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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 |
|
Yann Garniron
|
806d7be98b
|
added is_connected_to
|
2015-11-19 21:20:43 +01:00 |
|
Yann Garniron
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8a67f8e7d9
|
added create_minilist_find_previous
|
2015-11-19 20:57:44 +01:00 |
|
Yann Garniron
|
cd4511e29b
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removed rogue line of code
|
2015-11-19 17:29:22 +01:00 |
|
Yann Garniron
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54ec552c14
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simple untested minilist for all perturbations
|
2015-11-19 17:18:08 +01:00 |
|
Yann Garniron
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132c74e60b
|
minilist simple pour epstein 2x2
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2015-11-19 15:06:56 +01:00 |
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40cf14a5e5
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Memory bug also in S2
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2015-11-18 00:29:52 +01:00 |
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90c24d9dac
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Memory bug also in S2
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2015-11-18 00:28:58 +01:00 |
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029547820a
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Allocatable array instead of automatic array in Davidson
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2015-11-18 00:18:18 +01:00 |
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74bb562f40
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Memory bug in Davidson corrected
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2015-11-17 23:57:55 +01:00 |
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4679023df9
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Added Davidson threshold in EZFIO
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2015-11-17 00:16:15 +01:00 |
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62a8253244
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Introduced Schwartz screening in map_get
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2015-11-16 22:08:36 +01:00 |
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6a640567e8
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Davidson optimization
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2015-11-13 17:36:29 +01:00 |
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b7e20b3493
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Corrected mysterious openmp bug
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2015-11-13 13:38:42 +01:00 |
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66e1ef316d
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Barrier is not implicit after OMP_SINGLE
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2015-11-13 13:22:25 +01:00 |
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e033596481
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Corrected Hartree-Fock MOs when not converged
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2015-11-13 10:51:03 +01:00 |
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bc0d6624ac
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If associated
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2015-11-12 01:12:24 +01:00 |
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1e15823494
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Added guess_lowest_state
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2015-11-12 01:08:04 +01:00 |
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garniron
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150b0f3a13
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Merge pull request #2 from LCPQ/master
merge with LCPQ
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2015-11-09 10:49:43 +01:00 |
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Yann Garniron
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8f7487dee5
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updated H_u_0 to match the method used in H_u_0_mrcc
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2015-11-09 10:16:13 +01:00 |
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696dcafed8
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Update readme
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2015-11-08 21:02:55 +01:00 |
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ca780fa6bd
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Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
ocaml/.gitignore
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
|
2015-11-07 01:38:20 +01:00 |
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2d3ba8003b
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Accelerated CIPSI reducing buffers in generate_h_apply
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2015-11-07 01:21:54 +01:00 |
|
Yann Garniron
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238a5d6dd6
|
removed some unused functions
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2015-11-04 16:24:12 +01:00 |
|
Yann Garniron
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c3bbbd60de
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corrected bug in H_u_0_mrcc and get_s2_u0
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2015-11-04 11:37:13 +01:00 |
|
Yann Garniron
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4eed037ecf
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corrected parallelism bug
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2015-11-02 20:56:02 +01:00 |
|
Yann Garniron
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67836776e1
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optimized H_u_0_mrcc and get_s2_u0 - some unused functions commented out
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2015-11-01 08:57:01 +01:00 |
|
Yann Garniron
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3eec2f5683
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det_connections removed - some useless functions commented out
|
2015-10-31 18:42:46 +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 |
|
Yann Garniron
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48c91aeda7
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Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
plugins/MRCC_Utils/README.rst
plugins/MRCC_Utils/mrcc_dress.irp.f
src/Determinants/README.rst
src/Determinants/davidson.irp.f
|
2015-10-26 08:31:44 +01:00 |
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Yann Garniron
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cad30f56f9
|
connected_to_ref
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2015-10-25 21:23:12 +01:00 |
|
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 |
|
Yann Garniron
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0232df92af
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Merging and update doc
