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24faf493f3
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Changed psi_svd into psi_bilinear
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2015-07-30 16:05:28 +02:00 |
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|
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e23dba89ba
|
Accelerated MRCC
|
2015-07-29 18:27:07 +02:00 |
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|
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f06d8dc257
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Accelerated get_excitation_degree_vector
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2015-07-29 16:08:28 +02:00 |
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|
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7ef8ee171d
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Accelerated get_excitation_degree_vector
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2015-07-29 15:35:01 +02:00 |
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|
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ed7d11bf04
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Fixed Davdison broken in previous commit
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2015-07-28 19:00:26 +02:00 |
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|
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01699dd0c1
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i_H_j_phase_out missing in previous commit
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2015-07-28 18:57:43 +02:00 |
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8671e53615
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Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
plugins/CISD/README.rst
plugins/CISD_SC2_selected/README.rst
plugins/CISD_selected/README.rst
plugins/DDCI_selected/README.rst
plugins/MRCC_CASSD/.gitignore
src/Determinants/davidson.irp.f
src/Determinants/slater_rules.irp.f
src/Ezfio_files/README.rst
|
2015-07-28 18:36:50 +02:00 |
|
Thomas Applencourt
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1c35435ea6
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Fixing doc in double
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2015-07-28 17:18:45 +02:00 |
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Thomas Applencourt
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97c0dcf40b
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Fix qp_install_module
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2015-07-28 17:02:00 +02:00 |
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|
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7e1dc45418
|
Minor changes
|
2015-07-28 16:58:41 +02:00 |
|
Thomas Applencourt
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b97e337f4b
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Refortorisation of update_readme
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2015-07-28 16:45:45 +02:00 |
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Manu
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608f1fd302
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MRCC_Utils_new seems to work, but not sure
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2015-07-28 16:41:02 +02:00 |
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c6e67d0df7
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Merge OK
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2015-07-24 11:48:56 +02:00 |
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95cf564898
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Lowercase in ocaml
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2015-07-24 11:23:54 +02:00 |
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Manu
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83c8b0c3f8
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Merge branch 'master' of github.com:eginer/quantum_package
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2015-07-20 14:39:58 +02:00 |
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Manu
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3e3c0567e1
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MRCC is ok with selected excitation operators
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2015-07-20 14:19:11 +02:00 |
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Thomas Applencourt
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582c608b3e
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REMOVE EZFIO_FILE/REAMD.rst
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2015-07-16 15:50:26 +02:00 |
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Thomas Applencourt
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99444757b1
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Epic merge for the doc...
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2015-07-16 15:44:51 +02:00 |
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Thomas Applencourt
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ec9bb7fad8
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Remove README.rst in Ezfio_file
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2015-07-16 15:22:29 +02:00 |
|
Thomas Applencourt
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d067773d3a
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Fix coherency
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2015-07-16 15:20:31 +02:00 |
|
Thomas Applencourt
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e195685c4b
|
Going back to png
|
2015-07-16 14:25:20 +02:00 |
|
Thomas Applencourt
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aa2166bf1e
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Beter error handler
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2015-07-16 12:15:07 +02:00 |
