|
|
a3db8bb242
|
Fix ezfio save
|
2023-10-18 09:08:37 +02:00 |
|
|
|
ad498b073e
|
Added use_only_lr for long-range only integrals
continuous-integration/drone/push Build is failing
|
2023-10-16 16:29:28 +02:00 |
|
|
|
8b34372baa
|
Merged erf modules, and moved mu_erf into hamiltonian module
|
2023-10-16 16:18:58 +02:00 |
|
|
|
a4d7648bb0
|
Fix segfault in cholesky due to array syntax
|
2023-08-21 09:56:07 +02:00 |
|
|
|
1e390d8357
|
Reduce memory
|
2023-07-11 23:50:31 +02:00 |
|
|
|
349f956e1c
|
Super fast cholesky
|
2023-07-11 22:33:43 +02:00 |
|
|
|
9e833cc476
|
Improve memory control
|
2023-07-11 22:17:40 +02:00 |
|
|
|
8c65e01eed
|
I/O in Cholesky
continuous-integration/drone/push Build is failing
|
2023-07-11 17:31:58 +02:00 |
|
|
|
d8fa7f03b0
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-07-10 23:38:33 +02:00 |
|
|
|
b4a2e9bd76
|
Fixed cholesky for tiny thresholds
|
2023-07-10 23:32:05 +02:00 |
|
|
|
073aef70b8
|
Inlined function in integrals
|
2023-07-07 21:54:06 +02:00 |
|
|
|
4237fa888f
|
Get total memory
continuous-integration/drone/push Build is failing
|
2023-07-07 19:05:46 +02:00 |
|
|
|
905d88529f
|
Reduced memory in cholesky SCF
|
2023-07-07 17:47:51 +02:00 |
|
|
|
e35f847341
|
Enabled direct integrals in Cholesky
|
2023-07-06 17:51:59 +02:00 |
|
|
|
a2c4a74d92
|
Fixed writing MOs for large sizes'
continuous-integration/drone/push Build is failing
|
2023-07-06 17:13:48 +02:00 |
|
|
|
0132eb87fe
|
Symmetry in cholesky
continuous-integration/drone/push Build is failing
|
2023-07-05 02:53:28 +02:00 |
|
|
|
94b1ae138b
|
Cleaning
|
2023-07-05 00:40:48 +02:00 |
|
|
|
0242e9c376
|
Changed formats E to ES
continuous-integration/drone/push Build is failing
|
2023-07-04 22:17:31 +02:00 |
|
|
|
9b0c270662
|
Block cholesky
continuous-integration/drone/push Build is failing
|
2023-07-04 10:46:05 +02:00 |
|
|
|
06720f3f21
|
integer8 in cholesky
|
2023-07-04 01:22:12 +02:00 |
|
|
|
837ec89f1b
|
Accelerate Cholesky
|
2023-07-03 21:04:50 +02:00 |
|
|
|
3c7a10934f
|
Accelerated Cholesky
|
2023-07-03 19:54:00 +02:00 |
|
|
|
487e85c6ae
|
Cholesky OK
continuous-integration/drone/push Build is failing
|
2023-07-03 18:19:31 +02:00 |
|
|
|
d911f4eee8
|
Rewrote Cholesky
|
2023-07-03 17:41:34 +02:00 |
|
|
|
4d9e28438c
|
Improved I/O in CCSD
continuous-integration/drone/push Build is failing
|
2023-06-12 14:05:36 +02:00 |
|
Abdallah Ammar
|
82b2d8bd98
|
avoid long name in cosgtos
|
2023-06-02 20:48:23 +02:00 |
|
|
|
6971bf186c
|
Accelerated multiply_poly
|
2023-06-01 21:42:02 +02:00 |
|
|
|
77186e0560
|
Cleaned cosgtos
continuous-integration/drone/push Build is failing
|
2023-06-01 11:11:29 +02:00 |
|
Emmanuel Giner
|
518001ebbd
|
Merge branch 'dev-stable-tc-scf' into dev-stable
|
2023-05-31 17:49:34 +02:00 |
|
|
|
a8948d0916
|
cholesky in big_array
|
2023-05-17 16:55:29 +02:00 |
|
|
|
46cbd80b95
|
Accelerated Cholesky
|
2023-05-17 10:44:32 +02:00 |
|
|
|
5b427641a6
|
Inlined multiply_poly
|
2023-05-15 19:46:06 +02:00 |
|
AbdAmmar
|
22228b868f
|
Merge branch 'QuantumPackage:dev-stable' into dev-stable
|
2023-05-12 19:48:35 +02:00 |
|
|
|
46e3faed3c
|
allow no basis set
continuous-integration/drone/push Build was killed
|
2023-05-10 15:05:18 +02:00 |
|
|
|
0330ac6ccc
|
4idx transformation with cholesky
|
2023-05-04 15:50:40 +02:00 |
|
|
|
c80ebe27b8
|
Introducing Cholesky-decomposed SCF
continuous-integration/drone/push Build is failing
|
2023-04-28 11:39:53 +02:00 |
|
Abdallah Ammar
|
3c161384cc
|
cos x GTOs integ added
|
2023-03-04 17:49:48 +01:00 |
|
|
|
f947412a16
|
Minor changes
|
2023-02-08 16:41:35 +01:00 |
|
Emmanuel Giner
|
eaa0764f55
|
added one_e_dm_ao
|
2021-09-20 14:04:09 +02:00 |
|
|
|
8102d43aff
|
Removed internal reads in zmq
|
2021-03-31 13:36:42 +02:00 |
|
|
|
c413f07691
|
Minor changes
|
2020-12-15 23:46:19 +01:00 |
|
|
|
e838868181
|
Fixed Schwartz and added banned-excitations
|
2020-09-25 15:14:56 +02:00 |
|
|
|
329bcf805b
|
Fixed schwartz screening when integrals are read
|
2020-05-12 22:48:37 +02:00 |
|
|
|
a62456b238
|
Avoid to provide ao basis when reading integrals
|
2020-05-12 21:57:05 +02:00 |
|
|
|
08089a4dad
|
Introduced screening.irp.f
|
2020-05-12 18:48:51 +02:00 |
|
|
|
15ab29206c
|
Fixed type conversions
|
2019-12-03 00:15:01 +01:00 |
|
|
|
eb3a8a679c
|
Working on periodic
|
2019-12-02 19:25:35 +01:00 |
|
Pierre Loos
|
5e732b0f61
|
modified stuffs
|
2019-05-23 16:06:37 +02:00 |
|
Emmanuel Giner LCT
|
35cdb13bd4
|
added some stuffs for getting the bielec integrals
|
2019-05-20 08:54:39 +02:00 |
|
Emmanuel Giner LCT
|
a7c1a04840
|
added get integral ao with two index only
|
2019-05-16 12:18:43 +02:00 |
|