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2015-10-23 10:00:24 +02:00 |
|
Yann Garniron
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acaa0c7636
|
Merging
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2015-10-23 09:51:43 +02:00 |
|
Yann Garniron
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47cc54f668
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filter_connected_davidson sans proxy
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2015-10-22 11:24:04 +02:00 |
|
Yann Garniron
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9186be8c56
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tri alpha/beta simple pour filter_connected_davidson
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2015-10-22 11:10:20 +02:00 |
|
Yann Garniron
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b6000270ca
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tri alpha/beta simple pour filter_connected_davidson
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2015-10-21 15:50:15 +02:00 |
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5470e05913
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Added target_pt2_qmc
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2015-10-19 17:28:08 +02:00 |
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adbfd7c90e
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bit_kind
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2015-10-17 16:19:50 +02:00 |
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5409607372
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Accelerated pseudopotentials
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2015-10-17 02:19:36 +02:00 |
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e28de8a15e
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Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
ocaml/.gitignore
plugins/CAS_SD/README.rst
plugins/Full_CI/README.rst
plugins/MRCC_Utils/README.rst
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
|
2015-10-16 13:55:32 +02:00 |
|
Yann Garniron
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bbbc72341a
|
minilist primitive/tri par alpha en cours
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2015-10-16 13:06:19 +02:00 |
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dc3cfb9dbd
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English
|
2015-10-06 15:33:11 +02:00 |
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8b8946f1e3
|
OpenMP reduction bug for large systems solved
|
2015-09-22 13:05:42 +02:00 |
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6476d432be
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Added EZFIO.cfg for CISD
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2015-09-22 09:47:07 +02:00 |
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3ca25bc422
|
Merge branch 'master' of lpqlx139:quantum_package
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2015-09-22 09:36:41 +02:00 |
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914e88e366
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Cleaned gitignore
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2015-09-22 09:36:31 +02:00 |
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ff2a0330d7
|
Compiles now
|
2015-09-19 01:53:23 +02:00 |
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979aa6a793
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Bug in get_excitation_degree_vector
|
2015-09-19 01:37:44 +02:00 |
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f52e877f7c
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CISD save energy
|
2015-09-11 15:30:44 +02:00 |
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a55b3cb651
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Merged with Manu MRCC
|
2015-09-08 16:37:46 +02:00 |
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b7fd9bb101
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threshold in mo_pseudo_grid for QMC
|
2015-07-31 18:53:43 +02:00 |
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24faf493f3
|
Changed psi_svd into psi_bilinear
|
2015-07-30 16:05:28 +02:00 |
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e23dba89ba
|
Accelerated MRCC
|
2015-07-29 18:27:07 +02:00 |
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f06d8dc257
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Accelerated get_excitation_degree_vector
|
2015-07-29 16:08:28 +02:00 |
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7ef8ee171d
|
Accelerated get_excitation_degree_vector
|
2015-07-29 15:35:01 +02:00 |
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ed7d11bf04
|
Fixed Davdison broken in previous commit
|
2015-07-28 19:00:26 +02:00 |
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01699dd0c1
|
i_H_j_phase_out missing in previous commit
|
2015-07-28 18:57:43 +02:00 |
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8671e53615
|
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
|
1c35435ea6
|
Fixing doc in double
|
2015-07-28 17:18:45 +02:00 |
|
Thomas Applencourt
|
97c0dcf40b
|
Fix qp_install_module
|
2015-07-28 17:02:00 +02:00 |
|
|
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7e1dc45418
|
Minor changes
|
2015-07-28 16:58:41 +02:00 |
|
Thomas Applencourt
|
b97e337f4b
|
Refortorisation of update_readme
|
2015-07-28 16:45:45 +02:00 |
|
Manu
|
608f1fd302
|
MRCC_Utils_new seems to work, but not sure
|
2015-07-28 16:41:02 +02:00 |
|
|
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c6e67d0df7
|
Merge OK
|
2015-07-24 11:48:56 +02:00 |
|
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95cf564898
|
Lowercase in ocaml
|
2015-07-24 11:23:54 +02:00 |
|
Manu
|
3e3c0567e1
|
MRCC is ok with selected excitation operators
|
2015-07-20 14:19:11 +02:00 |
|
Manu
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a08101a3b7
|
Pull ok
|
2015-07-15 14:04:56 +02:00 |
|
Manu
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0b3f0e4af6
|
Trying to pull
|
2015-07-15 14:02:13 +02:00 |
|
Manu
|
69250d7a2e
|
Minor modiffs
|
2015-07-15 14:01:06 +02:00 |
|
|
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b6d8531583
|
Accelerated S^2
|
2015-07-14 01:06:28 +02:00 |
|
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05124ab5d4
|
Cleaned MRCC in MRCC_Utils
|
2015-07-13 18:00:38 +02:00 |
|
|
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58ada7058f
|
Sort gitignore to avoid stupid conflicts
|
2015-07-04 00:11:06 +02:00 |
|
|
|
01418be1c7
|
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
|
2015-07-03 23:56:32 +02:00 |
|
Manu
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12e81de1c7
|
MRCC converges with tiny matrixes
|
2015-07-03 19:19:44 +02:00 |
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|
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0aff5aa468
|
Pseudo-Corrected NaN in pseudo-potentials
|
2015-07-03 15:42:12 +02:00 |
|
Thomas Applencourt
|
f93eeac8e2
|
Realy fix #84
|
2015-07-03 12:35:24 +02:00 |
|
Thomas Applencourt
|
e91c676dd6
|
Merge pull request #24 from LCPQ/master
Merge with eginer
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2015-07-03 12:24:01 +02:00 |