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Thomas Applencourt
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c7c9243c21
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Fix README and graphiz
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2015-07-16 10:40:57 +02:00 |
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Emmanuel Giner
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cd95492768
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Merge pull request #3 from LCPQ/master
merge
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2015-07-15 14:16:17 +02:00 |
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Manu
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a08101a3b7
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Pull ok
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2015-07-15 14:04:56 +02:00 |
|
Manu
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0b3f0e4af6
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Trying to pull
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2015-07-15 14:02:13 +02:00 |
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Manu
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69250d7a2e
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Minor modiffs
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2015-07-15 14:01:06 +02:00 |
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Thomas Applencourt
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447b3b3523
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Merge pull request #95 from TApplencourt/master
New travis
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2015-07-15 13:25:46 +02:00 |
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Thomas Applencourt
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5bfc28b1f7
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When uninstall module cleaning fist
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2015-07-15 11:00:23 +02:00 |
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b6d8531583
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Accelerated S^2
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2015-07-14 01:06:28 +02:00 |
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Emmanuel Giner
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d9ebed61db
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Merge pull request #2 from scemama/master
MRCC utils
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2015-07-13 18:31:05 +02:00 |
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05124ab5d4
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Cleaned MRCC in MRCC_Utils
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2015-07-13 18:00:38 +02:00 |
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Manu
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cc89da9db3
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minor modiff in bitmasks.irp.f
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2015-07-13 14:55:06 +02:00 |
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70423eb4f0
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Corrected bug for CO2 in pseudopotentials
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2015-07-07 16:25:17 +02:00 |
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58ada7058f
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Sort gitignore to avoid stupid conflicts
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2015-07-04 00:11:06 +02:00 |
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01418be1c7
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Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
ocaml/.gitignore
plugins/CAS_SD/.gitignore
plugins/CAS_SD/README.rst
plugins/Full_CI/.gitignore
plugins/Full_CI/README.rst
plugins/Hartree_Fock/.gitignore
plugins/MRCC/.gitignore
plugins/MRCC/README.rst
plugins/MRCC/mrcc_utils.irp.f
plugins/Molden/.gitignore
plugins/Molden/tree_dependency.png
src/Determinants/.gitignore
src/Determinants/README.rst
src/Ezfio_files/README.rst
src/Integrals_Monoelec/.gitignore
src/MOGuess/.gitignore
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2015-07-03 23:56:32 +02:00 |
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Manu
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12e81de1c7
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MRCC converges with tiny matrixes
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2015-07-03 19:19:44 +02:00 |
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0aff5aa468
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Pseudo-Corrected NaN in pseudo-potentials
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2015-07-03 15:42:12 +02:00 |
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Thomas Applencourt
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cccc90ea1e
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Re add EZFIO_file/README.rst
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2015-07-03 15:40:25 +02:00 |
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Thomas Applencourt
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23f03e252e
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Fix #92
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2015-07-03 15:07:24 +02:00 |
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cc744730db
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Cleaned MRCC
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2015-07-03 14:42:55 +02:00 |
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Thomas Applencourt
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028b56d040
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Remove Ezfio_files/README.rst to git. Change to many time
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2015-07-03 14:32:22 +02:00 |
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Thomas Applencourt
