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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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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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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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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Yann Garniron
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1b63438d68
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selection_slave does parallel davidson - unstable on fast iterations
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2016-10-07 09:57:14 +02:00 |
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Yann Garniron
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c5ad63ac0f
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bad flag -O0 in ifort.cfg
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2016-10-06 11:07:39 +02:00 |
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Yann Garniron
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f46b9ebe87
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optimized davidson_process
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2016-10-04 15:29:53 +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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9a152ca037
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Beginning new way for computing pt2
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2016-09-10 12:32:33 +02:00 |
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e777381985
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config/ifort.cfg
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2016-09-09 19:39:28 +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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Yann Garniron
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2b35d4b863
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working debug version
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2016-09-08 10:12:28 +02:00 |
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Emmanuel Giner
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d5a76190ca
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Good Dyall Hamiltonian
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2016-09-07 14:49:52 +02:00 |
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Emmanuel Giner
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dbf894a99a
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mrpt new with multi state version
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2016-09-01 17:43:33 +02:00 |
|
Emmanuel Giner
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3f11982d10
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minor bug fixed in new mrpt2
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2016-08-26 20:06:43 +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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|
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8b530a6db6
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Added PT2 to FCI ZMQ
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2016-08-04 15:15:14 +02:00 |
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Emmanuel Giner
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a0d5869054
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Modifs of fobo-scf
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2016-07-16 16:09:50 +02:00 |
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0c30dc29d3
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Corrected norm in MRCC
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2016-07-13 01:10:36 +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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Yann Garniron
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0e18a2790b
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parallel AtA*X
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2016-06-20 10:52:54 +02:00 |
|
Yann Garniron
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79cbe7b7f1
|
slow but working experimental lambda
|
2016-06-15 10:07:00 +02:00 |
|
Yann Garniron
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acc8a8bb7e
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dirty - corrected mrcepa/mrcc final PT2
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2016-06-02 12:47:35 +02:00 |
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Yann GARNIRON
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42dc213725
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corrected mrcc for lage systems
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2016-05-27 14:48:27 +02:00 |
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Yann GARNIRON
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39618c4300
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corrected mrsc2 for large systems
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2016-05-26 13:52:48 +02:00 |
|
Yann Garniron
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33bd506328
|
working mrcc
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2016-05-20 09:44:22 +02:00 |
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|
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67fd40626d
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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 |
|
Yann Garniron
|
eddc87531e
|
zmq mrsc2 - bad granularity
|
2016-04-28 09:55:07 +02:00 |
|
Emmanuel Giner
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e50cfeee02
|
Integration for DFT seems to be ok, but need to improve the angular part
|
2016-04-21 23:59:50 +02:00 |
|
Yann Garniron
|
4298ab6ab0
|
bug in lambda_mrcc
|
2016-04-07 11:13:14 +02:00 |
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|
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37f091845c
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Updated lambda MRCC
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2016-03-29 14:13:02 +02:00 |
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Emmanuel Giner
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3223f9a14c
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Merge pull request #157 from lorenzotenti/master
print_mo works with new version of Molden, loc_cele fixed.
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2016-03-15 01:23:00 +01:00 |
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Lorenzo Tenti
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045d116bd3
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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 |
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Lorenzo Tenti
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34dce5e161
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Now print_mo works with the new version of Molden, loc_cele fixed.
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2016-03-14 17:32:20 +01:00 |
|
Emmanuel Giner
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f030c4b6fe
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Merged with LCPQ
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2016-03-14 16:12:25 +01:00 |
|
Emmanuel Giner
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ac8e530372
|
FOBO-SCF executable works
|
2016-03-11 23:27:39 +01:00 |
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20a857c446
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Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
Emmanuel Giner
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27a121bc1b
|
added print_hcc and OVB plugin
|
2016-02-17 10:52:57 +01:00 |
|
Emmanuel Giner
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6bbc24c1ec
|
Added the diagonalize_s2 option
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2016-02-16 17:43:26 +01:00 |
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1db2f21b5e
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Removed -mavx in config/gfortran
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2016-01-05 01:46:07 +01:00 |
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3aaa879d8a
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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 |
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|
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b72c8a03f6
|
Improved tests
|
2016-01-05 01:04:52 +01:00 |
|
Yann Garniron
|
9a515ed0b6
|
better microlist
|
2015-12-17 22:06:57 +01:00 |
|
Yann Garniron
|
786e2989d1
|
init microlist
|
2015-12-16 15:05:57 +01:00 |
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|
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13857ccebe
|
Using normalized atomic basis functions now
|
2015-12-11 14:32:41 +01:00 |
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9661db8cf8
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Updated bitmasks when the number of MOs is < ao_num
|
2015-12-09 21:21:03 +01:00 |
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|
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e85a5927a1
|
Natural orbitals using SVD
|
2015-12-08 13:24:43 +01:00 |
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a9b9b6961c
|
removed -msse4_2 from gfortran config file
|
2015-11-20 09:05:12 +01:00 |
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