|
|
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 |
|
|
|
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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|
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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 |
|
|
|
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 |
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|
|
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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|
|
e326b4bb5e
|
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
|
2021-05-05 18:18:30 +02:00 |
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|
|
e6b198990a
|
Coord
|
2021-05-05 18:17:56 +02:00 |
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|
|
5fcb287955
|
Start writing trexio file
|
2021-05-05 17:15:14 +02:00 |
|
|
|
318cd87976
|
Tab
|
2021-05-03 15:21:05 +02:00 |
|
Abdallah AMMAR
|
cb34b1abd6
|
evaluate the matrix < U_k V_k| H | U_l V_l> after SVD C = U sigma V
|
2021-04-14 00:45:47 +02:00 |
|
Abdallah Ammar
|
7e1d1bcc9f
|
Merge branch 'master' of gitlab.com:AbdAmmar/qp_plugins_scemama
Conflicts:
devel/svdwf/Evar_TruncSVD.irp.f
devel/svdwf/NEED
|
2021-04-08 17:16:12 +02:00 |
|
Abdallah AMMAR
|
bf4bebacb5
|
Merge /home/ammar/qp2/plugins/qp_plugins_scemama
|
2021-04-08 16:49:30 +02:00 |
|
Abdallah Ammar
|
b012a115c7
|
saved 3 fichiers
|
2021-04-08 16:42:42 +02:00 |
|
Abdallah AMMAR
|
4724e9f6f0
|
random svd
|
2021-04-08 16:31:31 +02:00 |
|
|
|
ec6c19596c
|
Bug fix in import_integrals_mo
|
2021-03-17 14:54:31 +01:00 |
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|
|
564ac4b089
|
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
|
2021-03-17 14:01:00 +01:00 |
|
|
|
0444334684
|
Bug fix
|
2021-03-17 14:00:56 +01:00 |
|
|
|
c3890acae7
|
Fixed Hmo.qp
|
2021-03-12 13:15:32 +01:00 |
|
|
|
2399a3ecaa
|
Added Hmo.qp
|
2021-03-12 13:13:49 +01:00 |
|
|
|
0f890c872d
|
add hmo.qp to import_integrals
|
2021-03-08 12:54:34 +01:00 |
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|
|
8371b5318f
|
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
|
2021-02-22 16:25:16 +01:00 |
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|
|
7039831efc
|
Added Abdallah's file
|
2021-02-22 16:25:05 +01:00 |
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|
|
e3bc5b8c40
|
openmp in mpn
|
2021-01-04 22:37:55 +01:00 |
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|
9b114f17e5
|
Frozen core in mpn
|
2021-01-04 22:14:55 +01:00 |
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|
|
b177795477
|
MPN OK
|
2020-12-24 00:25:57 +01:00 |
|
|
|
aa7ac08615
|
Add nuclear repulsion
|
2020-12-23 02:38:34 +01:00 |
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|
|
ac95c76665
|
Add MPN
|
2020-12-23 02:21:15 +01:00 |
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|
|
eed703afa9
|
Added entropy
|
2020-12-23 00:29:55 +01:00 |
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|
|
c34324368e
|
Added general MRCI
|
2020-12-15 19:02:38 +01:00 |
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|
|
cf7601575a
|
Added CASSCF
|
2020-10-26 13:45:08 +01:00 |
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|
|
9ee6182443
|
OpenMP in random svd
|
2020-09-30 21:20:45 +02:00 |