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f93eeac8e2
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Realy fix #84
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2015-07-03 12:35:24 +02:00 |
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Thomas Applencourt
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e91c676dd6
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Merge pull request #24 from LCPQ/master
Merge with eginer
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2015-07-03 12:24:01 +02:00 |
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Thomas Applencourt
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3d37e2895d
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Merge pull request #90 from eginer/master
mrcc (var) is ok
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2015-07-03 12:14:53 +02:00 |
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Thomas Applencourt
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ef82cdf124
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Remove 100 ligne, now generated by AO_Basis/EZFIO.cfg
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2015-07-03 10:35:17 +02:00 |
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Thomas Applencourt
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5b24f53ab6
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Workaround for ezfio bug
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2015-07-02 18:51:08 +02:00 |
|
Thomas Applencourt
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a94d3e0e95
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AO provider
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2015-07-02 16:52:34 +02:00 |
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Thomas Applencourt
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19ec3a7d3c
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Move electrons_ezfio.confing into EZFIO.cfg
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2015-07-02 16:00:59 +02:00 |
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Thomas Applencourt
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30dcb63621
|
Move aos_ezfio.confing into EZFIO.cfg
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2015-07-02 15:55:57 +02:00 |
|
Thomas Applencourt
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0cf1ccf74e
|
Fixe makefile for the ocaml to always update executable list
|
2015-07-02 10:08:04 +02:00 |
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Thomas Applencourt
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a67fd36524
|
Add Casino module
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2015-07-02 09:55:41 +02:00 |
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Manu
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39db434f63
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MRCC(PT2) converges
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2015-07-02 00:45:36 +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 |
|
Thomas Applencourt
|
22c5bea198
|
Fix cleaning module bug
|
2015-06-30 10:10:38 +02:00 |
|
Emmanuel Giner
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b2617ea7fd
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Merge pull request #1 from LCPQ/master
Update before merge
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2015-06-29 11:19:39 +02:00 |
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Manu
|
ee81a80368
|
Beginning the merge with qp old
|
2015-06-29 10:35:29 +02:00 |
|
Thomas Applencourt
|
39aca82195
|
Modify gitignore
|
2015-06-25 16:52:08 +02:00 |
|
Thomas Applencourt
|
84178ec68c
|
Maj doc for CID
|
2015-06-25 10:34:53 +02:00 |
|
Thomas Applencourt
|
ff8746c269
|
Fix bug with 2 provider for mo_label
|
2015-06-25 10:20:36 +02:00 |
|
Thomas Applencourt
|
17526b3d53
|
Fix tag in readme
|
2015-06-24 12:25:19 +02:00 |
|
Thomas Applencourt
|
95c7861cbc
|
Fix #82
|
2015-06-24 11:34:03 +02:00 |
|
Thomas Applencourt
|
4205e42820
|
Fix maj tree
|
2015-06-24 10:51:49 +02:00 |
|
Thomas Applencourt
|
90bec251cb
|
Rename module AOs MOs into {}_Basis
|
2015-06-24 10:32:12 +02:00 |
|
Thomas Applencourt
|
ac37c2dab8
|
Workaround for IRP bug
|
2015-06-24 09:02:22 +02:00 |
|
Thomas Applencourt
|
9dc586364d
|
Remove file
|
2015-06-23 18:00:03 +02:00 |
|
Thomas Applencourt
|
b3676c43d0
|
OK
|
2015-06-23 14:19:54 +02:00 |
|
Thomas Applencourt
|
45054db18e
|
Remove ezfio_config
|
2015-06-23 14:07:03 +02:00 |
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|
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0cae555dc1
|
Cleaned aux_basis bug
|
2015-06-22 10:44:18 +02:00 |
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|
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b0515ac93e
|
qp_root tmp directory
|
2015-06-22 10:22:00 +02:00 |
|
Thomas Applencourt
|
93eafd009d
|
Update the EZFIO.cfg with the new keyword
|
2015-06-18 15:04:44 +02:00 |
|
Thomas Applencourt
|
4708a2d93c
|
Move densityfit for bad raison
|
2015-06-18 10:23:48 +02:00 |
|
Thomas Applencourt
|
6a91e63cf3
|
Move into plugins
|
2015-06-17 18:23:56 +02:00 |
|
Thomas Applencourt
|
a0fada5676
|
Add suport of symlink in src
|
2015-06-17 18:16:14 +02:00 |
|
Thomas Applencourt
|
65085df038
|
Maj doc
|
2015-06-17 16:16:03 +02:00 |
|
|
|
96a16cc46e
|
Little changes
|
2015-06-11 16:25:35 +02:00 |
|
Thomas Applencourt
|
fbed320e83
|
Working ninja
|
2015-06-10 18:16:29 +02:00 |
|
Thomas Applencourt
|
c63f2117cf
|
We can ninja in a module now
|
2015-06-10 15:46:04 +02:00 |
|
|
|
0a72c3af4c
|
Minor changes
|
2015-06-09 11:15:56 +02:00 |
|
Thomas Applencourt
|
e0f360084e
|
QPACKAGE_ROOT => QP_ROOT =D
|
2015-06-08 14:49:10 +02:00 |
|
Thomas Applencourt
|
58b683ea81
|
Fix import
|
2015-06-04 17:37:43 +02:00 |
|
Thomas Applencourt
|
62ef20c607
|
Cleaning but qp_ninja is now long...
