
|
working except for ZMQ
|
2016-07-12 14:29:17 +02:00 |
|
Yann Garniron
|
59cf09ad65
|
init
|
2016-07-11 12:36:58 +02:00 |
|
|
|
862883cbde
|
Merge branch 'garniron-master' into develop
|
2016-07-07 13:31:29 +02:00 |
|
|
|
dd441417e8
|
Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
config/ifort.cfg
data/pseudo/tn_df
plugins/MRCC_Utils/H_apply.irp.f
src/Determinants/H_apply_zmq.template.f
src/Determinants/davidson.irp.f
src/Utils/LinearAlgebra.irp.f
|
2016-07-07 13:30:58 +02:00 |
|
|
|
dccd92d351
|
Minilist
|
2016-07-07 12:48:07 +02:00 |
|
Yann Garniron
|
ee257c3d6f
|
merge with LCPQ
|
2016-07-06 16:15:47 +02:00 |
|
Yann Garniron
|
1bc8bb0a06
|
added lambda_type
|
2016-07-06 15:53:16 +02:00 |
|
Yann Garniron
|
6481083bc3
|
N_states > 1
|
2016-07-06 15:43:21 +02:00 |
|
|
|
4b56ae9a3f
|
Merge branch 'LCPQ-master'
|
2016-07-06 11:30:47 +02:00 |
|
Yann Garniron
|
e319cb7f1d
|
ref-dependent amplitudes
|
2016-07-06 11:28:52 +02:00 |
|
|
|
8e02fe0497
|
Selection criterion fixed in var_pt2_ratio
|
2016-07-05 14:03:03 +02:00 |
|
|
|
2d0c39edc9
|
Avoid NaN
|
2016-06-20 17:09:39 +02:00 |
|
Yann Garniron
|
df83a33cac
|
renormalize x_new
|
2016-06-20 15:02:47 +02:00 |
|
Yann Garniron
|
c7f96406b3
|
bug in dIj - unsorted index
|
2016-06-20 14:09:40 +02:00 |
|
Yann Garniron
|
0e18a2790b
|
parallel AtA*X
|
2016-06-20 10:52:54 +02:00 |
|
|
|
ff391db161
|
mmap seems OK
|
2016-06-16 12:47:08 +02:00 |
|
Yann Garniron
|
d55b0a0b5e
|
lambda using matrix products
|
2016-06-16 11:58:59 +02:00 |
|
|
|
ac40124ac6
|
Move mmap.f90
|
2016-06-15 14:23:19 +02:00 |
|
Yann Garniron
|
79cbe7b7f1
|
slow but working experimental lambda
|
2016-06-15 10:07:00 +02:00 |
|
Yann Garniron
|
8be7b96633
|
experimental lambda mrcc
|
2016-06-14 15:26:50 +02:00 |
|
Yann Garniron
|
5db286b027
|
experimental lambda
|
2016-06-14 14:37:46 +02:00 |
|
|
|
39366f7ec1
|
mmap works for integrals
|
2016-06-14 13:59:05 +02:00 |
|
Yann Garniron
|
9b23430872
|
reactivated microlists
|
2016-06-14 09:22:32 +02:00 |
|
|
|
6dbbd976cf
|
Dressed dmc
|
2016-06-13 10:29:47 +02:00 |
|
Anthony Scemama
|
1bb1575da2
|
Merge pull request #167 from scemama/master
OpenMP Bug corrected
|
2016-06-06 23:30:11 +02:00 |
|
|
|
f00f11830e
|
Upgraded ZeroMQ
|
2016-06-06 10:56:28 +02:00 |
|
|
|
c551af4de6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-06-06 09:32:44 +02:00 |
|
|
|
16ac743aac
|
OpenMP lock bug
|
2016-06-06 09:31:51 +02:00 |
|
Yann GARNIRON
|
d296285946
|
changes in lambda
|
2016-06-03 16:45:11 +02:00 |
|
|
|
61daec6ee6
|
Removed all libint stuff
|
2016-06-03 11:12:41 +02:00 |
|
Yann Garniron
|
acc8a8bb7e
|
dirty - corrected mrcepa/mrcc final PT2
|
2016-06-02 12:47:35 +02:00 |
|
|
|
caa3e3f6a6
|
Added nuclear repulsion
|
2016-05-30 01:37:08 +02:00 |
|
|
|
3eaec55215
|
Forgot file
|
2016-05-30 00:42:39 +02:00 |
|
|
|
3781ca757e
|
Introduces full_ci_dressed
|
2016-05-30 00:29:37 +02:00 |
|
Yann GARNIRON
|
42dc213725
|
corrected mrcc for lage systems
|
2016-05-27 14:48:27 +02:00 |
|
Yann GARNIRON
|
39618c4300
|
corrected mrsc2 for large systems
|
2016-05-26 13:52:48 +02:00 |
|
|
|
3f2f870281
|
ZMQ socket options
|
2016-05-26 12:12:43 +02:00 |
|
Yann Garniron
|
c7c3e9d64b
|
corrected OMP
|
2016-05-20 12:28:20 +02:00 |
|
Yann Garniron
|
f8ece7d40b
|
added OMP - excitations as integer2
|
2016-05-20 11:27:39 +02:00 |
|
Yann Garniron
|
33bd506328
|
working mrcc
|
2016-05-20 09:44:22 +02:00 |
|
Yann Garniron
|
55138005a0
|
mrcc 2nd version - not working
|
2016-05-13 19:28:50 +02:00 |
|
|
|
67fd40626d
|
Merge branch 'master' of https://github.com/scemama/quantum_package
Conflicts:
config/ifort.cfg
