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7847ccc674
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GPU acceleration
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2023-07-16 13:48:58 +02:00 |
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5c1d3987a3
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GPU acceleration
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2023-07-16 13:47:44 +02:00 |
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8abf589c90
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Working
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2023-07-16 13:16:11 +02:00 |
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358002d70f
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Working
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2023-07-16 11:42:42 +02:00 |
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a9ee23aba4
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C version OK
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2023-07-16 09:54:58 +02:00 |
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a264f8bb6f
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2023-05-31 11:02:17 +02:00 |
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1c8b82cdff
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Fix normalization factor in trexio
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2023-05-31 11:01:37 +02:00 |
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531cabe735
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Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
Conflicts:
devel/dmc_dress/dressing_vector.irp.f
devel/trexio/uninstall
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2023-05-24 15:24:48 +02:00 |
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8efcf7a649
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Rewrote qmc_e_curve
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2023-05-24 15:23:39 +02:00 |
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8859303008
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Fixed qmcchem plugin
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2023-05-19 13:35:42 +02:00 |
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ad2b6b97c6
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Removed TREXIO plugin: introduced in QP.
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2023-05-16 15:43:23 +02:00 |
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6f04cc0eb0
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Allow no basis set
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2023-05-10 14:44:30 +02:00 |
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192f4c6913
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Fixed one-two electron
|
2023-05-04 17:49:41 +02:00 |
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e71d81aaef
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Fixed dimensions in cholesky
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2023-05-04 16:37:00 +02:00 |
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5fd6574601
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Cholesky MOs in TREXIO
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2023-05-04 15:54:46 +02:00 |
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77600429a3
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2023-05-04 14:32:04 +02:00 |
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400ec36d26
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Added cholesky vectors in export
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2023-05-04 14:31:49 +02:00 |
|
Anthony Scemama
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fcbb5122f2
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Merge branch 'master' into 'master'
# Conflicts:
# devel/dmc_dress/EZFIO.cfg
# devel/dmc_dress/dressing_vector.irp.f
# devel/qmcchem/save_for_qmcchem.irp.f
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2023-05-03 11:13:42 +00:00 |
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cfbae398c7
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TREXIO
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2023-04-24 01:42:04 +02:00 |
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ddc3f28a67
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Fixed set_ao_basis_ao_prim_num_max
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2023-04-03 15:53:19 +02:00 |
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533026d3cb
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2023-03-09 10:52:12 +01:00 |
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b72ea96670
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Added export_trexio routine
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2023-03-09 10:50:44 +01:00 |
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c52dcd8846
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Removed debug in trexio
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2022-12-31 12:48:26 +01:00 |
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54aaaad227
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Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
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2022-12-07 10:17:19 +01:00 |
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2d20035e02
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Update read integrals
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2022-12-07 09:53:26 +01:00 |
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d8b80f4b55
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Fix trexio->QP converter
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2022-12-05 17:47:27 +01:00 |
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ec1a0e8af4
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Removed LIB
|
2022-11-30 17:38:02 +01:00 |
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c379376737
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Commented MO energies
|
2022-11-30 17:36:02 +01:00 |
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aa745a2b57
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Removed trexio_f.f90
|
2022-11-30 17:34:32 +01:00 |
|
AbdAmmar
|
29803d77ae
|
save_for_qmcchem ok
|
2022-10-04 14:25:43 +02:00 |
|
AbdAmmar
|
7cf48160e6
|
dressing multi states
|
2022-09-07 14:55:34 +02:00 |
|
Abdallah Ammar
|
5905fc563c
|
dmc SVD param
|
2022-08-01 12:06:37 +02:00 |
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61da8b1880
|
Fixed uninstall
|
2022-07-01 11:22:46 +02:00 |
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beb5150885
|
Update trexio_f.f90
|
2022-06-28 10:07:04 +02:00 |
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cf60101851
|
Update trexio files
|
2022-06-17 19:04:09 +02:00 |
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e1da425522
|
Added install/uninstall scripts
|
2022-06-17 16:17:47 +02:00 |
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9e9caf4037
|
Fix TREXIO
|
2022-05-25 15:24:19 +02:00 |
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50d842bfa7
|
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2022-05-25 14:59:33 +02:00 |
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bb3b69e62b
|
Minor changes
|
2022-05-25 14:58:35 +02:00 |
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63f93db584
|