|
2015-06-04 17:01:50 +02:00 |
|
Thomas Applencourt
|
2ecacdd18e
|
Realy fix the readme... Maybe to mush
|
2015-06-04 12:15:54 +02:00 |
|
Thomas Applencourt
|
23921b3e08
|
Add mising tree
|
2015-06-04 12:10:48 +02:00 |
|
Thomas Applencourt
|
30df5835a1
|
update_readme.py and so one
|
2015-06-04 12:09:28 +02:00 |
|
Thomas Applencourt
|
81ca7f2545
|
Remove ASSUMPTIONS.rst. Put it direcly in README.rst
|
2015-06-04 11:17:01 +02:00 |
|
Thomas Applencourt
|
62595e5f25
|
Remove NEEDCHILDREN,inlcude and lib dir And move unit_test
|
2015-06-04 10:53:43 +02:00 |
|
Thomas Applencourt
|
6465b8e9fd
|
Set_ezfio_module_energy for DDCI and CAS_SD and and a COMPILE_RUN.md tutorial
|
2015-06-03 18:33:35 +02:00 |
|
Thomas Applencourt
|
be114d1d88
|
BYE BYE MAKEFILE ninja !
|
2015-06-03 17:52:41 +02:00 |
|
Thomas Applencourt
|
c63cbab3ee
|
Fix include
|
2015-06-03 15:32:43 +02:00 |
|
Thomas Applencourt
|
e99034d3f9
|
Try to merge...
|
2015-06-03 14:03:11 +02:00 |
|
Thomas Applencourt
|
515020863c
|
Add missing tree
|
2015-06-03 13:52:38 +02:00 |
|
Thomas Applencourt
|
8bf723dcfc
|
Mega cleaning.
|
2015-06-02 18:17:59 +02:00 |
|
Thomas Applencourt
|
7396f2985f
|
Modify some file
|
2015-06-02 15:47:24 +02:00 |
|
|
|
e4942942eb
|
Repaired Travis
|
2015-05-28 13:18:34 +02:00 |
|
Thomas Applencourt
|
5f0883c05c
|
Fix cache_compile.py and ninja make all the binary
|
2015-05-28 12:03:14 +02:00 |
|
|
|
0267780a19
|
Compiles with IRPF90/ninja
|
2015-05-28 01:22:02 +02:00 |
|
Thomas Applencourt
|
ba49beff36
|
Remove makefile.depend dependancy !
|
2015-05-27 11:02:13 +02:00 |
|
|
|
80210ba8cc
|
Repaired travis
|
2015-05-27 00:55:29 +02:00 |
|
|
|
23a8215da3
|
Updated pseudo_grid
|
2015-05-26 23:35:35 +02:00 |
|
|
|
1e12737e0e
|
Changed pseudo_ao in EZFIO
|
2015-05-26 21:37:17 +02:00 |
|
Thomas Applencourt
|
af1acde61f
|
Add Update_readme to ninja
|
2015-05-26 17:43:43 +02:00 |
|
Thomas Applencourt
|
9746c6df28
|
Add ninja instaler, First try travis
|
2015-05-26 10:42:21 +02:00 |
|
Thomas Applencourt
|
47b8ca4873
|
Ninja work now /tmp/ninja/ninja -v -d explain build_all_binary!