plugins/FOBOCI/H_apply_dressed_autonom.irp.f
|
2016-05-13 10:25:50 +02:00 |
|
|
|
08e557dac4
|
Repaired ZMQ
|
2016-05-10 23:21:38 +02:00 |
|
Yann Garniron
|
a19543f6c7
|
alpha = triple-quadruple
|
2016-05-04 18:23:05 +02:00 |
|
Yann Garniron
|
d019657001
|
extra thread for collector
|
2016-05-04 17:30:55 +02:00 |
|
Yann Garniron
|
682d2b8f1e
|
fixed phases - no more isInCassd
|
2016-05-03 17:55:41 +02:00 |
|
garniron
|
6682cfad2d
|
Merge pull request #13 from scemama/master
merge with scemama
|
2016-05-03 13:11:11 +02:00 |
|
Yann Garniron
|
f7b4a19adf
|
better isInCassd
|
2016-05-03 11:34:03 +02:00 |
|
|
|
1354ab86fb
|
Optim MRCC + davidson
|
2016-05-02 17:06:18 +02:00 |
|
|
|
d35d555eda
|
Davidson thresold
|
2016-05-02 10:31:57 +02:00 |
|
Yann Garniron
|
23780fb7a9
|
forgot file
|
2016-04-29 16:28:12 +02:00 |
|
Yann Garniron
|
174b5d006e
|
optimized
|
2016-04-29 16:23:20 +02:00 |
|
Yann Garniron
|
eddc87531e
|
zmq mrsc2 - bad granularity
|
2016-04-28 09:55:07 +02:00 |
|
Yann Garniron
|
39f7631abc
|
working mrsc2
|
2016-04-26 17:27:21 +02:00 |
|
Emmanuel Giner
|
e50cfeee02
|
Integration for DFT seems to be ok, but need to improve the angular part
|
2016-04-21 23:59:50 +02:00 |
|
Emmanuel Giner
|
83f77b61c8
|
Two body dm implemented
|
2016-04-18 20:49:49 +02:00 |
|
Emmanuel Giner
|
e432c470a1
|
begin DFT in qp
|
2016-04-17 23:30:04 +02:00 |
|
|
|
5da6a5afa1
|
Merge branch 'master' into develop
|
2016-04-16 21:18:44 +02:00 |
|
Yann Garniron
|
07077cf883
|
faster mrsc2
|
2016-04-15 15:16:46 +02:00 |
|
Yann Garniron
|
7538187cf5
|
faster mrcepa0
|
2016-04-15 09:16:31 +02:00 |
|
Yann Garniron
|
65cdad8f18
|
dirty - noiter version
|
2016-04-11 17:43:02 +02:00 |
|
|
|
ac58cfd0ce
|
Forgot files
|
2016-04-11 10:48:36 +02:00 |
|
|
|
0821e76995
|
Extract CAS
|
2016-04-11 10:39:27 +02:00 |
|
Yann Garniron
|
35d75d36a3
|
bug in delta_cas
|
2016-04-10 12:32:11 +02:00 |
|
Yann Garniron
|
2774af5bbd
|
experimental - OLD_LAMBDA and NO_MONO_DRESSING
|
2016-04-08 13:25:55 +02:00 |
|
Yann Garniron
|
f2fef4a6dc
|
added pt2 to mrsc2/mrcepa0
|
2016-04-07 17:54:13 +02:00 |
|
Yann Garniron
|
4298ab6ab0
|
bug in lambda_mrcc
|
2016-04-07 11:13:14 +02:00 |
|
|
|
3298edad85
|
Removed normalization of psi_ref in lambda_MRCC
|
2016-04-07 10:55:21 +02:00 |
|
|
|
b4b8a01be3
|
Corrected libint bug
|
2016-04-06 21:23:26 +02:00 |
|
garniron
|
690dfb5bb6
|
Merge pull request #12 from scemama/master
merge with scemama
|
2016-04-05 11:23:12 +02:00 |
|
Emmanuel Giner
|
80cf1472ca
|
added the two body dm alpha beta
|
2016-04-04 17:28:49 +02:00 |
|
Yann Garniron
|
a843dae541
|
fixed openmp + support for N_int and N_states > 1
|
2016-04-04 15:51:32 +02:00 |
|
|
|
a871bc451b
|
Merge branch 'master' into develop
|
2016-04-04 11:03:31 +02:00 |
|
|
|
d20c63f0fe
|
Forgot H_apply
|
2016-04-01 23:46:24 +02:00 |
|
|
|
27b7c34106
|
MRCC+PT2
|
2016-04-01 23:33:58 +02:00 |
|
Yann Garniron
|
cdb87937c8
|
added missing files
|
2016-04-01 23:31:48 +02:00 |
|
Yann Garniron
|
340b89b754
|
removed test leftover in mrsc2
|
2016-04-01 14:29:06 +02:00 |
|
Yann Garniron
|
48cb3b3ddc
|
different binaries for mrcepa0/mrsc2/mrsc2sub + corrected reversed index in mrcc_utils
|
2016-04-01 12:00:03 +02:00 |
|
|
|
dd8647d5aa
|
Introduced provider for psi_ref_coef_normalized
|
2016-04-01 01:32:23 +02:00 |
|
|
|
3b2735886e
|
Test in lambda
|
2016-04-01 00:05:44 +02:00 |
|
Yann Garniron
|
993a034f07
|
Merge branch 'master' into mrcepa0
|
2016-03-31 17:16:58 +02:00 |
|
|
|
1ae3e9b5f4
|
Official Lambda_MRCC
|
2016-03-31 16:48:23 +02:00 |
|
Yann Garniron
|
306a86d33b
|
Merge branch 'master' into mrcepa0
