|
|
2d3ba8003b
|
Accelerated CIPSI reducing buffers in generate_h_apply
|
2015-11-07 01:21:54 +01:00 |
|
Yann Garniron
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a6163512e1
|
optimized minilist order
|
2015-11-05 15:05:19 +01:00 |
|
Yann Garniron
|
238a5d6dd6
|
removed some unused functions
|
2015-11-04 16:24:12 +01:00 |
|
Yann Garniron
|
c3bbbd60de
|
corrected bug in H_u_0_mrcc and get_s2_u0
|
2015-11-04 11:37:13 +01:00 |
|
Yann Garniron
|
4eed037ecf
|
corrected parallelism bug
|
2015-11-02 20:56:02 +01:00 |
|
Yann Garniron
|
67836776e1
|
optimized H_u_0_mrcc and get_s2_u0 - some unused functions commented out
|
2015-11-01 08:57:01 +01:00 |
|
Yann Garniron
|
3eec2f5683
|
det_connections removed - some useless functions commented out
|
2015-10-31 18:42:46 +01:00 |
|
Yann Garniron
|
1064e7470b
|
no more connected_to_ref in mrcc_dress + cleaning
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2015-10-29 11:40:11 +01:00 |
|
Yann Garniron
|
48c91aeda7
|
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 |
|
Yann Garniron
|
cad30f56f9
|
connected_to_ref
|
2015-10-25 21:23:12 +01:00 |
|
Yann Garniron
|
d1c1ae8cb4
|
connected_to_ref
|
2015-10-23 17:10:04 +02:00 |
|
Yann Garniron
|
0232df92af
|
Merging and update doc
|
2015-10-23 10:00:24 +02:00 |
|
Yann Garniron
|
acaa0c7636
|
Merging
|
2015-10-23 09:51:43 +02:00 |
|
Yann Garniron
|
47cc54f668
|
filter_connected_davidson sans proxy
|
2015-10-22 11:24:04 +02:00 |
|
Yann Garniron
|
9186be8c56
|
tri alpha/beta simple pour filter_connected_davidson
|
2015-10-22 11:10:20 +02:00 |
|
Yann Garniron
|
b6000270ca
|
tri alpha/beta simple pour filter_connected_davidson
|
2015-10-21 15:50:15 +02:00 |
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|
|
3916394328
|
Bug corrected
|
2015-10-19 20:14:47 +02:00 |
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|
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5470e05913
|
Added target_pt2_qmc
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2015-10-19 17:28:08 +02:00 |
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|
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5409607372
|
Accelerated pseudopotentials
|
2015-10-17 02:19:36 +02:00 |
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|
|
1363b436e3
|
Accelerated pseudopotentials
|
2015-10-16 14:33:57 +02:00 |
|
|
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e28de8a15e
|
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
|
4af7cf1104
|
minilist simple pour mrcc_dress
|
2015-10-16 13:14:19 +02:00 |
|
Yann Garniron
|
bbbc72341a
|
minilist primitive/tri par alpha en cours
|
2015-10-16 13:06:19 +02:00 |
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|
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57b9f1d0c2
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2015-10-13 09:27:14 +02:00 |
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|
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dc3cfb9dbd
|
English
|
2015-10-06 15:33:11 +02:00 |
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|
|
f04e6619a5
|
Memory allocation bug in Huckel guess corrected
|
2015-09-22 13:35:42 +02:00 |
|
|
|
8b8946f1e3
|
OpenMP reduction bug for large systems solved
|
2015-09-22 13:05:42 +02:00 |
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|
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6476d432be
|
Added EZFIO.cfg for CISD
|
2015-09-22 09:47:07 +02:00 |
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3ca25bc422
|
Merge branch 'master' of lpqlx139:quantum_package
|
2015-09-22 09:36:41 +02:00 |
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914e88e366
|
Cleaned gitignore
|
2015-09-22 09:36:31 +02:00 |
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|
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c910257927
|
Tests OK again.
|
2015-09-19 02:00:26 +02:00 |
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|
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f52e877f7c
|
CISD save energy
|
2015-09-11 15:30:44 +02:00 |
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|
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a55b3cb651
|
Merged with Manu MRCC
|
2015-09-08 16:37:46 +02:00 |
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|
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2d493fe9c0
|
MRCC Manu
|
2015-09-08 15:29:05 +02:00 |
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b7fd9bb101
|
threshold in mo_pseudo_grid for QMC
|
2015-07-31 18:53:43 +02:00 |
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|
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24faf493f3
|
Changed psi_svd into psi_bilinear
|
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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e0c3507720
|
Amazing acceleration in MRCC
|
2015-07-29 17:36:51 +02:00 |
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|
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f06d8dc257
|
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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|
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c042e5af0c
|
openMP in MRCC_new and corected bug
|
2015-07-29 15:16:42 +02:00 |
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|
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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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eb0cc786ef
|
Added needed files for module
|
2015-07-28 18:49:14 +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
|
006c28f4ee
|
Fix error in doc path
|
2015-07-28 17:31:54 +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 |
|
|
|
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 |
|
|
|
e39afd6c2c
|
Corrected bug with missing README files
|
2015-07-25 00:26:00 +02:00 |
|
|
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c6e67d0df7
|
Merge OK
|
2015-07-24 11:48:56 +02:00 |
|
Manu
|
83c8b0c3f8
|
Merge branch 'master' of github.com:eginer/quantum_package
|
2015-07-20 14:39:58 +02:00 |
|
Manu
|
3e3c0567e1
|
MRCC is ok with selected excitation operators
|
2015-07-20 14:19:11 +02:00 |
|
Manu
|
3d64bcd83a
|
fixed bug in dressed_matrix
|
2015-07-20 13:35:38 +02:00 |
|
Thomas Applencourt
|
99444757b1
|
Epic merge for the doc...
