Thomas Applencourt
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17155b5ec1
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Optimise a litle the pseudo(10-20%)
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2015-05-05 19:13:32 +02:00 |
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Thomas Applencourt
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a531fa6b29
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Add Pseudo_integrals folder
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2015-05-02 12:58:21 +02:00 |
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Thomas Applencourt
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acb6b7b16a
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Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES
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2015-04-30 18:56:04 +02:00 |
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Thomas Applencourt
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5947026af0
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Fix update_README.py
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2015-04-13 10:55:48 +02:00 |
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102bbb0b4f
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Lots of minor fixes
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2015-04-09 21:46:28 +02:00 |
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ad3a1792a5
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Corrected SegFault with ifort
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2015-03-26 23:38:40 +01:00 |
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951538a01d
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/ezfio_interface.py
scripts/install_ocaml.sh
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2015-03-26 01:02:12 +01:00 |
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cfb1aac932
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Repaired QP
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2015-03-26 00:44:37 +01:00 |
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6b2496d0ed
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Lots of cleaning in scripts and Makefiles
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2015-03-26 00:33:45 +01:00 |
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Manu
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72eb7905bb
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add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it
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2015-03-25 22:41:49 +01:00 |
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Manu
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29143cbe0a
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Fixed bugs of DDCI
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2015-03-25 12:06:50 +01:00 |
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85d611c1ba
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Compiles with gfortran. Closes #33
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2015-03-24 09:39:13 +01:00 |
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9676f62674
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A lot of cleaning. Removed CIS_dressed.
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2015-01-15 14:00:00 +01:00 |
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292261dc2a
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Added INSTALL.md
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2015-01-09 23:52:44 +01:00 |
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Manu
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134cefd8cc
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/determinants.irp.f
src/NEEDED_MODULES
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2015-01-09 17:12:42 +01:00 |
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Manu
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04206f8d31
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mend
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2015-01-09 17:11:31 +01:00 |
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dc590f5bb5
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Compiles again
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2015-01-08 20:35:29 +01:00 |
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Manu
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077816dfff
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Minor changes
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2015-01-07 17:59:31 +01:00 |
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Manu
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0242bf9303
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Molden interface
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2015-01-07 16:52:58 +01:00 |
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fd5f3dfcff
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Logfactorial for binom
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2014-10-16 23:13:38 +02:00 |
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5119450119
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Accelerated openmp selection
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2014-10-14 17:30:30 +02:00 |
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1f17af5306
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NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs
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2014-10-08 23:24:55 +02:00 |
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Manu
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8718f5fd35
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minor changes
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2014-10-06 15:49:16 +02:00 |
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0a8ebcfbd3
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Test fock orb
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2014-10-04 09:28:35 +02:00 |
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34d81fc372
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MO to AO and AO to MO subroutines
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2014-10-03 15:24:04 +02:00 |
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9a439a25ac
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Added progress bar
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2014-10-02 01:06:13 +02:00 |
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636d6b2e0d
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Hartree-Fock is lightning fast
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2014-09-22 20:19:56 +02:00 |
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1316735589
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Added key -> i,j,k,l function in maps
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2014-09-19 11:32:45 +02:00 |
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Anthony Scemama
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9bce6b8a2e
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Added default for n_int in ocaml
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2014-09-17 11:49:00 +02:00 |
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563a8bea4d
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Added xyz types in symmetry (ocaml)
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2014-08-27 16:38:13 +02:00 |
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Manu
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ce7ee6cc6f
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Fixed bug in FCI
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2014-07-16 15:35:51 +02:00 |
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849c57e6d9
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Changed control-C to sig_usr2
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2014-07-14 17:10:50 +02:00 |
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Manu
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762fbd41cc
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parameters.irp.f
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2014-07-09 22:44:42 +02:00 |
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ff86d51c5f
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Hartree-Fock works well
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2014-06-25 14:58:58 +02:00 |
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103a3d92f4
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Acceleration for single ref methods
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2014-06-06 16:19:14 +02:00 |
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Manu
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04bf05d8ad
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CISD_SC2_selected works better, new pertrubation sc2, better selection
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2014-06-01 22:03:26 +02:00 |
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Manu
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868ef807bd
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CISD_SC2 ok, CISD_SC2_selected ok
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2014-05-30 18:07:04 +02:00 |
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9af8b74f4a
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Add the possibility to abort cleanly a running Davidson or integrals
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2014-05-26 23:02:29 +02:00 |
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37a639c62c
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Cleaned selection.
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2014-05-26 13:09:32 +02:00 |
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583e8859d0
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CISD is cleaned. Perturbation/selection is broken
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2014-05-25 01:18:41 +02:00 |
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741cd36db2
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/CISD/README.rst
src/CISD/SC2.irp.f
src/CISD/cisd.irp.f
src/Dets/README.rst
src/Dets/determinants.irp.f
src/Dets/slater_rules.irp.f
src/Perturbation/README.rst
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2014-05-24 03:29:35 +02:00 |
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64a14b52e9
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Selection and perturbation work. Introduced new tests.
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2014-05-24 02:39:18 +02:00 |
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Manu
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9e16c5526a
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Hartree_Fock/README.rst
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2014-05-21 22:42:13 +02:00 |
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Manu
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14c43916ca
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Changes in /Hartree_Fock/README.srt
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2014-05-21 22:41:26 +02:00 |
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62811d792b
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Bug in Lowdin orthonormalization openMP
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2014-05-21 18:35:14 +02:00 |
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Manu
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3b18250977
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CIS(DT) works
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2014-05-19 18:35:56 +02:00 |
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13ee3531ee
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Acceleration of filter_connected and Davidson
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2014-05-16 09:42:28 +02:00 |
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e1d2a79b3b
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Davidson multistates works in a very standard version
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2014-05-14 22:36:59 +02:00 |
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3e7c65d858
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Updated documentation
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2014-05-14 00:01:31 +02:00 |
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b02cfe8dc3
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CISD OK
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2014-05-13 13:57:58 +02:00 |
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