Conflicts:
ocaml/.gitignore
ocaml/qp_edit.ml
plugins/MRCC_Utils/mrcc_utils.irp.f
|
2016-03-31 11:57:19 +02:00 |
|
|
|
39d4186d28
|
Removed extra MRCC iteration
|
2016-03-31 11:51:25 +02:00 |
|
|
|
2cd7922b81
|
changed lambda mrcc
|
2016-03-31 10:59:46 +02:00 |
|
|
|
c05bbc8758
|
Corrected MRCC bug
Conflicts:
plugins/MRCC_Utils/mrcc_utils.irp.f
|
2016-03-31 10:51:09 +02:00 |
|
Yann Garniron
|
1469822e94
|
corrected bug in MRCC
|
2016-03-31 10:40:39 +02:00 |
|
|
|
71e7c51608
|
Added mrcc_noiter
|
2016-03-30 21:34:53 +02:00 |
|
|
|
a196526f8c
|
Improved MRCC
|
2016-03-30 21:33:38 +02:00 |
|
Yann Garniron
|
c7de30e580
|
microlist for MRCC
|
2016-03-30 17:37:22 +02:00 |
|
|
|
7587b2bff9
|
Merge branch 'master' into develop
|
2016-03-30 01:21:48 +02:00 |
|
|
|
c504518542
|
MRCC acceleration
|
2016-03-29 23:18:26 +02:00 |
|
|
|
a6911ff85b
|
Fixed compilation
|
2016-03-29 21:16:40 +02:00 |
|
|
|
37f091845c
|
Updated lambda MRCC
|
2016-03-29 14:13:02 +02:00 |
|
|
|
57709397d1
|
Cleaning
|
2016-03-28 23:45:25 +02:00 |
|
|
|
d6b970e8a7
|
Auto-generation of libint required files
|
2016-03-22 13:28:03 +01:00 |
|
Emmanuel Giner
|
1b376ec135
|
rm Molden/aos.irp.f
|
2016-03-15 01:16:56 +01:00 |
|
Emmanuel Giner
|
7c01f2c003
|
moved Molden/aos.irp.f in AO_Basis/aos.irp.f
|
2016-03-15 01:16:24 +01:00 |
|
Emmanuel Giner
|
3223f9a14c
|
Merge pull request #157 from lorenzotenti/master
print_mo works with new version of Molden, loc_cele fixed.
|
2016-03-15 01:23:00 +01:00 |
|
Lorenzo Tenti
|
045d116bd3
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
ocaml/qp_edit.ml
plugins/loc_cele/loc.f
plugins/loc_cele/loc_cele.irp.f
|
2016-03-14 17:49:10 +01:00 |
|
Lorenzo Tenti
|
34dce5e161
|
Now print_mo works with the new version of Molden, loc_cele fixed.
|
2016-03-14 17:32:20 +01:00 |
|
Emmanuel Giner
|
470a6d51c9
|
rm FOBOCI/H_apply_dressed_autonom_bis.irp.f
|
2016-03-14 16:21:05 +01:00 |
|
Emmanuel Giner
|
f030c4b6fe
|
Merged with LCPQ
|
2016-03-14 16:12:25 +01:00 |
|
Emmanuel Giner
|
4cef44732e
|
Program FOBO-SCF works
|
2016-03-14 16:01:55 +01:00 |
|
Emmanuel Giner
|
ac8e530372
|
FOBO-SCF executable works
|
2016-03-11 23:27:39 +01:00 |
|
Yann Garniron
|
cda419d0f7
|
added missing files
|
2016-03-11 20:26:50 +01:00 |
|
Yann Garniron
|
7f583946c2
|
experimental mrcepa0/mrsc2
|
2016-03-11 19:35:57 +01:00 |
|
Thomas Applencourt
|
fbcddd5b62
|
Update qp_convert_qmcpack_to_ezfio.py
Support python 2.6 for qmcpack
|
2016-03-10 08:40:20 +01:00 |
|
Thomas Applencourt
|
7613488976
|
Merge pull request #38 from scemama/master
Good
|
2016-03-07 20:33:50 +01:00 |
|
|
|
6b3ba6a99e
|
Fixed QMCPACK bugs (Issue #154)
|
2016-03-07 20:13:43 +01:00 |
|
TApplencourt
|
9f298cf670
|
Working libint
|
2016-03-07 17:28:07 +01:00 |
|
TApplencourt
|
92094534e2
|
Fix qmc pack converter
|
2016-03-07 10:51:11 +01:00 |
|
TApplencourt
|
f20e735a18
|
Merging
|
2016-03-04 18:33:04 +01:00 |
|
TApplencourt
|
ca49adfa89
|
First try of libint
|
2016-03-04 18:29:59 +01:00 |
|
Yann Garniron
|
f65aae9538
|
init mrcepa0
|
2016-03-04 16:52:46 +01:00 |
|
Thomas Applencourt
|
fb0e6a9d86
|
Merge pull request #149 from scemama/master
Distributed PT2
|
2016-03-04 11:56:02 +01:00 |
|
TApplencourt
|
54a001743b
|
qmcpack Transform +/- -> 10
|
2016-03-01 15:42:16 +01:00 |
|
TApplencourt
|
6171d5c204
|
Transform +/- -> 10
|
2016-03-01 15:41:41 +01:00 |
|
TApplencourt
|
590b0d6edb
|
Fix qmcpack convert
|
2016-02-29 11:26:33 +01:00 |
|
Thomas Applencourt
|
3f38c8a81c
|
It seem the Second 64 is always 0 in psi_det
|
2016-02-26 17:07:36 +01:00 |
|
Thomas Applencourt
|
fa2499bc4e
|
Z are now Z effectif in block.
