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402a16fbd4
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moved psi_energy
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2016-09-22 16:26:54 +02:00 |
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81bd99493b
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-09-22 12:19:56 +02:00 |
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98059e87f5
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Extracting davidson from slater rules
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2016-09-20 17:29:02 +02:00 |
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cc947afc89
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Corrected PT2 for MRCC
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2016-09-17 23:33:06 +02:00 |
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342927be90
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Rewrote s2
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2016-09-17 00:13:04 +02:00 |
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a583b54308
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Accelerated Davidson for multiple states
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2016-09-16 18:57:15 +02:00 |
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Anthony Scemama
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5610a2f2c2
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Merge pull request #37 from garniron/fci_integral
Fci integral
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2016-09-09 19:38:31 +02:00 |
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84f8556d8d
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Reverted davidson
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2016-09-08 22:42:16 +02:00 |
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21a9b30d2d
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Added Zmatrix module
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2016-09-08 22:40:58 +02:00 |
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Yann Garniron
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db3c8bb87b
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init - not working
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2016-09-01 14:43:13 +02:00 |
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807c7b8ce6
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Lambda-free MRCC now works
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2016-08-05 17:53:20 +02:00 |
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dd441417e8
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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
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2016-07-07 13:30:58 +02:00 |
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Yann Garniron
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ee257c3d6f
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merge with LCPQ
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2016-07-06 16:15:47 +02:00 |
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ac40124ac6
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Move mmap.f90
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2016-06-15 14:23:19 +02:00 |
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5502f94503
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Allocatable minilist
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2016-06-06 15:40:14 +02:00 |
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f00f11830e
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Upgraded ZeroMQ
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2016-06-06 10:56:28 +02:00 |
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3781ca757e
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Introduces full_ci_dressed
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2016-05-30 00:29:37 +02:00 |
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Yann Garniron
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f8ece7d40b
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added OMP - excitations as integer2
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2016-05-20 11:27:39 +02:00 |
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Yann Garniron
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33bd506328
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working mrcc
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2016-05-20 09:44:22 +02:00 |
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Yann Garniron
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55138005a0
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mrcc 2nd version - not working
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2016-05-13 19:28:50 +02:00 |
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d35d555eda
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Davidson thresold
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2016-05-02 10:31:57 +02:00 |
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Yann Garniron
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1469822e94
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corrected bug in MRCC
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2016-03-31 10:40:39 +02:00 |
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c504518542
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MRCC acceleration
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2016-03-29 23:18:26 +02:00 |
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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Emmanuel Giner
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6bbc24c1ec
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Added the diagonalize_s2 option
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2016-02-16 17:43:26 +01:00 |
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fa2187fea0
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Corrected again bug for 64th MO
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2016-01-26 01:08:07 +01:00 |
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42b0f7ed13
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Pseudo is set by ocaml functions
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2016-01-25 22:45:23 +01:00 |
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a78852b96a
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Corrected bug in Slater rules (64th MO)
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2016-01-25 22:17:55 +01:00 |
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3d7687e3c3
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Accelerated diagonal element calculations in PT2
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2015-11-24 17:01:09 +01:00 |
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17b45ba194
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Accelerated bitstring_to_list_ab
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2015-11-21 00:32:58 +01:00 |
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5d253ea84b
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Accelerated diag_h_mat_elem
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2015-11-20 22:11:22 +01:00 |
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007e234997
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bitstring_to_list_ab
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2015-11-20 19:51:56 +01:00 |
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ecbaf5bd39
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Changed i_H_psi to i_H_psi_minilist when minilist is used
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2015-11-20 09:26:45 +01:00 |
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9b03a9d2c7
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Merge branch 'i_H_psi' of https://github.com/garniron/quantum_package into garniron-i_H_psi
Conflicts:
config/gfortran.cfg
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2015-11-20 01:11:19 +01:00 |
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Yann Garniron
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8a67f8e7d9
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added create_minilist_find_previous
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2015-11-19 20:57:44 +01:00 |
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Yann Garniron
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cd4511e29b
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removed rogue line of code
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2015-11-19 17:29:22 +01:00 |
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Yann Garniron
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54ec552c14
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simple untested minilist for all perturbations
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2015-11-19 17:18:08 +01:00 |
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Yann Garniron
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132c74e60b
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minilist simple pour epstein 2x2
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2015-11-19 15:06:56 +01:00 |
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029547820a
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Allocatable array instead of automatic array in Davidson
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2015-11-18 00:18:18 +01:00 |
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4679023df9
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Added Davidson threshold in EZFIO
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2015-11-17 00:16:15 +01:00 |
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62a8253244
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Introduced Schwartz screening in map_get
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2015-11-16 22:08:36 +01:00 |
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6a640567e8
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Davidson optimization
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2015-11-13 17:36:29 +01:00 |
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b7e20b3493
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Corrected mysterious openmp bug
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2015-11-13 13:38:42 +01:00 |
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66e1ef316d
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Barrier is not implicit after OMP_SINGLE
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2015-11-13 13:22:25 +01:00 |
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Yann Garniron
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8f7487dee5
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updated H_u_0 to match the method used in H_u_0_mrcc
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2015-11-09 10:16:13 +01:00 |
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Yann Garniron
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238a5d6dd6
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removed some unused functions
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2015-11-04 16:24:12 +01:00 |
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Yann Garniron
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3eec2f5683
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det_connections removed - some useless functions commented out
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2015-10-31 18:42:46 +01:00 |
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Yann Garniron
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cad30f56f9
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connected_to_ref
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2015-10-25 21:23:12 +01:00 |
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Yann Garniron
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acaa0c7636
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Merging
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2015-10-23 09:51:43 +02:00 |
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Yann Garniron
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9186be8c56
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tri alpha/beta simple pour filter_connected_davidson
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2015-10-22 11:10:20 +02:00 |
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