eginer
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c9de28b903
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fixed bug in Cholesky when too small basis are used
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2025-04-11 11:18:42 +02:00 |
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eginer
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29603f9d91
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adapted rs_ks_scf
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2025-04-03 17:31:08 +02:00 |
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910cffee7a
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Fixed integrals broken in 854b9177
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2025-03-21 23:36:07 +01:00 |
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854b917735
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Fixed guess
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2025-03-19 17:15:26 +01:00 |
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7773fcaab6
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-02-26 15:26:32 +01:00 |
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ed1253f629
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Sort indices for faster access in RDM
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2025-02-25 18:09:57 +01:00 |
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cbad838a34
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increase hard coded max rank of cholesky for ao_two_e_int
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2025-02-25 16:06:01 +01:00 |
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96e2783d1e
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Add possibility of single precision cholesky vectors
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2025-02-13 15:05:27 +01:00 |
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7d46b5ce34
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Removed ZeroMQ from AO integrals calculation
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2025-01-27 16:49:43 +01:00 |
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5cc828c03f
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-01-27 13:30:53 +01:00 |
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d102c0f54f
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Fix Cholesky H2O 6-31G
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2025-01-27 13:29:42 +01:00 |
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0c6d513bbf
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Implemented single precision for cholesky mo
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2025-01-24 19:07:16 +01:00 |
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eginer
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b17934d604
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merge
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2024-12-13 17:36:19 +01:00 |
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80e0aaec6b
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Introduced ao_two_e_integral_general
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2024-12-02 17:36:49 +01:00 |
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c35278cddb
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Moved use_pw into ao_basis module, and ao_one_e_integrals_from_mo in mo_one_e_ints
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2024-11-26 16:55:57 +01:00 |
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eginer
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91be8820e6
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moved the use_pw in ao_one_e_ints
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2024-11-25 17:55:27 +01:00 |
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25b175df2f
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Fix TREXIO import problems
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2024-11-25 15:08:13 +01:00 |
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AbdAmmar
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398ca5ceb7
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fixed bug in cpx polyn multip
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2024-10-21 18:14:23 +02:00 |
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AbdAmmar
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f6728533f9
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fixed index-4 bug in use_pw
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2024-10-18 19:04:49 +02:00 |
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AbdAmmar
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ff63afa797
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working on maney center problem in cgtos
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2024-10-17 19:14:22 +02:00 |
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Abdallah Ammar
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53564e88eb
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added primitive-normalizat of cGTOs
continuous-integration/drone/push Build is failing
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2024-10-15 18:32:01 +02:00 |
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Abdallah Ammar
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de365195c3
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fixed conjg bug in cgtos integ
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2024-10-15 18:05:17 +02:00 |
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AbdAmmar
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600326e975
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Merge branch 'dev-stable' into dev-stable
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2024-10-15 00:30:08 +02:00 |
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AbdAmmar
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5f50525d36
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added 2e-integ for general cGTOs
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2024-10-14 23:52:17 +02:00 |
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AbdAmmar
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fd51b73310
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added Overlap for general cGTOs
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2024-10-14 15:57:52 +02:00 |
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AbdAmmar
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6edaaef524
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cosgtos -> cgtos
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2024-10-14 13:36:09 +02:00 |
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AbdAmmar
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23a242052d
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few opt in cGTOs
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2024-10-12 16:44:41 +02:00 |
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b7e0ae621a
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
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2024-10-11 15:43:11 +02:00 |
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1772a78f95
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Removed do_direct_integrals in ezfio
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2024-10-11 15:36:08 +02:00 |
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Abdallah Ammar
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68ed788645
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few optim in cplx Boys fct
continuous-integration/drone/push Build is failing
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2024-10-09 10:49:31 +02:00 |
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Abdallah Ammar
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7f57051739
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Fixed cplx Boys fct for real arguments
continuous-integration/drone/push Build is failing
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2024-10-09 01:07:57 +02:00 |
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b3930d977a
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Improvements to read cholesky integrals from a trexio file
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2024-10-04 21:52:05 +02:00 |
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db29e0048a
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Working on compute_singles
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2024-09-26 16:21:04 +02:00 |
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4c4c65581a
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Improve mmap interface
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2024-09-25 11:11:55 +02:00 |
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eginer
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316d81e8cf
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fixed termination bug in cholesky for small basis
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2024-09-09 11:49:19 +02:00 |
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edf3a27534
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rank_max
continuous-integration/drone/push Build is failing
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2024-07-29 16:15:48 +02:00 |
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eginer
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31028f8979
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fixed some weird dependencies in TC, introduced an AO cholesky 2e function
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2024-07-16 17:44:48 +02:00 |
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cc09f8c61a
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Minor changes in Cholesky
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2024-07-03 14:52:20 +02:00 |
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42746e17ef
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-06-20 17:27:24 +02:00 |
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b6b169c1cd
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Updated documentation
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2024-06-20 17:27:21 +02:00 |
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4b578d9849
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mmap is now shared in cholesky
continuous-integration/drone/push Build is failing
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2024-06-20 13:43:46 +02:00 |
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f671c669f8
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Use less memory in Cholesky
continuous-integration/drone/push Build is failing
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2024-06-17 18:13:45 +02:00 |
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e876f635d6
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Asyc Fortran I/O
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2024-06-14 16:26:23 +02:00 |
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d89682cb7e
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Improved disk access in Cholesky
continuous-integration/drone/push Build is failing
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2024-06-13 18:03:31 +02:00 |
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1b8e680c59
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Merge branch 'dev-stable' into cholesky
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2024-06-07 16:11:20 +02:00 |
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e55390c70c
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Type error in cholesky
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2024-06-07 16:11:10 +02:00 |
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f58df5e816
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Added do_mo_cholesky
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2024-06-07 16:09:53 +02:00 |
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6ae162b6c9
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Disk-based cholesky OK
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2024-06-07 14:33:13 +02:00 |
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2241096a64
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Trying to improve mmap performance
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2024-06-06 13:53:30 +02:00 |
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36a2f0b46f
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Fixed cholesky
continuous-integration/drone/push Build is failing
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2024-06-05 03:16:55 +02:00 |
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