|
2016-02-26 14:17:05 +01:00 |
|
Emmanuel Giner
|
518520d619
|
Changes in FOBOCI
|
2016-02-19 17:32:35 +01:00 |
|
|
|
9cb9139537
|
Remove dead code
|
2016-02-19 15:07:38 +01:00 |
|
|
|
20a857c446
|
Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
Anthony Scemama
|
e5c668deef
|
Merge pull request #147 from eginer/master
Add new modules for OVB analysis, Dressed Hamiltonian and FOBOCI programs. Also, I corrected the CAS+S program
|
2016-02-18 18:06:39 +01:00 |
|
Emmanuel Giner
|
87ae288904
|
Modifications of do_double_exc in generate_h_apply
|
2016-02-18 17:06:22 +01:00 |
|
Emmanuel Giner
|
8f5ba570ea
|
Comments of Anthony taken into account
|
2016-02-18 11:33:26 +01:00 |
|
Anthony Scemama
|
782abd92b1
|
PT2(k), CI_energy(k) in full_ci.irp.f
|
2016-02-18 11:17:33 +01:00 |
|
Emmanuel Giner
|
286ca3b61c
|
corrected problem in cas_s_selected because of the connected_to_ref_by_mono
|
2016-02-17 17:18:48 +01:00 |
|
Emmanuel Giner
|
bc6c26fb73
|
Add the FOBOCI routines
|
2016-02-17 17:15:54 +01:00 |
|
Emmanuel Giner
|
cc71d6f83d
|
Added OVB_effective_Hamiltonian
|
2016-02-17 12:22:45 +01:00 |
|
Emmanuel Giner
|
27a121bc1b
|
added print_hcc and OVB plugin
|
2016-02-17 10:52:57 +01:00 |
|
Emmanuel Giner
|
19e276fc0d
|
added the mulliken and hyperfine coupling constants analysis
|
2016-02-16 18:32:53 +01:00 |
|
Emmanuel Giner
|
6bbc24c1ec
|
Added the diagonalize_s2 option
|
2016-02-16 17:43:26 +01:00 |
|
Emmanuel Giner
|
2127503405
|
added tests for all_1h_1p
|
2016-02-16 12:34:04 +01:00 |
|
Emmanuel Giner
|
843a9b3b88
|
Added H_apply.irp.f in All_singles
|
2016-02-16 11:26:24 +01:00 |
|
Emmanuel Giner
|
92dd252be0
|
added the All_singles module
|
2016-02-16 11:14:19 +01:00 |
|
Lorenzo Tenti
|
6d30dabc8b
|
Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.
|
2016-02-12 12:27:13 +01:00 |
|
TApplencourt
|
7c91cfbe52
|
qp -> qmcpack support now more than 64 MO for the det representation
|
2016-02-08 14:39:23 +01:00 |
|
TApplencourt
|
8c5338a081
|
Working MO git add plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py!
|
2016-02-08 11:10:24 +01:00 |
|
TApplencourt
|
5d2434e19c
|
qp_convert_qmcpack_from_ezfio -> qp_convert_qmcpack_to_ezfio
|
2016-02-08 09:03:00 +01:00 |
|
TApplencourt
|
33d70af2e5
|
Correct the qmcpack script
|
2016-02-04 18:50:40 +01:00 |
|
Thomas Applencourt
|
0dbd2ad08b
|
Update qp_convert_qmcpack_from_ezfio.py
|
2016-02-03 17:46:14 +01:00 |
|
|
|
ccc061fbeb
|
Introduced MR-CEPA. Not working yet
|
2016-01-28 14:50:24 +01:00 |
|
|
|
8a566b1e63
|
Implemented Spherical AOs
|
2016-01-27 00:19:08 +01:00 |
|
|
|
790e46f506
|
Moved Python script for qmcpack in qmcpack module
|
2016-01-26 15:08:09 +01:00 |
|
|
|
1bbb2d3e3d
|
Repaired tests
|
2016-01-26 00:26:27 +01:00 |
|
|
|
ef81bcb0b4
|
Corrected
|
2016-01-19 17:35:32 +01:00 |
|
|
|
ae9599c601
|
Added qmcpack module
|
2016-01-19 17:06:57 +01:00 |
|
|
|
824c539800
|
Level shift was misplaced
|
2016-01-18 23:11:55 +01:00 |
|
|
|
3aaa879d8a
|
Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
|
2016-01-05 01:38:35 +01:00 |
|
|
|
b72c8a03f6
|
Improved tests
|
2016-01-05 01:04:52 +01:00 |
|
|
|
a38290cce4
|
Deterministic selection
|
2016-01-04 10:11:40 +01:00 |
|
Yann Garniron
|
389ad54e50
|
forgot some deallocates
|
2016-01-03 10:14:43 +01:00 |
|
Yann Garniron
|
aa6d4c23a5
|
cleaning
|
2016-01-03 10:07:03 +01:00 |
|
|
|
1e15ebd70b
|
Changed default threshold for HF and davidson
|
2016-01-02 22:02:24 +01:00 |
|
|
|
26cc06de49
|
Renamed cisd_selection in cisd_selected
|
2016-01-02 21:59:03 +01:00 |
|
|
|
e4b86d9e2b
|
Fixed MP2 and MP2 wf
|
2016-01-02 21:45:28 +01:00 |
|
Yann Garniron
|
16135a7248
|
reduced RAM requirement
|
2016-01-01 11:47:17 +01:00 |
|
Yann Garniron
|
d48ff4c00e
|
removed merdge - buffer size = 8192
|
2015-12-30 11:35:06 +01:00 |
|
Yann Garniron
|
e207c1d51a
|
subroutine merdge
|
2015-12-18 16:19:09 +01:00 |
|
Yann Garniron