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|
|
16d5b14f36
|
Added svdwf module
|
2020-09-30 20:44:53 +02:00 |
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|
|
e0e053b72f
|
ne - en
|
2020-03-24 09:33:51 +01:00 |
|
|
|
01c8a13f1a
|
Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
|
2020-03-24 09:33:00 +01:00 |
|
|
|
68af2e6886
|
en - ne
|
2020-03-24 09:32:46 +01:00 |
|
|
|
8091a86042
|
Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
|
2020-03-24 09:11:59 +01:00 |
|
|
|
70336a8e2d
|
Unique integrals
|
2020-03-24 09:11:56 +01:00 |
|
|
|
39d5c4276e
|
Renaming
|
2020-03-24 09:10:27 +01:00 |
|
|
|
5e6654cb9a
|
Export
|
2020-03-23 17:38:41 +01:00 |
|
|
|
aacc3057c8
|
Added export_integrals
|
2020-03-23 17:34:43 +01:00 |
|
|
|
8b93b4b1f8
|
map_unique
|
2020-03-10 09:46:49 +01:00 |
|
|
|
4a9ced7303
|
Added bounds check
|
2020-03-10 09:44:59 +01:00 |
|
|
|
4ddec11676
|
Fixing import_integrals_mo
|
2020-03-04 16:17:22 +01:00 |
|
|
|
4cea5b32c9
|
Renaming
|
2020-03-04 14:45:07 +01:00 |
|
|
|
2f82733825
|
Documentation and import MO integrals
|
2020-03-04 14:43:22 +01:00 |
|
|
|
80a3ecdda0
|
Added class.irp.f
|
2019-10-01 13:02:52 +02:00 |
|
|
|
409ad536e0
|
Optimized curly_W and Fock
|
2019-09-23 20:03:13 +02:00 |
|
|
|
dc915d31d7
|
Optimized r1_cc
|
2019-09-23 18:48:48 +02:00 |
|
|
|
444ea0206b
|
Dgemmized CC
|
2019-09-23 17:47:55 +02:00 |
|
|
|
e39a069fd5
|
Using dgemm in r2_cc
|
2019-09-19 16:19:11 +02:00 |
|
|
|
b6c41bb9d0
|
Optimizing r2_cc
|
2019-09-18 00:52:53 +02:00 |
|
|
|
1a10877cdd
|
Optimizing r2_cc
|
2019-09-17 23:25:40 +02:00 |
|
|
|
1fa7c93458
|
Cleaning
|
2019-09-14 15:07:26 +02:00 |
|
|
|
34c08ae5a6
|
Removed r1 and r2
|
2019-09-14 15:01:09 +02:00 |
|
|
|
8b131877c4
|
Curly Fock
|
2019-09-14 14:42:46 +02:00 |
|
|
|
3e6b874f9e
|
Removed tau
|
2019-09-14 14:32:41 +02:00 |
|
|
|
10ae28d78d
|
Removed taus
|
2019-09-14 14:28:30 +02:00 |
|
|
|
56c3466c42
|
Removed t1, t2
|
2019-09-14 14:25:53 +02:00 |
|
|
|
a6e87526b1
|
Removed nO nV
|
2019-09-14 14:15:25 +02:00 |
|
|
|
170f59c9cd
|
Swap loop indices in CC
|
2019-09-13 21:30:17 +02:00 |
|
|
|
baa350efb1
|
General CCSD
|
2019-09-11 17:09:30 +02:00 |
|
|
|
217a828b15
|
Single-ref amplitudes OK
|
2019-09-10 17:09:01 +02:00 |
|
|
|
c4b7fda051
|
Created amplitudes module
|
2019-09-10 16:35:14 +02:00 |
|
|
|
6778974ae5
|
Guess amplitudes OK
|
2019-09-10 13:35:20 +02:00 |
|
|
|
aee13ced42
|
Working on CC
|
2019-09-09 17:48:01 +02:00 |
|
|
|
c69525722a
|
fork CC from mveril and pfloos
|
2019-09-09 16:51:15 +02:00 |
|
|
|
dd65b2677b
|
CASSDTQ
|
2019-08-25 12:21:05 +02:00 |
|
|
|
67e2818ee2
|
Added QMCChem module
|
2019-07-23 15:12:25 +02:00 |
|
|
|
5e60f68b89
|
Plugin for reading AO integrals
|
2019-07-23 14:45:31 +02:00 |
|
|
|
2906771a3d
|
Obsolete variance plugin
|
2019-06-17 19:22:29 +02:00 |
|
|
|
604b88e2da
|
Compute the H elements for QMC
|
2019-06-17 19:20:38 +02:00 |
|
|
|
5978792a58
|
Add rpt2 matching
|
2019-06-04 10:44:03 +02:00 |
|
|
|
569faa4e23
|
Updated variance for stopping
|
2019-05-27 17:54:29 +02:00 |
|
|
|
39250742fd
|
Added 2RDM plugin
|
2019-05-15 09:43:03 +02:00 |
|
|
|
0d8250e686
|
Added truncate_wf
|
2019-04-25 13:58:35 +02:00 |
|
|
|
f02e90120a
|
Add variance
|
2019-04-08 10:13:10 +02:00 |
|
|
|
e0b4a1f42f
|
champ module
|
2019-01-23 17:42:42 +01:00 |
|
