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985090e885
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Static array sizes in integrals
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2015-11-25 10:18:34 +01:00 |
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afbdda0dab
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README
|
2015-11-25 03:05:49 +01:00 |
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1254176e90
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Prefetching in map_integrals
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2015-11-25 03:02:19 +01:00 |
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bef37a721c
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Filter_connected accelerated
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2015-11-25 02:01:40 +01:00 |
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d05c851ba6
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cleaning
|
2015-11-25 01:08:31 +01:00 |
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3d7687e3c3
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Accelerated diagonal element calculations in PT2
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2015-11-24 17:01:09 +01:00 |
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6cf3dcca0b
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Extended template for pt2
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2015-11-24 11:40:49 +01:00 |
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17b45ba194
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Accelerated bitstring_to_list_ab
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2015-11-21 00:32:58 +01:00 |
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a3e12f3d33
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Accelerated filter_connected_i_H_psi0 for large N_int
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2015-11-20 22:43:34 +01:00 |
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5d253ea84b
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Accelerated diag_h_mat_elem
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2015-11-20 22:11:22 +01:00 |
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007e234997
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bitstring_to_list_ab
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2015-11-20 19:51:56 +01:00 |
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26d02019ed
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Added MP2 wave function
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2015-11-20 13:03:15 +01:00 |
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ecbaf5bd39
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Changed i_H_psi to i_H_psi_minilist when minilist is used
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2015-11-20 09:26:45 +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 |
|
Yann Garniron
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806d7be98b
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added is_connected_to
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2015-11-19 21:20:43 +01:00 |
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Yann Garniron
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8a67f8e7d9
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added create_minilist_find_previous
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2015-11-19 20:57:44 +01:00 |
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Yann Garniron
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cd4511e29b
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removed rogue line of code
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2015-11-19 17:29:22 +01:00 |
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Yann Garniron
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54ec552c14
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simple untested minilist for all perturbations
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2015-11-19 17:18:08 +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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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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d56c9dcb0f
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Option to add automatically dummy basis functions
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2015-11-17 22:25:26 +01:00 |
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635ff3dc02
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Print correctly % in pseudo
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2015-11-17 12:20:50 +01:00 |
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8af721f452
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Acelerated pseudo integrals
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2015-11-17 12:13:33 +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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b3d0c06209
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Added integrals access benchmark
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2015-11-17 00:16:00 +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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1e336aeca1
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Added Schwartz in AOs
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2015-11-16 20:13:06 +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
|
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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60a13efccd
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Shells in README
|
2015-11-08 21:37:50 +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
|
2015-11-07 01:21:54 +01:00 |
|
Yann Garniron
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238a5d6dd6
|
removed some unused functions
|
2015-11-04 16:24:12 +01:00 |
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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
|
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
|
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 |
|
Yann Garniron
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1064e7470b
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no more connected_to_ref in mrcc_dress + cleaning
|
2015-10-29 11:40:11 +01:00 |
|
Yann Garniron
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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
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cad30f56f9
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connected_to_ref
|
2015-10-25 21:23:12 +01:00 |
|
Yann Garniron
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d1c1ae8cb4
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connected_to_ref
|
2015-10-23 17:10:04 +02:00 |
|
Yann Garniron
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0232df92af
|
Merging and update doc
|
2015-10-23 10:00:24 +02:00 |
|
Yann Garniron
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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
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2015-10-22 11:10:20 +02:00 |
|
Yann Garniron
|
b6000270ca
|
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
|
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
|
2015-10-17 16:19:50 +02:00 |
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e01ac55470
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Bug in pseudo
|
2015-10-17 15:01:15 +02:00 |
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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
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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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57b9f1d0c2
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Merge branch 'master' of github.com:scemama/quantum_package
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2015-10-13 09:27:14 +02:00 |
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dc3cfb9dbd
|
English
|
2015-10-06 15:33:11 +02:00 |
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21f18406b7
|
Integrals goind from Write to Read
|
2015-09-22 13:42:23 +02:00 |
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f04e6619a5
|
Memory allocation bug in Huckel guess corrected
|
2015-09-22 13:35:42 +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
|
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
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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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13ce974ee4
|
Corrected bug to read/write ao integrals
|
2015-09-19 15:05:28 +02:00 |
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c910257927
|
Tests OK again.
|
2015-09-19 02:00:26 +02:00 |
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ff2a0330d7
|
Compiles now
|
2015-09-19 01:53:23 +02:00 |
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|
979aa6a793
|
Bug in get_excitation_degree_vector
|
2015-09-19 01:37:44 +02:00 |
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|
f52e877f7c
|
CISD save energy
|
2015-09-11 15:30:44 +02:00 |
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a55b3cb651
|
Merged with Manu MRCC
|
2015-09-08 16:37:46 +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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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
|
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 |
|
|
|
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
|
83c8b0c3f8
|
Merge branch 'master' of github.com:eginer/quantum_package
|
2015-07-20 14:39:58 +02:00 |
|
Manu
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3e3c0567e1
|
MRCC is ok with selected excitation operators
|
2015-07-20 14:19:11 +02:00 |
|
Thomas Applencourt
|
582c608b3e
|
REMOVE EZFIO_FILE/REAMD.rst
|
2015-07-16 15:50:26 +02:00 |
|
Thomas Applencourt
|
99444757b1
|
Epic merge for the doc...
|
2015-07-16 15:44:51 +02:00 |
|
Thomas Applencourt
|
ec9bb7fad8
|
Remove README.rst in Ezfio_file
|
2015-07-16 15:22:29 +02:00 |
|
Thomas Applencourt
|
d067773d3a
|
Fix coherency
|
2015-07-16 15:20:31 +02:00 |
|
Thomas Applencourt
|
e195685c4b
|
Going back to png
|
2015-07-16 14:25:20 +02:00 |
|
Thomas Applencourt
|
aa2166bf1e
|
Beter error handler
|
2015-07-16 12:15:07 +02:00 |
|