|
0ffefd2f75
|
microlist for is_connected_to
|
2015-12-18 14:29:45 +01:00 |
|
Yann Garniron
|
97bc25183f
|
bug in idx_microlist
|
2015-12-18 13:40:03 +01:00 |
|
Yann Garniron
|
3fd6e3c83b
|
optimized
|
2015-12-18 12:07:49 +01:00 |
|
Yann Garniron
|
9a515ed0b6
|
better microlist
|
2015-12-17 22:06:57 +01:00 |
|
Yann Garniron
|
424682a7a1
|
apparently working microlist
|
2015-12-16 16:41:22 +01:00 |
|
Yann Garniron
|
786e2989d1
|
init microlist
|
2015-12-16 15:05:57 +01:00 |
|
|
|
9c94916ad1
|
Print error in configure for travis
|
2015-12-11 15:09:19 +01:00 |
|
|
|
53ba951186
|
Added canonical orthogonalization and accelerated Tasks
|
2015-12-09 18:53:38 +01:00 |
|
|
|
e85a5927a1
|
Natural orbitals using SVD
|
2015-12-08 13:24:43 +01:00 |
|
|
|
989b087f59
|
Merge lpqsv26:/home/caffarel/quantum_package
|
2015-12-04 20:08:25 +01:00 |
|
caffarel
|
df6ca0ee05
|
Downgraded ZeroMQ to 4.0.7
|
2015-12-04 20:02:35 +01:00 |
|
Yann Garniron
|
27748e81d5
|
some cleaning in MRCC_dress
|
2015-12-02 12:25:50 +01:00 |
|
garniron
|
3d98477522
|
Merge pull request #6 from LCPQ/master
merge with LCPQ
|
2015-12-02 12:21:45 +01:00 |
|
Yann Garniron
|
280d81deed
|
bug in MRCC_dress
|
2015-12-02 11:59:01 +01:00 |
|
|
|
199d7ae0d8
|
Save wavefunction in CISD
|
2015-12-01 23:07:29 +01:00 |
|
|
|
2ea2bf2e36
|
Save wavefunction in CISD
|
2015-12-01 23:06:52 +01:00 |
|
|
|
94cf7c2b32
|
AO integrals with ZeroMQ
|
2015-12-01 16:32:01 +01:00 |
|
|
|
4f3c07f54e
|
LinearAlgebra
|
2015-11-30 20:57:41 +01:00 |
|
|
|
6d05c72143
|
Added CAS-SCF module
|
2015-11-30 19:36:18 +01:00 |
|
|
|
1d58caea77
|
Corrected bug in CISD selected
|
2015-11-30 14:54:37 +01:00 |
|
|
|
dd78dd4324
|
Hartree-Fock with less MOs than AOs OK
|
2015-11-27 19:14:36 +01:00 |
|
|
|
e1e2a1d3e4
|
Corrected bug for large PT2
|
2015-11-27 15:20:15 +01:00 |
|
|
|
ad4dc469cc
|
SCF works with non-square matrices
|
2015-11-27 11:48:12 +01:00 |
|
|
|
627d405e54
|
Default level shift is 0.5 au
|
2015-11-27 09:03:03 +01:00 |
|
|
|
61bcd8c103
|
Eigenvalues are now printed with the correct sign
|
2015-11-26 15:00:02 +01:00 |
|
|
|
e8d5738b76
|
Merge eos:/users/p0510/caffarel/quantum_package
|
2015-11-25 18:08:40 +01:00 |
|
|
|
8ca2815964
|
Added CAS+S
|
2015-11-25 11:49:42 +01:00 |
|
|
|
f0303feb7f
|
Added EZFIO.cfg of MP2 module
|
2015-11-25 10:36:10 +01:00 |
|
|
|
afbdda0dab
|
README
|
2015-11-25 03:05:49 +01:00 |
|
|
|
8176291618
|
Maybe repaired perturb_buffer_by_mono
|
2015-11-24 18:32:52 +01:00 |
|
|
|
3d7687e3c3
|
Accelerated diagonal element calculations in PT2
|
2015-11-24 17:01:09 +01:00 |
|
|
|
6cf3dcca0b
|
Extended template for pt2
|
2015-11-24 11:40:49 +01:00 |
|
|
|
2a5cb23fd9
|
Added template for pt2_equations
|
2015-11-24 11:16:14 +01:00 |
|
|
|
007e234997
|
bitstring_to_list_ab
|
2015-11-20 19:51:56 +01:00 |
|
|
|
26d02019ed
|
Added MP2 wave function
|
2015-11-20 13:03:15 +01:00 |
|
|
|
ecbaf5bd39
|
Changed i_H_psi to i_H_psi_minilist when minilist is used
|
2015-11-20 09:26:45 +01:00 |
|
|
|
9b03a9d2c7
|
Merge branch 'i_H_psi' of https://github.com/garniron/quantum_package into garniron-i_H_psi
Conflicts:
config/gfortran.cfg
|
2015-11-20 01:11:19 +01:00 |
|
Yann Garniron
|
806d7be98b
|
added is_connected_to
|
2015-11-19 21:20:43 +01:00 |
|
Yann Garniron
|
8a67f8e7d9
|
added create_minilist_find_previous
|
2015-11-19 20:57:44 +01:00 |
|
Yann Garniron
|
54ec552c14
|
simple untested minilist for all perturbations
|
2015-11-19 17:18:08 +01:00 |
|
Yann Garniron
|
132c74e60b
|
minilist simple pour epstein 2x2
|
2015-11-19 15:06:56 +01:00 |
|
|
|
62a8253244
|
Introduced Schwartz screening in map_get
|
2015-11-16 22:08:36 +01:00 |
|
|
|
1d2631f7df
|
Print in QMC
|
2015-11-16 20:14:25 +01:00 |
|
|
|
1e336aeca1
|
Added Schwartz in AOs
|
2015-11-16 20:13:06 +01:00 |
|
|
|
0c84015982
|
Added level shift in Hartree-Fock
|
2015-11-16 19:00:49 +01:00 |
|
|
|
e033596481
|
