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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 |
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Yann Garniron
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79cbe7b7f1
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slow but working experimental lambda
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2016-06-15 10:07:00 +02:00 |
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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 |
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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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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
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2016-05-13 10:25:50 +02:00 |
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Yann Garniron
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eddc87531e
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zmq mrsc2 - bad granularity
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2016-04-28 09:55:07 +02:00 |
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Emmanuel Giner
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e50cfeee02
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Integration for DFT seems to be ok, but need to improve the angular part
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2016-04-21 23:59:50 +02:00 |
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Yann Garniron
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4298ab6ab0
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bug in lambda_mrcc
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2016-04-07 11:13:14 +02:00 |
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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
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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 |
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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 |
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Emmanuel Giner
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ac8e530372
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FOBO-SCF executable works
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2016-03-11 23:27:39 +01:00 |
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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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27a121bc1b
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added print_hcc and OVB plugin
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2016-02-17 10:52:57 +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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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
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2016-01-05 01:38:35 +01:00 |
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b72c8a03f6
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Improved tests
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2016-01-05 01:04:52 +01:00 |
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Yann Garniron
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9a515ed0b6
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better microlist
|
2015-12-17 22:06:57 +01:00 |
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Yann Garniron
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786e2989d1
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init microlist
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2015-12-16 15:05:57 +01:00 |
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13857ccebe
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Using normalized atomic basis functions now
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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
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2015-12-09 21:21:03 +01:00 |
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e85a5927a1
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Natural orbitals using SVD
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2015-12-08 13:24:43 +01:00 |
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a9b9b6961c
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removed -msse4_2 from gfortran config file
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2015-11-20 09:05:12 +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
|
2015-11-20 01:11:19 +01:00 |
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8011692042
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Corrected bug in pseudo
|
2015-11-20 01:04:38 +01:00 |
|
Yann Garniron
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a3fd3ba617
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simple untested minilist for all perturbations
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2015-11-19 17:16:24 +01:00 |
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f80b6d0b0f
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Replaced QP_ROOT by in configure
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2015-11-19 15:56:46 +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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Yann Garniron
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1064e7470b
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no more connected_to_ref in mrcc_dress + cleaning
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2015-10-29 11:40:11 +01:00 |
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Yann Garniron
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d1c1ae8cb4
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connected_to_ref
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2015-10-23 17:10:04 +02:00 |
|
Anthony Scemama
|
26f5d4fdd1
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Update gfortran.cfg
|
2015-10-17 15:59:22 +02:00 |
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fa8a983681
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Removed -mavx
|
2015-10-17 15:50:17 +02:00 |
|
Yann Garniron
|
bbbc72341a
|
minilist primitive/tri par alpha en cours
|
2015-10-16 13:06:19 +02:00 |
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58ada7058f
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Sort gitignore to avoid stupid conflicts
|
2015-07-04 00:11:06 +02:00 |
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0aff5aa468
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Pseudo-Corrected NaN in pseudo-potentials
|
2015-07-03 15:42:12 +02:00 |
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cc744730db
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Cleaned MRCC
|
2015-07-03 14:42:55 +02:00 |
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3386f90af4
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QP_ROOT substitution in configure
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2015-07-01 19:40:39 +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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7dcc82c223
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Merge branch 'master' of github.com:scemama/quantum_package
|
2015-06-30 10:46:53 +02:00 |
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b3996d7b4d
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Minor changes
|
2015-06-30 10:46:50 +02:00 |
|
Manu
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ee81a80368
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Beginning the merge with qp old
|
2015-06-29 10:35:29 +02:00 |
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9548cf14d4
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Work on QMC=Chem interface
|
2015-06-21 23:08:18 +02:00 |
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f15c6583ec
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-I . is important for gfortran
|
2015-06-17 10:49:43 +02:00 |
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0f19d8514e
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gfortran options
|
2015-06-11 17:26:05 +02:00 |
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022e117873
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Corrected Doc and travis for building
|
2015-06-09 11:02:45 +02:00 |
|
Thomas Applencourt
|
7a0dd7a399
|
Solve bug in gfortran. Need to add -I . But now we have warning...
|
2015-06-03 11:32:10 +02:00 |
|
Thomas Applencourt
|
5812341787
|
Add ninja suport in gfortran config file
|
2015-06-03 10:51:32 +02:00 |
|
Thomas Applencourt
|
4f1335ee86
|
Add irpf90 flag to gfortran.cfg
|
2015-06-03 09:49:49 +02:00 |
|
Thomas Applencourt
|
86af9c84fe
|
Modify ifort_exemle.cfg
|
2015-06-02 15:46:24 +02:00 |
|
Thomas Applencourt
|
5f0883c05c
|
Fix cache_compile.py and ninja make all the binary
|
2015-05-28 12:03:14 +02:00 |
|
Thomas Applencourt
|
a48f089990
|
Better config_gfortran
|
2015-05-27 17:50:51 +02:00 |
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