|
Thomas Applencourt
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3d37e2895d
|
Merge pull request #90 from eginer/master
mrcc (var) is ok
|
2015-07-03 12:14:53 +02:00 |
|
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 |
|
Thomas Applencourt
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a67fd36524
|
Add Casino module
|
2015-07-02 09:55:41 +02:00 |
|
Manu
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39db434f63
|
MRCC(PT2) converges
|
2015-07-02 00:45:36 +02:00 |
|
Thomas Applencourt
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22c5bea198
|
Fix cleaning module bug
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2015-06-30 10:10:38 +02:00 |
|
Emmanuel Giner
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b2617ea7fd
|
Merge pull request #1 from LCPQ/master
Update before merge
|
2015-06-29 11:19:39 +02:00 |
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Manu
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ee81a80368
|
Beginning the merge with qp old
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2015-06-29 10:35:29 +02:00 |
|
Thomas Applencourt
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39aca82195
|
Modify gitignore
|
2015-06-25 16:52:08 +02:00 |
|
Thomas Applencourt
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ff8746c269
|
Fix bug with 2 provider for mo_label
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2015-06-25 10:20:36 +02:00 |
|
Thomas Applencourt
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17526b3d53
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Fix tag in readme
|
2015-06-24 12:25:19 +02:00 |
|
Thomas Applencourt
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4205e42820
|
Fix maj tree
|
2015-06-24 10:51:49 +02:00 |
|
Thomas Applencourt
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ac37c2dab8
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Workaround for IRP bug
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2015-06-24 09:02:22 +02:00 |
|
Thomas Applencourt
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45054db18e
|
Remove ezfio_config
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2015-06-23 14:07:03 +02:00 |
|
Thomas Applencourt
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93eafd009d
|
Update the EZFIO.cfg with the new keyword
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2015-06-18 15:04:44 +02:00 |
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Thomas Applencourt
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c63f2117cf
|
We can ninja in a module now
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2015-06-10 15:46:04 +02:00 |
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|
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0a72c3af4c
|
Minor changes
|
2015-06-09 11:15:56 +02:00 |
|
Thomas Applencourt
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58b683ea81
|
Fix import
|
2015-06-04 17:37:43 +02:00 |
|
Thomas Applencourt
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2ecacdd18e
|
Realy fix the readme... Maybe to mush
|
2015-06-04 12:15:54 +02:00 |
|
Thomas Applencourt
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81ca7f2545
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Remove ASSUMPTIONS.rst. Put it direcly in README.rst
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2015-06-04 11:17:01 +02:00 |
|
Thomas Applencourt
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be114d1d88
|
BYE BYE MAKEFILE ninja !
|
2015-06-03 17:52:41 +02:00 |
|
Thomas Applencourt
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c63cbab3ee
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Fix include
|
2015-06-03 15:32:43 +02:00 |
|
Thomas Applencourt
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e99034d3f9
|
Try to merge...
|
2015-06-03 14:03:11 +02:00 |
|
Thomas Applencourt
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515020863c
|
Add missing tree
|
2015-06-03 13:52:38 +02:00 |
|
Thomas Applencourt
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8bf723dcfc
|
Mega cleaning.
|
2015-06-02 18:17:59 +02:00 |
|
Thomas Applencourt
|
5f0883c05c
|
Fix cache_compile.py and ninja make all the binary
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2015-05-28 12:03:14 +02:00 |
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|
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0267780a19
|
Compiles with IRPF90/ninja
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2015-05-28 01:22:02 +02:00 |
|
Thomas Applencourt
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ba49beff36
|
Remove makefile.depend dependancy !
|
2015-05-27 11:02:13 +02:00 |
|
Thomas Applencourt
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af1acde61f
|
Add Update_readme to ninja
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2015-05-26 17:43:43 +02:00 |
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e50e967018
|
Added Davidson in MRCC
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2015-05-21 10:15:13 +02:00 |
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7c0fd00c1f
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Added module DensityFit
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2015-05-13 22:53:26 +02:00 |
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Thomas Applencourt
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4ce217a354
|
n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance
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2015-05-12 15:14:54 +02:00 |
|
Thomas Applencourt
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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 |
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|
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0a1ba724aa
|
Fixed bugs
|
2015-05-06 18:26:36 +02:00 |
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8ee7b87954
|
Removed print
|
2015-05-06 17:02:59 +02:00 |
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d6ec67e840
|
Fixed Full CAS-SD
|
2015-05-06 17:01:45 +02:00 |
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bfddb4f9d9
|
Added EZFIO.cfg and s2_eig test in diag
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2015-05-06 15:05:08 +02:00 |
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3b30e4fa4a
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Fixed PATH error
|
2015-05-04 19:44:09 +02:00 |
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ac285a09d9
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2015-05-04 19:24:25 +02:00 |
|
Thomas Applencourt
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1a9ced8f25
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Merge with ao_normalized_ordered_....
|
2015-05-04 19:05:28 +02:00 |
|
Thomas Applencourt
|
acb6b7b16a
|
Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES
|
2015-04-30 18:56:04 +02:00 |
|
Thomas Applencourt
|
bf997c5583
|
Add all the mising file...
|
2015-04-20 18:42:52 +02:00 |
|
Thomas Applencourt
|
3b59fca0c7
|
Add EZFIO.cfg in determinants
|
2015-04-20 15:20:38 +02:00 |
|
