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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-21 10:13:26 +02:00
Commit Graph

57 Commits

Author SHA1 Message Date
7aff1a33a9 Fixed nested parallelism in cholesky
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2024-03-20 09:20:21 +01:00
a3db8bb242 Fix ezfio save 2023-10-18 09:08:37 +02:00
ad498b073e Added use_only_lr for long-range only integrals
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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
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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
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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'
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2023-07-06 17:13:48 +02:00
0132eb87fe Symmetry in cholesky
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2023-07-05 02:53:28 +02:00
94b1ae138b Cleaning 2023-07-05 00:40:48 +02:00
0242e9c376 Changed formats E to ES
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2023-07-04 22:17:31 +02:00
9b0c270662 Block cholesky
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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
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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
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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
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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
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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
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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