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f5903b960c
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Debug in davidson
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2017-04-01 00:14:09 +02:00 |
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60164de0c0
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Accelerated selection
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2017-03-30 01:13:27 +02:00 |
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05c88a79ba
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MRCC optimizations
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2017-03-23 15:13:11 +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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2a2e099bca
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Cleaned MRCC
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2016-11-09 15:50:51 +01:00 |
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a3e2292b8e
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Merge with Dr. Giner
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2016-11-02 21:46:12 +01:00 |
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Emmanuel Giner
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d13853691a
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conflicts minimized for merge
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2016-11-02 17:39:39 +01:00 |
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Emmanuel Giner
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124d918021
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forgotten files
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2016-11-02 16:01:01 +01:00 |
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3946c710fe
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Accelerated mono-excitations (mipi miip)
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2016-10-28 22:37:05 +02:00 |
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Yann Garniron
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5b5e45e1ca
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Ndet sized arrays on stack in slater_rules
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2016-10-26 14:56:37 +02:00 |
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32f9b1a773
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-18 22:50:43 +02:00 |
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Emmanuel Giner
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82a29d5603
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no vvv integrals is ok
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2016-10-11 19:03:23 +02:00 |
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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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Emmanuel Giner
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376e4940db
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second order works for 2p
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2016-09-19 18:06:34 +02:00 |
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Emmanuel Giner
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c6b7acbc4e
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definitive version for the second order of 1h2p and 2h1p
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2016-09-19 13:38:37 +02:00 |
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Emmanuel Giner
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fbb1409b35
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second order for 1h2p with mono excitations
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2016-09-18 19:46:13 +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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Emmanuel Giner
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8a94e0e972
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working on second order corrections with multi parentage
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2016-09-15 18:34:07 +02:00 |
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Emmanuel Giner
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0ebfef5233
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new way works for the 1h2p
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2016-09-11 13:13:46 +02:00 |
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Emmanuel Giner
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156cbbdb27
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New way pt2 is ok for 2h1p
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2016-09-10 16:51:09 +02:00 |
|
Emmanuel Giner
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9a152ca037
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Beginning new way for computing pt2
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2016-09-10 12:32:33 +02:00 |
|
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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Emmanuel Giner
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0075d01bd9
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New perturbation theory is working
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2016-08-26 18:00:49 +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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6a35e89755
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-07-15 15:31:23 +02:00 |
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6492f613a1
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Removed debug
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2016-07-15 15:31:16 +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 |
|
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 |
|
Yann Garniron
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55138005a0
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mrcc 2nd version - not working
|
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 |
|
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 |
|
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)
|
2016-01-25 22:17:55 +01:00 |
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