Corrected Hartree-Fock MOs when not converged
|
2015-11-13 10:51:03 +01:00 |
|
|
|
2e27f8bd37
|
openmp in qmcchem
|
2015-11-11 12:27:33 +01:00 |
|
garniron
|
150b0f3a13
|
Merge pull request #2 from LCPQ/master
merge with LCPQ
|
2015-11-09 10:49:43 +01:00 |
|
Yann Garniron
|
8f7487dee5
|
updated H_u_0 to match the method used in H_u_0_mrcc
|
2015-11-09 10:16:13 +01:00 |
|
|
|
60a13efccd
|
Shells in README
|
2015-11-08 21:37:50 +01:00 |
|
|
|
696dcafed8
|
Update readme
|
2015-11-08 21:02:55 +01:00 |
|
|
|
ce147c719e
|
Added missing EZFIO.cfg file in CISD
|
2015-11-07 11:29:06 +01:00 |
|
|
|
ca780fa6bd
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
ocaml/.gitignore
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
|
2015-11-07 01:38:20 +01:00 |
|
|
|
2d3ba8003b
|
Accelerated CIPSI reducing buffers in generate_h_apply
|
2015-11-07 01:21:54 +01:00 |
|
Yann Garniron
|
a6163512e1
|
optimized minilist order
|
2015-11-05 15:05:19 +01:00 |
|
Yann Garniron
|
238a5d6dd6
|
removed some unused functions
|
2015-11-04 16:24:12 +01:00 |
|
Yann Garniron
|
c3bbbd60de
|
corrected bug in H_u_0_mrcc and get_s2_u0
|
2015-11-04 11:37:13 +01:00 |
|
Yann Garniron
|
4eed037ecf
|
corrected parallelism bug
|
2015-11-02 20:56:02 +01:00 |
|
Yann Garniron
|
67836776e1
|
optimized H_u_0_mrcc and get_s2_u0 - some unused functions commented out
|
2015-11-01 08:57:01 +01:00 |
|
Yann Garniron
|
3eec2f5683
|
det_connections removed - some useless functions commented out
|
2015-10-31 18:42:46 +01:00 |
|
Yann Garniron
|
1064e7470b
|
no more connected_to_ref in mrcc_dress + cleaning
|
2015-10-29 11:40:11 +01:00 |
|
Yann Garniron
|
48c91aeda7
|
Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
plugins/MRCC_Utils/README.rst
plugins/MRCC_Utils/mrcc_dress.irp.f
src/Determinants/README.rst
src/Determinants/davidson.irp.f
|
2015-10-26 08:31:44 +01:00 |
|
Yann Garniron
|
cad30f56f9
|
connected_to_ref
|
2015-10-25 21:23:12 +01:00 |
|
Yann Garniron
|
d1c1ae8cb4
|
connected_to_ref
|
2015-10-23 17:10:04 +02:00 |
|
Yann Garniron
|
0232df92af
|
Merging and update doc
|
2015-10-23 10:00:24 +02:00 |
|
Yann Garniron
|
acaa0c7636
|
Merging
|
2015-10-23 09:51:43 +02:00 |
|
Yann Garniron
|
47cc54f668
|
filter_connected_davidson sans proxy
|
2015-10-22 11:24:04 +02:00 |
|
Yann Garniron
|
9186be8c56
|
tri alpha/beta simple pour filter_connected_davidson
|
2015-10-22 11:10:20 +02:00 |
|
Yann Garniron
|
b6000270ca
|
tri alpha/beta simple pour filter_connected_davidson
|
2015-10-21 15:50:15 +02:00 |
|
|
|
3916394328
|
Bug corrected
|
2015-10-19 20:14:47 +02:00 |
|
|
|
5470e05913
|
Added target_pt2_qmc
|
2015-10-19 17:28:08 +02:00 |
|
|
|
5409607372
|
Accelerated pseudopotentials
|
2015-10-17 02:19:36 +02:00 |
|
|
|
1363b436e3
|
Accelerated pseudopotentials
|
2015-10-16 14:33:57 +02:00 |
|
|
|
e28de8a15e
|
Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
ocaml/.gitignore
plugins/CAS_SD/README.rst
plugins/Full_CI/README.rst
plugins/MRCC_Utils/README.rst
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
|
2015-10-16 13:55:32 +02:00 |
|
Yann Garniron
|
4af7cf1104
|
minilist simple pour mrcc_dress
|
2015-10-16 13:14:19 +02:00 |
|
Yann Garniron
|
bbbc72341a
|
minilist primitive/tri par alpha en cours
|
2015-10-16 13:06:19 +02:00 |
|
|
|
57b9f1d0c2
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2015-10-13 09:27:14 +02:00 |
|
|
|
dc3cfb9dbd
|
English
|
2015-10-06 15:33:11 +02:00 |
|
|
|
f04e6619a5
|
Memory allocation bug in Huckel guess corrected
|
2015-09-22 13:35:42 +02:00 |
|
|
|
8b8946f1e3
|
OpenMP reduction bug for large systems solved
|
2015-09-22 13:05:42 +02:00 |
|
|
|
6476d432be
|
Added EZFIO.cfg for CISD
|
2015-09-22 09:47:07 +02:00 |
|
|
|
3ca25bc422
|
Merge branch 'master' of lpqlx139:quantum_package
|
2015-09-22 09:36:41 +02:00 |
|
|
|
914e88e366
|
Cleaned gitignore
|
2015-09-22 09:36:31 +02:00 |
|
|
|
c910257927
|
Tests OK again.