|
2015-05-25 18:40:20 +02:00 |
|
|
|
54a1487abb
|
Travis didn't compile
|
2015-05-21 11:41:10 +02:00 |
|
Thomas Applencourt
|
c392599f84
|
Still working on ninja
|
2015-05-21 11:30:15 +02:00 |
|
|
|
23e3f5c5e8
|
Forgot file
|
2015-05-21 10:58:55 +02:00 |
|
|
|
e50e967018
|
Added Davidson in MRCC
|
2015-05-21 10:15:13 +02:00 |
|
Thomas Applencourt
|
b91e0048df
|
Add cache for the fortran
|
2015-05-20 16:01:41 +02:00 |
|
Thomas Applencourt
|
de5a05377a
|
Add ninja.build generator
|
2015-05-18 12:12:44 +02:00 |
|
Thomas Applencourt
|
538dfff980
|
New Working (maybe?) makefile
|
2015-05-15 16:30:43 +02:00 |
|
|
|
7c0fd00c1f
|
Added module DensityFit
|
2015-05-13 22:53:26 +02:00 |
|
Thomas Applencourt
|
6e182577e3
|
Cleaning makefile
|
2015-05-13 18:15:01 +02:00 |
|
Thomas Applencourt
|
4ce217a354
|
n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance
|
2015-05-12 15:14:54 +02:00 |
|
Thomas Applencourt
|
1157baa8e3
|
Fix a dependancy when disosiate bielec_integral and mono_elec
|
2015-05-12 11:55:52 +02:00 |
|
Thomas Applencourt
|
6d8004e723
|
Change Bielec_integrals => Integrals_Bielec
|
2015-05-12 11:30:05 +02:00 |
|
Thomas Applencourt
|
f628bdee18
|
Rename MonoInts into Integrals_Monoelec
|
2015-05-12 11:05:07 +02:00 |
|
Thomas Applencourt
|
1a634b4ed2
|
Change image name, add image in README.rst, and add Graphviz in dependancy
|
2015-05-12 10:39:49 +02:00 |
|
Thomas Applencourt
|
5777753d6b
|
Add all.png to git
|
2015-05-12 10:05:20 +02:00 |
|
|
|
e438d8582b
|
Removed Output module
|
2015-05-11 19:41:56 +02:00 |
|
|
|
3d91adf84b
|
CLeaning pseudos
|
2015-05-11 17:58:42 +02:00 |
|
|
|
0c9d9b50dd
|
Move do_pseudo
|
2015-05-11 15:50:39 +02:00 |
|
|
|
71a43d2ed1
|
Split Vloc/Vnon_loc
|
2015-05-11 15:33:08 +02:00 |
|
|
|
e34c22adc2
|
Merge branch 'TApplencourt-master'
|
2015-05-11 15:06:23 +02:00 |
|
|
|
e82be2bcd9
|
Reset pot_ao_ints.f
|
2015-05-11 15:06:22 +02:00 |
|
|
|
4d82bd5fe8
|
Split pseudo in local/non-local
|
2015-05-11 14:54:43 +02:00 |
|
Thomas Applencourt
|
78bbef97fc
|
Add missing file
|
2015-05-11 14:45:37 +02:00 |
|
Thomas Applencourt
|
4a45182ff7
|
Put pseudo in pseudo and add suport for SIZE un ezfio.cfg
|
2015-05-11 14:40:55 +02:00 |
|
Thomas Applencourt
|
02cfbc8a8d
|
Merge branch 'master' of github.com:TApplencourt/quantum_package
|
2015-05-07 16:22:42 +02:00 |
|
Thomas Applencourt
|
dd93830594
|
Merge pull request #14 from scemama/master
Merger with scemama
|
2015-05-07 16:37:46 +02:00 |
|
Thomas Applencourt
|
8147c04a21
|
Remove warning print for convergance
|
2015-05-07 15:41:59 +02:00 |
|
Thomas Applencourt
|
2ec05fd08d
|
Remove overflow and 400% acceleration
|
2015-05-07 15:30:38 +02:00 |
|
|
|
0a1ba724aa
|
Fixed bugs
|
2015-05-06 18:26:36 +02:00 |
|
|
|
8ee7b87954
|
Removed print
|
2015-05-06 17:02:59 +02:00 |
|
|
|
d6ec67e840
|
Fixed Full CAS-SD
|
2015-05-06 17:01:45 +02:00 |
|
|
|
bfddb4f9d9
|
Added EZFIO.cfg and s2_eig test in diag
|
2015-05-06 15:05:08 +02:00 |
|
Thomas Applencourt
|
9452013782
|
More clarity
|
2015-05-05 21:01:23 +02:00 |
|
Thomas Applencourt
|
bd95f3f86e
|
Gain a Major 50% in int integral
|
2015-05-05 19:58:33 +02:00 |
|
Thomas Applencourt
|
17155b5ec1
|
Optimise a litle the pseudo(10-20%)
|
2015-05-05 19:13:32 +02:00 |
|
Thomas Applencourt
|
92258bb7a3
|
Remove test_int useless function
|
2015-05-05 16:00:35 +02:00 |
|
Thomas Applencourt
|
c1c684b0e7
|
>50% acceleration of int.f90
|
2015-05-05 15:40:23 +02:00 |
|
Thomas Applencourt
|
db8f905b98
|
Integration with the new code
|
2015-05-05 13:39:11 +02:00 |
|
Thomas Applencourt
|
eeb60de46d
|
solve overflow error in int.f90 for the pseudo
|
2015-05-05 11:56:37 +02:00 |
|
|
|
7fa6c5f607
|
Equations in LaTeX format in pseudo
|
2015-05-05 11:44:04 +02:00 |
|
Thomas Applencourt
|
7ccfee69a5
|
Add qp_utils.py for cache decorator, remove pickl in ei_handler.py
|
2015-05-05 11:05:27 +02:00 |
|
Thomas Applencourt
|
ad3d6317b2
|
Add Pseudo Unit Test for SO2
|
2015-05-05 10:28:04 +02:00 |
|
|
|
3b30e4fa4a
|
Fixed PATH error
|
2015-05-04 19:44:09 +02:00 |
|
|
|
ac285a09d9
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2015-05-04 19:24:25 +02:00 |
|
Thomas Applencourt
|
1a9ced8f25
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Merge with ao_normalized_ordered_....
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2015-05-04 19:05:28 +02:00 |
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Thomas Applencourt
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d916fb0b1b
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Fix NEEDED_MODULE and qp_create_module
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2015-05-04 17:30:48 +02:00 |
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Thomas Applencourt
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c283e6b688
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Change create_module.sh into qp_create_module.sh and so on
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2015-05-04 16:03:38 +02:00 |