Improve trexio module
|
2022-05-05 13:26:51 +02:00 |
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9745795b3d
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Import WF from TREXIO
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2022-04-27 16:06:56 +02:00 |
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fcce80d899
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Export determinants in TREXIO
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2022-04-27 15:16:08 +02:00 |
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04f6220317
|
Update trexio module
|
2022-04-11 23:05:24 +02:00 |
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d8a7caf967
|
Fixed #1
|
2022-04-11 23:03:50 +02:00 |
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cf7e20ff0b
|
Initial tests
|
2022-03-11 15:49:43 +01:00 |
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c77ac2598f
|
Dressing with HTC
|
2022-02-04 12:07:03 +01:00 |
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44ef244fc0
|
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2022-01-10 13:19:25 +01:00 |
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a11bbf629d
|
Fix pseudos
|
2022-01-10 13:19:22 +01:00 |
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ae30d07000
|
Fix bug with trexio hdf5
|
2022-01-10 10:42:35 +01:00 |
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5761cc4e30
|
Fixed pseudos in trexio
|
2022-01-03 10:26:55 +01:00 |
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d9237ab271
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Fix ECP part
|
2022-01-03 02:10:16 +01:00 |
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e789983821
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Import trexio
|
2022-01-03 01:20:16 +01:00 |
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f87df2b4e9
|
Import trexio
|
2021-12-30 14:42:50 +01:00 |
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a3d0f2f921
|
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2021-12-17 19:28:48 +01:00 |
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ee3c6e080c
|
Modernization
|
2021-12-17 19:28:01 +01:00 |
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e485e512f7
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Update trexio plugin
|
2021-12-10 18:42:49 +01:00 |
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dbc66c0c55
|
Storing ERI
|
2021-12-08 11:09:54 +01:00 |
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427f0569a6
|
Update for TREXIOv2
|
2021-12-07 19:30:23 +01:00 |
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8eef226634
|
Det-CSF conversion
|
2021-12-03 14:48:52 +01:00 |
|
Abdallah Ammar
|
7b442c5341
|
svdwf with tc
|
2021-11-02 16:18:07 +01:00 |
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8094f81c72
|
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
|
2021-10-12 16:00:32 +02:00 |
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be17a1cc0d
|
Fix trexio
|
2021-10-12 16:00:27 +02:00 |
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7caaa775f3
|
Minor changes
|
2021-09-07 18:46:34 +02:00 |
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|
568252c506
|
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
|
2021-08-24 15:14:46 +02:00 |
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|
b7fcc7f9c3
|
Fixed normalization in trexio
|
2021-08-24 15:14:29 +02:00 |
|
Abdallah Ammar
|
43393ddc97
|
dress SVD
|
2021-07-31 14:26:26 +02:00 |
|
Abdallah Ammar
|
7a031b3356
|
post QMC py
|
2021-07-31 14:07:03 +02:00 |
|
Abdallah Ammar
|
46aadac71c
|
Merge branch 'master' into 'master'
# Conflicts:
# devel/svdwf/Evar_TruncSVD.irp.f
|
2021-07-31 09:07:58 +00:00 |
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e153c88f62
|
Add dress.py
|
2021-07-31 03:19:16 +02:00 |
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|
ef9028dcd7
|
diag saves wf
|
2021-07-31 03:18:28 +02:00 |
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|
6d5ec01e01
|
dmc_dress OK
|
2021-07-31 02:54:38 +02:00 |
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|
47b41fd82d
|
Dressing OK
|
2021-07-31 01:17:07 +02:00 |
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|
e9bd3ee096
|
Fixed dressing
|
2021-07-30 00:57:03 +02:00 |
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2eee95ba68
|
Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
|
2021-07-28 17:24:40 +02:00 |
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|
2c8b4e230b
|
Add dmc_dress
|
2021-07-28 17:24:03 +02:00 |
|
Abdallah Ammar
|
2fd2fcac5d
|
svd save
|
2021-07-28 17:19:18 +02:00 |
|
Emmanuel Giner
|
bc2ecb8b2d
|
minor modifs in casscf
|
2021-07-22 23:31:08 +02:00 |
|
Emmanuel Giner
|
14f4a79a4b
|
added new stopping criterion in CASSCF
|
2021-07-21 11:30:05 +02:00 |
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|
8875d58f03
|
Added symmetry plugin
|
2021-07-12 14:14:26 +02:00 |
|
Emmanuel Giner
|
041a8fce54
|
moved from touch to soft_touch state_following_casscf in casscf.irp.f
|
2021-07-04 17:11:43 +02:00 |
|
Emmanuel Giner
|
501cc317d6
|
added the possibility to have a gradient based convergence in casscf
|
2021-07-02 18:04:05 +02:00 |
|
Emmanuel Giner
|
08b3f247f0
|
added the possibility to diagonalize the SXmatrix with Davidson
|
2021-07-02 17:46:24 +02:00 |
|
Emmanuel Giner
|
98c3948d6a
|
changed hessian in order to better select the blocks
|
2021-07-02 16:02:33 +02:00 |
|
Emmanuel Giner
|
1edbd0b890
|
added the diagonal hessian
|
2021-07-01 18:16:23 +02:00 |
|
Emmanuel Giner
|
d5192bcbc9
|
Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
|
2021-07-01 11:41:31 +02:00 |
|
Emmanuel Giner
|
90e9d4bf7e
|
casscf works with full integral transformation
|
2021-06-30 18:31:03 +02:00 |
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|
b430721eb4
|
Estimate cost
|
2021-06-27 23:45:30 +02:00 |
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0ac591c407
|
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
|
2021-06-27 15:53:37 +02:00 |
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|
08e59877d0
|
Forgot file
|
2021-06-27 15:53:27 +02:00 |
|
|
7b0815354d
|
Fixed qmc_e_curve
|
2021-06-27 15:22:17 +02:00 |
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|
cf3b4fe449
|
Curved for Cyrus
|
2021-06-25 00:03:06 +02:00 |
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|
08a66a51b5
|
Added abproducts
|
2021-06-08 15:40:54 +02:00 |
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|
0589635dc2
|
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
|
2021-06-08 15:39:04 +02:00 |
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|
53f956e204
|
Complete FCI
|
2021-06-07 15:15:01 +02:00 |
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|
f816f9b668
|
Fix HDF5 in configure
|
2021-06-03 01:18:05 +02:00 |
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|
6333429d20
|
Reduced memory
|
2021-05-21 00:55:28 +02:00 |
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|
693b81265e
|
Hdiag
|
2021-05-21 00:19:52 +02:00 |
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|
4372cc8403
|
Added 1st version of SVD optimization
|
2021-05-20 18:33:23 +02:00 |
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|
0ea3df3502
|
Improving trexio export
|
2021-05-06 19:58:30 +02:00 |
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|
1df54bc2fe
|
Added electron group
|
2021-05-06 10:40:36 +02:00 |
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