|
2015-09-19 02:00:26 +02:00 |
|
|
|
f52e877f7c
|
CISD save energy
|
2015-09-11 15:30:44 +02:00 |
|
|
|
a55b3cb651
|
Merged with Manu MRCC
|
2015-09-08 16:37:46 +02:00 |
|
|
|
2d493fe9c0
|
MRCC Manu
|
2015-09-08 15:29:05 +02:00 |
|
|
|
b7fd9bb101
|
threshold in mo_pseudo_grid for QMC
|
2015-07-31 18:53:43 +02:00 |
|
|
|
24faf493f3
|
Changed psi_svd into psi_bilinear
|
2015-07-30 16:05:28 +02:00 |
|
|
|
e23dba89ba
|
Accelerated MRCC
|
2015-07-29 18:27:07 +02:00 |
|
|
|
e0c3507720
|
Amazing acceleration in MRCC
|
2015-07-29 17:36:51 +02:00 |
|
|
|
f06d8dc257
|
Accelerated get_excitation_degree_vector
|
2015-07-29 16:08:28 +02:00 |
|
|
|
7ef8ee171d
|
Accelerated get_excitation_degree_vector
|
2015-07-29 15:35:01 +02:00 |
|
|
|
c042e5af0c
|
openMP in MRCC_new and corected bug
|
2015-07-29 15:16:42 +02:00 |
|
|
|
01699dd0c1
|
i_H_j_phase_out missing in previous commit
|
2015-07-28 18:57:43 +02:00 |
|
|
|
eb0cc786ef
|
Added needed files for module
|
2015-07-28 18:49:14 +02:00 |
|
|
|
8671e53615
|
Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
plugins/CISD/README.rst
plugins/CISD_SC2_selected/README.rst
plugins/CISD_selected/README.rst
plugins/DDCI_selected/README.rst
plugins/MRCC_CASSD/.gitignore
src/Determinants/davidson.irp.f
src/Determinants/slater_rules.irp.f
src/Ezfio_files/README.rst
|
2015-07-28 18:36:50 +02:00 |
|
Thomas Applencourt
|
006c28f4ee
|
Fix error in doc path
|
2015-07-28 17:31:54 +02:00 |
|
Thomas Applencourt
|
1c35435ea6
|
Fixing doc in double
|
2015-07-28 17:18:45 +02:00 |
|
Thomas Applencourt
|
97c0dcf40b
|
Fix qp_install_module
|
2015-07-28 17:02:00 +02:00 |
|
|
|
7e1dc45418
|
Minor changes
|
2015-07-28 16:58:41 +02:00 |
|
Thomas Applencourt
|
b97e337f4b
|
Refortorisation of update_readme
|
2015-07-28 16:45:45 +02:00 |
|
Manu
|
608f1fd302
|
MRCC_Utils_new seems to work, but not sure
|
2015-07-28 16:41:02 +02:00 |
|
|
|
e39afd6c2c
|
Corrected bug with missing README files
|
2015-07-25 00:26:00 +02:00 |
|
|
|
c6e67d0df7
|
Merge OK
|
2015-07-24 11:48:56 +02:00 |
|
Manu
|
83c8b0c3f8
|
Merge branch 'master' of github.com:eginer/quantum_package
|
2015-07-20 14:39:58 +02:00 |
|
Manu
|
3e3c0567e1
|
MRCC is ok with selected excitation operators
|
2015-07-20 14:19:11 +02:00 |
|
Manu
|
3d64bcd83a
|
fixed bug in dressed_matrix
|
2015-07-20 13:35:38 +02:00 |
|
Thomas Applencourt
|
99444757b1
|
Epic merge for the doc...
|
2015-07-16 15:44:51 +02:00 |
|
Thomas Applencourt
|
e195685c4b
|
Going back to png
|
2015-07-16 14:25:20 +02:00 |
|
Thomas Applencourt
|
740c746b9c
|
Debuging travis
|
2015-07-16 10:49:25 +02:00 |
|
Thomas Applencourt
|
c7c9243c21
|
Fix README and graphiz
|
2015-07-16 10:40:57 +02:00 |
|
Emmanuel Giner
|
cd95492768
|
Merge pull request #3 from LCPQ/master
merge
|
2015-07-15 14:16:17 +02:00 |
|
Thomas Applencourt
|
447b3b3523
|
Merge pull request #95 from TApplencourt/master
New travis
|
2015-07-15 13:25:46 +02:00 |
|
Thomas Applencourt
|
b4c45f154a
|
Maj .gitignore HF
|
2015-07-15 11:21:05 +02:00 |
|
Thomas Applencourt
|
7eee7cc36d
|
Maj .gitignore HF
|
2015-07-15 11:17:00 +02:00 |
|
Thomas Applencourt
|
5bfc28b1f7
|
When uninstall module cleaning fist
|
2015-07-15 11:00:23 +02:00 |
|
|
|
b6d8531583
|
Accelerated S^2
|
2015-07-14 01:06:28 +02:00 |
|
|
|
4dbe5dcd5d
|
read_wf has to be true for mrcc
|
2015-07-13 18:26:34 +02:00 |
|
|
|
0228909819
|
Renamed mrcc in mrcc_cassd
|
2015-07-13 18:05:19 +02:00 |
|
|
|
05124ab5d4
|
Cleaned MRCC in MRCC_Utils
|
2015-07-13 18:00:38 +02:00 |
|
Thomas Applencourt
|
63055bbbce
|
Beter doc
|
2015-07-06 14:18:11 +02:00 |
|
|
|
58ada7058f
|
Sort gitignore to avoid stupid conflicts
|
2015-07-04 00:11:06 +02:00 |
|
|
|
01418be1c7
|
Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
ocaml/.gitignore
plugins/CAS_SD/.gitignore
plugins/CAS_SD/README.rst
plugins/Full_CI/.gitignore
plugins/Full_CI/README.rst
plugins/Hartree_Fock/.gitignore
plugins/MRCC/.gitignore
plugins/MRCC/README.rst
plugins/MRCC/mrcc_utils.irp.f
plugins/Molden/.gitignore
plugins/Molden/tree_dependency.png
src/Determinants/.gitignore
src/Determinants/README.rst
src/Ezfio_files/README.rst
src/Integrals_Monoelec/.gitignore
src/MOGuess/.gitignore
|
2015-07-03 23:56:32 +02:00 |
|
Manu
|
12e81de1c7
|
MRCC converges with tiny matrixes
|
2015-07-03 19:19:44 +02:00 |
|
Manu
|
fb1e97ce1a
|
bug in mrcc with tiny matrix for the dressing
|
2015-07-03 18:50:07 +02:00 |
|
|
|
0aff5aa468
|
Pseudo-Corrected NaN in pseudo-potentials
|
2015-07-03 15:42:12 +02:00 |
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|
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72dbdff2c6
|
Add truncate_wf in Determinants
|
2015-07-03 14:55:09 +02:00 |
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|
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cc744730db
|
Cleaned MRCC
|
2015-07-03 14:42:55 +02:00 |
|
Thomas Applencourt
|
028b56d040
|
Remove Ezfio_files/README.rst to git. Change to many time
|
2015-07-03 14:32:22 +02:00 |
|
Thomas Applencourt
|
85c6ed2d12
|
Fix doc never remake
|
2015-07-03 13:37:10 +02:00 |
|
Thomas Applencourt
|
adc82bb35e
|
Maj the doc for loc_cele
|
2015-07-03 12:40:48 +02:00 |
|
Thomas Applencourt
|
f93eeac8e2
|
Realy fix #84
|
2015-07-03 12:35:24 +02:00 |
|
Thomas Applencourt
|
e91c676dd6
|
Merge pull request #24 from LCPQ/master
Merge with eginer
|
2015-07-03 12:24:01 +02:00 |
|
Thomas Applencourt
|
3d37e2895d
|
Merge pull request #90 from eginer/master
mrcc (var) is ok
|
2015-07-03 12:14:53 +02:00 |
|
Manu
|
517c1a14ac
|
MRCC(Var) converges
|
2015-07-03 11:49:07 +02:00 |
|
Thomas Applencourt
|
c1d57e354f
|
Rename in ddci
|
2015-07-03 11:03:12 +02:00 |
|
Thomas Applencourt
|
ef82cdf124
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Remove 100 ligne, now generated by AO_Basis/EZFIO.cfg
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2015-07-03 10:35:17 +02:00 |
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Thomas Applencourt
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a94d3e0e95
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AO provider
