Abdallah Ammar
|
2fd2fcac5d
|
svd save
|
2021-07-28 17:19:18 +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 |
|
|
|
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 |
|
|
|
8371b5318f
|
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
|
2021-02-22 16:25:16 +01:00 |
|
|
|
7039831efc
|
Added Abdallah's file
|
2021-02-22 16:25:05 +01:00 |
|
|
|
e3bc5b8c40
|
openmp in mpn
|
2021-01-04 22:37:55 +01:00 |
|
|
|
9b114f17e5
|
Frozen core in mpn
|
2021-01-04 22:14:55 +01:00 |
|
|
|
b177795477
|
MPN OK
|
2020-12-24 00:25:57 +01:00 |
|
|
|
aa7ac08615
|
Add nuclear repulsion
|
2020-12-23 02:38:34 +01:00 |
|
|
|
ac95c76665
|
Add MPN
|
2020-12-23 02:21:15 +01:00 |
|
|
|
eed703afa9
|
Added entropy
|
2020-12-23 00:29:55 +01:00 |
|
|
|
c34324368e
|
Added general MRCI
|
2020-12-15 19:02:38 +01:00 |
|
|
|
cf7601575a
|
Added CASSCF
|
2020-10-26 13:45:08 +01:00 |
|
|
|
9ee6182443
|
OpenMP in random svd
|
2020-09-30 21:20:45 +02:00 |
|
|
|
16d5b14f36
|
Added svdwf module
|
2020-09-30 20:44:53 +02:00 |
|
|
|
04c75ab70c
|
Fixed basis bug
|
2020-09-24 10:07:25 +02:00 |
|
|
|
101012938f
|
Removed H matrix elements in champ
|
2020-08-26 10:53:46 +02:00 |
|
|
|
164bf79053
|
Fixed Python3
|
2020-05-13 00:54:02 +02:00 |
|
|
|
1568f6cd20
|
Python3
|
2020-05-13 00:10:32 +02:00 |
|
|
|
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 |
|
