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f1be78d1a8
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Trying to optimize pt2:
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2018-06-18 09:36:41 +02:00 |
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Thomas Applencourt
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8a562b6b06
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Update qp_convert_qmcpack_to_ezfio.py
Fix too long gms converter
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2018-06-14 15:29:52 -05:00 |
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Thomas Applencourt
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318eb9bdae
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Merge pull request #241 from kgasperich/patch-4
alpha/beta correction
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2018-06-12 15:39:37 -05:00 |
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Kevin Gasperich
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eb8176ee18
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alpha -> beta
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2018-06-12 13:11:57 -05:00 |
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Thomas Applencourt
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9d6c22e261
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Merge pull request #240 from mcbennet/master
Correcting spin-multiplicity
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2018-06-12 11:39:00 -05:00 |
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M. Chandler Bennett
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f3f3046563
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Correcting spin-multiplicity
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2018-06-12 09:30:37 -04:00 |
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Yann Garniron
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5b60b4bee1
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syntax error in Generators_CAS
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2018-06-12 14:44:32 +02:00 |
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Thomas Applencourt
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8584fde05d
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Merge pull request #239 from kgasperich/patch-3
change dimension of diagonal_Fock_matrix_mo
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2018-06-11 18:38:00 -05:00 |
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Thomas Applencourt
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a9d16778cb
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Merge pull request #238 from kgasperich/patch-2
change 1->2 for beta electron part of cas bitmask
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2018-06-11 18:37:29 -05:00 |
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Kevin Gasperich
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ebcd925114
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change dimension of diagonal_Fock_matrix_mo
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2018-06-11 17:55:20 -05:00 |
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52eb8e996a
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minor change
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2018-06-09 14:35:33 +02:00 |
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b27b2701cf
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Warning in OCaml
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2018-06-09 12:18:12 +02:00 |
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6d05caffd5
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Memory model
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2018-06-08 21:37:08 +02:00 |
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ef92609192
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timeouts
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2018-06-08 02:09:42 +02:00 |
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c48623a5c9
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Fixed parallelization bugs
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2018-06-08 01:20:31 +02:00 |
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2e326c33e3
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Integrals_Bielec/map_integrals.irp.f
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2018-06-07 19:31:15 +02:00 |
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fe53949f63
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Optimized MPI
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2018-06-07 19:26:57 +02:00 |
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261a8f6dfd
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Accelerated integrals
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2018-06-07 16:20:37 +02:00 |
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be07768026
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EZFIO and resultsFile moved to GitLab
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2018-06-07 10:02:25 +02:00 |
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c46635c5ed
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Tuning
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2018-06-06 21:21:42 +02:00 |
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535a3402d8
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Adjust ntasks with time
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2018-06-06 13:09:30 +02:00 |
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c8ee603667
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Increased number of fragments
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2018-06-06 10:47:51 +02:00 |
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9f127c40a7
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Fixed parallel runs
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2018-06-05 22:32:06 +02:00 |
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a4fded893f
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Fixed selection
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2018-06-05 21:51:24 +02:00 |
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ace711ae14
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Parallel bugs fixed
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2018-06-05 17:51:10 +02:00 |
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54986d9d8f
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-05-30 13:47:08 +02:00 |
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7be923f801
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Davidson N_states_diag incrementing
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2018-05-30 13:46:48 +02:00 |
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Yann Garniron
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d903d43443
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psi_det_sorted_gen
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2018-05-25 17:40:27 +02:00 |
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ba1f94d13d
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Fixed state-averaged weights
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2018-05-25 16:42:53 +02:00 |
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3a53ba3ea1
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prepend in quantum_package.rc
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2018-05-25 15:56:18 +02:00 |
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50b12bcacb
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L3 weight
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2018-05-25 15:03:12 +02:00 |
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de1791f9d6
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Find_pi_space updated
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2018-05-25 14:47:05 +02:00 |
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dbe2e997f9
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qp_set_frozen_core is deactivated with pseudos
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2018-05-25 14:18:53 +02:00 |
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25f7e47ef1
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qp_find_pi_space -apply
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2018-05-24 23:50:56 +02:00 |
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142a2d25fa
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Allow lowercase in symmetries
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2018-05-24 22:53:59 +02:00 |
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e89eeae6ec
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Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master
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2018-05-24 16:21:33 +02:00 |
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db6ab659a1
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S2
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2018-05-24 16:19:27 +02:00 |
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5fc2bd19c8
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Fixed Generators_CAS
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2018-05-24 14:12:25 +02:00 |
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4b1a77c5c0
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Iterative sbk, broken
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2018-05-23 18:16:33 +02:00 |
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a0850d34ad
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-05-23 13:49:50 +02:00 |
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95893b861d
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fragmented selection
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2018-05-23 13:49:37 +02:00 |
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bac9f32df1
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10 combs
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2018-05-23 13:48:42 +02:00 |
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e09660ad34
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Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory
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2018-05-23 13:18:48 +02:00 |
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e4dfaa20bd
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Minor fix
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2018-05-23 13:18:01 +02:00 |
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Yann Garniron
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3044e7e72a
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removed limit to deterministic set size
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2018-05-23 13:13:30 +02:00 |
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Kevin Gasperich
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1eb1e49b60
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change 1->2 for beta electron part of cas bitmask
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2018-05-22 15:37:59 -05:00 |
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Kevin Gasperich
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bfb0c8732c
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corrected conditional related to data types (#234)
difference between out_val and tmp_val is integral_kind (instead of key_kind)
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2018-05-22 20:51:43 +02:00 |
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9245c090e2
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debugging
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2018-05-22 19:11:10 +02:00 |
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72b0c84cb6
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Merge branch 'master' into garniron-alpha_factory
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2018-05-22 18:14:58 +02:00 |
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e9047e3881
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Merge branch 'master' into garniron-alpha_factory
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2018-05-22 18:12:48 +02:00 |
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