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2015-07-02 16:52:34 +02:00 |
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Thomas Applencourt
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a67fd36524
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Add Casino module
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2015-07-02 09:55:41 +02:00 |
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Manu
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39db434f63
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MRCC(PT2) converges
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2015-07-02 00:45:36 +02:00 |
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66e7409980
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QP_ROOT substitution in configure
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2015-07-01 19:29:08 +02:00 |
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fb8d11feac
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Merge branch 'master' of github.com:scemama/quantum_package
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2015-07-01 19:16:55 +02:00 |
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7dcc82c223
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Merge branch 'master' of github.com:scemama/quantum_package
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2015-06-30 10:46:53 +02:00 |
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b3996d7b4d
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Minor changes
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2015-06-30 10:46:50 +02:00 |
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Thomas Applencourt
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22c5bea198
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Fix cleaning module bug
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2015-06-30 10:10:38 +02:00 |
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Manu
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65466718b0
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Fixed bug in NEEDED_... Molden
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2015-06-29 11:45:54 +02:00 |
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Emmanuel Giner
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b2617ea7fd
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Merge pull request #1 from LCPQ/master
Update before merge
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2015-06-29 11:19:39 +02:00 |
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Manu
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e89191d815
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pouet
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2015-06-29 11:15:47 +02:00 |
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Manu
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ee81a80368
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Beginning the merge with qp old
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2015-06-29 10:35:29 +02:00 |
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Thomas Applencourt
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39aca82195
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Modify gitignore
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2015-06-25 16:52:08 +02:00 |
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Thomas Applencourt
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84178ec68c
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Maj doc for CID
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2015-06-25 10:34:53 +02:00 |
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Thomas Applencourt
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4205e42820
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Fix maj tree
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2015-06-24 10:51:49 +02:00 |
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Thomas Applencourt
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90bec251cb
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Rename module AOs MOs into {}_Basis
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2015-06-24 10:32:12 +02:00 |
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Thomas Applencourt
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8accde8b19
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Cleaning module_handler
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2015-06-23 18:43:56 +02:00 |
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01aeaffaf1
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/compilation/qp_create_ninja.py
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2015-06-22 09:43:48 +02:00 |
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Thomas Applencourt
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93eafd009d
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Update the EZFIO.cfg with the new keyword
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2015-06-18 15:04:44 +02:00 |
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Thomas Applencourt
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4708a2d93c
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Move densityfit for bad raison
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2015-06-18 10:23:48 +02:00 |
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Thomas Applencourt
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dbbe9da571
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First travis module
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2015-06-17 19:00:31 +02:00 |
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Thomas Applencourt
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6a91e63cf3
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Move into plugins
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2015-06-17 18:23:56 +02:00 |
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