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Thomas Applencourt
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df086e5edd
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Remove check_dependencies.sh, is no handle by module_handler.py
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2015-05-04 15:53:42 +02:00 |
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b2a6161083
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No more SVD in spindeterminants
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2015-05-04 15:20:14 +02:00 |
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Thomas Applencourt
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fdc415b4a2
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Rename only_children... into module_handler.py
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2015-05-04 15:03:53 +02:00 |
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Thomas Applencourt
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6316d5a1fd
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Cleaning only_children_to_all_genealogy.py
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2015-05-04 10:30:22 +02:00 |
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Thomas Applencourt
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cdc9f46428
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Suport pseudo in qp_create
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2015-05-02 14:50:23 +02:00 |
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Thomas Applencourt
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b1ab3c5ce4
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Add EZFIO.cfg for Pseudo_integrals
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2015-05-02 13:53:45 +02:00 |
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Thomas Applencourt
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e5096621f2
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Fix set_pseudo_integrals_do_pseudo = False in test
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2015-05-02 13:29:57 +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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af52b1c4c3
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Fix merge issue
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2015-05-01 10:37:05 +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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5d29f3c8d9
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Put prepare_ezfio.sh in ezfio_interface/
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2015-04-30 14:27:32 +02:00 |
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Thomas Applencourt
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281dd89c25
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Move create script into create folder
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2015-04-30 14:10:41 +02:00 |
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Thomas Applencourt
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1938425cfe
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Add a return condition for kmax=1, lmax=1 and v_kl=0.d0 in vpseudo
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2015-04-28 18:12:16 +02:00 |
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Thomas Applencourt
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be4db7c56d
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delete the **** parameters
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2015-04-28 17:18:19 +02:00 |
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Thomas Applencourt
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185616f7e3
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Add capitzalise to EZFIO_convert_output for consitenciy
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2015-04-28 14:03:44 +02:00 |
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14d59648af
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Changed ao_coef to ao_coef_normalized_ordered
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2015-04-25 01:10:02 +02:00 |
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Thomas Applencourt
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0199837d2c
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Merging...
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2015-04-21 17:51:30 +02:00 |
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Thomas Applencourt
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2090015c61
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Merge pull request #10 from TApplencourt/master
Merge with master
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2015-04-21 18:00:32 +02:00 |
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Thomas Applencourt
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cda3a5ee9c
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Working !
