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38481ad2c0
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Fix mmap when qp set_file has not been called
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2024-10-18 16:49:26 +02:00 |
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d77f48b63c
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Removed hij_cache giving wrong PT2
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2024-10-18 13:22:19 +02:00 |
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fda1d77d9d
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fix mo_map_size
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2024-10-17 19:29:47 +02:00 |
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48b4a8d1e2
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Fixes #353: allows more than 2 TB machines
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2024-10-16 15:05:32 +02:00 |
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ecd6471aae
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-10-16 14:57:17 +02:00 |
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6fed07bde6
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Add explicit dependence of psi_coef to psi_det for safety
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2024-10-16 14:57:07 +02:00 |
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Abdallah Ammar
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53564e88eb
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added primitive-normalizat of cGTOs
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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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067faae6ab
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Update README.rst in ao_basis
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2024-10-15 01:09:49 +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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7aafe6c132
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added Coulomb integ for general cGTOs
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2024-10-14 19:11:43 +02:00 |
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AbdAmmar
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9407a6c7a9
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added Kinetic integ for general cGTOs
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2024-10-14 16:36:23 +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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cd3c0cb1a9
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improv cpx erf
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2024-10-13 01:33:24 +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
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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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AbdAmmar
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ac171d49f6
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saving on lcpq-cluster
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2024-10-09 11:18:37 +02:00 |
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Abdallah Ammar
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68ed788645
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few optim in cplx Boys fct
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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
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2024-10-09 01:07:57 +02:00 |
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869b2b5ac1
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-10-05 00:03:26 +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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a894986631
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abort if cc_update_method is unknown
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2024-09-28 12:01:53 +02:00 |
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14a970a819
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fix ccsd allocation by properly doing the i32 to i64 conversion
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2024-09-28 12:00:25 +02:00 |
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13ae95fac5
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Less prints in truncate_wf
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2024-09-27 16:25:10 +02:00 |
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44bfee0c6b
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Restored print_energy
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2024-09-27 16:14:45 +02:00 |
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682c408ae9
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Set restore_symmetry and nullify to 10^-15
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2024-09-27 16:07:25 +02:00 |
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cd65662fe2
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Fix 1 -> 1.d0 in CCSD DIIS
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2024-09-27 15:39:01 +02:00 |
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efcd7420ba
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Precision in HF energy
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2024-09-27 15:38:14 +02:00 |
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0570465788
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Improve precision in ref_bitmask_energy
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2024-09-27 14:37:54 +02:00 |
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775cfa66d7
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Set default of distributed_davidson to false
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2024-09-26 19:27:44 +02:00 |
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05ae2f2405
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Improve mmap in davidson
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2024-09-26 19:26:16 +02:00 |
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0b3b62aec8
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Can't improve davidsion with storage
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2024-09-26 19:02:59 +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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360ac7b128
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Merge pull request #347 from antoine-marie/overlap
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add maximum overlap method in hartree fock
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2024-09-20 16:09:11 +02:00 |
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Antoine Marie
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e9c900fe00
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add dgemm in max overlap
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2024-09-19 16:20:54 +02:00 |
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fed372d523
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Fix GPU interface
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2024-09-18 17:04:47 +02:00 |
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Antoine Marie
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b68fe9feb2
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add maximum overlap method in hartree fock
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2024-09-18 09:43:11 +02:00 |
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eginer
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9a284e7fcf
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fixed dependencies in jastrow and mu_of_r
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2024-09-09 12:23:18 +02:00 |
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eginer
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86cc1690e3
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fixed mu_of_r NEED
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2024-09-09 12:10:26 +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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eginer
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d9cd6e2b37
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-09-05 22:02:20 +02:00 |
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eginer
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1221d48395
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failure attempts in mu(r)
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2024-09-05 22:01:22 +02:00 |
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aa213eacf9
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fix transition numbering
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2024-09-05 11:00:01 +02:00 |
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AbdAmmar
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07c4db5ae0
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Merge pull request #40 from QuantumPackage/dev-stable
Fix state following when N_states_diag is too small
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2024-08-27 15:25:04 +02:00 |
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eginer
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65bef0b266
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new attempt of mu(r)
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2024-08-27 15:24:46 +02:00 |
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4d5467218d
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Fix state following when N_states_diag is too small
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2024-07-31 17:51:54 +02:00 |
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