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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Commit Graph

85 Commits

Author SHA1 Message Date
edf3a27534 rank_max 2024-07-29 16:15:48 +02:00
eginer
31028f8979 fixed some weird dependencies in TC, introduced an AO cholesky 2e function 2024-07-16 17:44:48 +02:00
cc09f8c61a Minor changes in Cholesky 2024-07-03 14:52:20 +02:00
42746e17ef Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-06-20 17:27:24 +02:00
b6b169c1cd Updated documentation 2024-06-20 17:27:21 +02:00
4b578d9849 mmap is now shared in cholesky 2024-06-20 13:43:46 +02:00
f671c669f8 Use less memory in Cholesky 2024-06-17 18:13:45 +02:00
e876f635d6 Asyc Fortran I/O 2024-06-14 16:26:23 +02:00
d89682cb7e Improved disk access in Cholesky 2024-06-13 18:03:31 +02:00
1b8e680c59 Merge branch 'dev-stable' into cholesky 2024-06-07 16:11:20 +02:00
e55390c70c Type error in cholesky 2024-06-07 16:11:10 +02:00
f58df5e816 Added do_mo_cholesky 2024-06-07 16:09:53 +02:00
6ae162b6c9 Disk-based cholesky OK 2024-06-07 14:33:13 +02:00
2241096a64 Trying to improve mmap performance 2024-06-06 13:53:30 +02:00
36a2f0b46f Fixed cholesky 2024-06-05 03:16:55 +02:00
19286bede4 Initialization 2024-06-05 02:51:12 +02:00
b9f041e5e5 More I/O in Cholesky 2024-06-05 02:28:06 +02:00
c95a0b2d87 Disk-based cholesky 2024-06-04 19:10:29 +02:00
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1b48f30c27 merged 2024-06-02 19:18:19 +02:00
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ff59e9efcc added print in src/ao_two_e_ints/cholesky.irp.f 2024-06-02 19:16:56 +02:00
38d386d36c Debug cholesky 2024-06-02 19:03:05 +02:00
b743201efe Use integer*8 in cholesky 2024-05-31 21:46:04 +02:00
0a3d462510 Clean up openmp in cholesky 2024-05-31 20:30:48 +02:00
0dca6cfde4 block size in cholesky 2024-05-31 20:20:04 +02:00
b773a361b2 fixed uninitialized variable in cholesky' 2024-05-31 20:07:29 +02:00
eginer
723ab06fe3 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-05-21 12:27:40 +02:00
eginer
8eea5d7f7f fixed a bug in cholesk_ao_transp 2024-05-15 15:41:35 +02:00
eginer
a38bf00975 updated default keywords in tc_keywords and ao_twoe_e_ints 2024-05-08 17:26:48 +02:00
7aff1a33a9 Fixed nested parallelism in cholesky 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 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 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 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' 2023-07-06 17:13:48 +02:00
0132eb87fe Symmetry in cholesky 2023-07-05 02:53:28 +02:00
94b1ae138b Cleaning 2023-07-05 00:40:48 +02:00
0242e9c376 Changed formats E to ES 2023-07-04 22:17:31 +02:00
9b0c270662 Block cholesky 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