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2015-04-21 17:43:03 +02:00 |
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Thomas Applencourt
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fbab2d613e
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New version of int.f90 for big alpha but not to much
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2015-04-21 10:23:03 +02:00 |
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Thomas Applencourt
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bf997c5583
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Add all the mising file...
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2015-04-20 18:42:52 +02:00 |
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Thomas Applencourt
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8054b1e58a
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New version of int.f90 for big alpha but not to much
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2015-04-20 17:17:36 +02:00 |
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Thomas Applencourt
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3e2a3dfe0e
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Put ezfio_filanme in output_
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2015-04-20 15:41:19 +02:00 |
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Thomas Applencourt
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3b59fca0c7
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Add EZFIO.cfg in determinants
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2015-04-20 15:20:38 +02:00 |
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Thomas Applencourt
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78d42e2455
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Add ezfio_dir to optional keyword in EZFIO.cfg
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2015-04-20 09:48:38 +02:00 |
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Thomas Applencourt
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db558258b2
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Remove WILL be DELETED and change ezfio_with_default in concequance
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2015-04-20 09:11:12 +02:00 |
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030c89b957
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Solved True/true problem
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2015-04-19 16:45:31 +02:00 |
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Thomas Applencourt
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1fc1124d95
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Remove open mp and add tmp array
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2015-04-16 09:41:16 +02:00 |
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Thomas Applencourt
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b964301fd6
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Put all the same size and allocate in int.f90
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2015-04-14 16:14:58 +02:00 |
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Thomas Applencourt
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4a82305042
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Print debug for n !!
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2015-04-14 09:26:58 +02:00 |
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2b4f760e34
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Accelerated spindeterminants
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2015-04-14 02:00:58 +02:00 |
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Anthony Scemama
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38716d2e88
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Merge pull request #7 from LCPQ/master
Merge with V2
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2015-04-13 23:50:51 +02:00 |
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Thomas Applencourt
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79ee1f5a08
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Working for the LOCAL part of NaCl
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2015-04-13 18:50:37 +02:00 |
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Thomas Applencourt
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268b252e11
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Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
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2015-04-13 18:38:46 +02:00 |
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Thomas Applencourt
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25f3b2ee01
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Working for Li2 but with **WARNING** bad convergence in int_prod_bessel
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2015-04-13 15:04:27 +02:00 |
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Thomas Applencourt
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e07351c729
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Pseduo readme
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2015-04-13 13:36:01 +02:00 |
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Thomas Applencourt
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70de4546b8
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Merge pull request #8 from TApplencourt/master
Merge
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2015-04-13 13:44:22 +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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Thomas Applencourt
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e4b4871cb5
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Remove fancy_type pickled when Make veryclean is call
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2015-04-13 09:57:17 +02:00 |
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Thomas Applencourt
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92ce14a9b0
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true -> True for the convention
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2015-04-13 09:51:36 +02:00 |
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38c10bd390
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psi_svd_matrix built in parallel
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2015-04-11 13:13:44 +02:00 |
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7d7626df53
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Cleaning
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2015-04-10 19:32:35 +02:00 |
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Thomas Applencourt
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0e9f78d51d
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Merge #2
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2015-04-10 18:13:06 +02:00 |
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Thomas Applencourt
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6958490a02
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Merge
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2015-04-10 18:10:03 +02:00 |
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Thomas Applencourt
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1abca0aa68
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Trying to merge
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2015-04-10 18:05:47 +02:00 |
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47d913a9ce
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Fixed CAS-SD
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2015-04-10 17:26:07 +02:00 |
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Thomas Applencourt
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c1d69942c0
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working bug ugly pot_ao_ints
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2015-04-10 16:02:21 +02:00 |
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6ac88cf789
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Forgot file
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2015-04-10 11:06:33 +02:00 |
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44e4cbe4b3
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Forgot file
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2015-04-10 10:37:07 +02:00 |
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