|
2015-07-16 15:44:51 +02:00 |
|
Thomas Applencourt
|
e195685c4b
|
Going back to png
|
2015-07-16 14:25:20 +02:00 |
|
Thomas Applencourt
|
740c746b9c
|
Debuging travis
|
2015-07-16 10:49:25 +02:00 |
|
Thomas Applencourt
|
c7c9243c21
|
Fix README and graphiz
|
2015-07-16 10:40:57 +02:00 |
|
Emmanuel Giner
|
cd95492768
|
Merge pull request #3 from LCPQ/master
merge
|
2015-07-15 14:16:17 +02:00 |
|
Thomas Applencourt
|
447b3b3523
|
Merge pull request #95 from TApplencourt/master
New travis
|
2015-07-15 13:25:46 +02:00 |
|
Thomas Applencourt
|
b4c45f154a
|
Maj .gitignore HF
|
2015-07-15 11:21:05 +02:00 |
|
Thomas Applencourt
|
7eee7cc36d
|
Maj .gitignore HF
|
2015-07-15 11:17:00 +02:00 |
|
Thomas Applencourt
|
5bfc28b1f7
|
When uninstall module cleaning fist
|
2015-07-15 11:00:23 +02:00 |
|
|
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b6d8531583
|
Accelerated S^2
|
2015-07-14 01:06:28 +02:00 |
|
|
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4dbe5dcd5d
|
read_wf has to be true for mrcc
|
2015-07-13 18:26:34 +02:00 |
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|
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0228909819
|
Renamed mrcc in mrcc_cassd
|
2015-07-13 18:05:19 +02:00 |
|
|
|
05124ab5d4
|
Cleaned MRCC in MRCC_Utils
|
2015-07-13 18:00:38 +02:00 |
|
Thomas Applencourt
|
63055bbbce
|
Beter doc
|
2015-07-06 14:18:11 +02:00 |
|
|
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58ada7058f
|
Sort gitignore to avoid stupid conflicts
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2015-07-04 00:11:06 +02:00 |
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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
|
12e81de1c7
|
MRCC converges with tiny matrixes
|
2015-07-03 19:19:44 +02:00 |
|
Manu
|
fb1e97ce1a
|
bug in mrcc with tiny matrix for the dressing
|
2015-07-03 18:50:07 +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 |
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|
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72dbdff2c6
|
Add truncate_wf in Determinants
|
2015-07-03 14:55:09 +02:00 |
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|
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cc744730db
|
Cleaned MRCC
|
2015-07-03 14:42:55 +02:00 |
|
Thomas Applencourt
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028b56d040
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Remove Ezfio_files/README.rst to git. Change to many time
|
2015-07-03 14:32:22 +02:00 |
|
Thomas Applencourt
|
85c6ed2d12
|
Fix doc never remake
|
2015-07-03 13:37:10 +02:00 |
|
Thomas Applencourt
|
adc82bb35e
|
Maj the doc for loc_cele
|
2015-07-03 12:40:48 +02:00 |
|
Thomas Applencourt
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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 |
|
Manu
|
517c1a14ac
|
MRCC(Var) converges
|
2015-07-03 11:49:07 +02:00 |
|
Thomas Applencourt
|
c1d57e354f
|
Rename in ddci
|
2015-07-03 11:03:12 +02:00 |
|
Thomas Applencourt
|
ef82cdf124
|
Remove 100 ligne, now generated by AO_Basis/EZFIO.cfg
|
2015-07-03 10:35:17 +02:00 |
|
Thomas Applencourt
|
a94d3e0e95
|
AO provider
|
2015-07-02 16:52:34 +02:00 |
|
Thomas Applencourt
|
a67fd36524
|
Add Casino module
|
2015-07-02 09:55:41 +02:00 |
|
Manu
|
39db434f63
|
MRCC(PT2) converges
|
2015-07-02 00:45:36 +02:00 |
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|
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66e7409980
|
QP_ROOT substitution in configure
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2015-07-01 19:29:08 +02:00 |
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|
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fb8d11feac
|
Merge branch 'master' of github.com:scemama/quantum_package
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2015-07-01 19:16:55 +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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|
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b3996d7b4d
|
Minor changes
|
2015-06-30 10:46:50 +02:00 |
|
Thomas Applencourt
|
22c5bea198
|
Fix cleaning module bug
|
2015-06-30 10:10:38 +02:00 |
|
Manu
|
65466718b0
|
Fixed bug in NEEDED_... Molden
|
2015-06-29 11:45:54 +02:00 |
|
Emmanuel Giner
|
b2617ea7fd
|
Merge pull request #1 from LCPQ/master
Update before merge
|
2015-06-29 11:19:39 +02:00 |
|
Manu
|
e89191d815
|
pouet
|
2015-06-29 11:15:47 +02:00 |
|
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
|
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
|
8accde8b19
|
Cleaning module_handler
|
2015-06-23 18:43:56 +02:00 |
|
|
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01aeaffaf1
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
scripts/compilation/qp_create_ninja.py
|
2015-06-22 09:43:48 +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
|
dbbe9da571
|
First travis module
|
2015-06-17 19:00:31 +02:00 |
|
Thomas Applencourt
|
6a91e63cf3
|
Move into plugins
|
2015-06-17 18:23:56 +02:00 |
|
