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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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eginer
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d7bf334fc0
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-07-12 16:20:12 +02:00 |
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eginer
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d219dc1026
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beginning to put cholesky in CASSCF
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2024-07-11 13:57:28 +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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70317b2a15
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Put mo_integrals_cache_shift in EZFIO
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2024-06-13 14:54:32 +02:00 |
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acc0b97fba
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Inline past_d1 and past_d2
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2024-06-13 13:29:38 +02:00 |
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7ecc086cac
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Introduce hij_cache in PT2
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2024-06-12 14:59:26 +02:00 |
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90c3db3103
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Accelerated cache
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2024-06-11 14:38:50 +02:00 |
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82654efdf9
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Optimized get_integrals
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2024-06-11 13:06:32 +02:00 |
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a4516fb8f9
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Accelerated cache-map access
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2024-06-11 12:12:14 +02:00 |
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47b8070339
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Cache map in integer*4
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2024-06-11 11:53:11 +02:00 |
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10fb3a0636
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Introducing dgemm and dgemv to get integrals
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2024-06-10 18:23:45 +02:00 |
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bd534589e1
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Building mo cache from cholesky
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2024-06-10 17:36:14 +02:00 |
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7e1ed69eef
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Starting Cholesky transition
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2024-06-07 18:03:51 +02:00 |
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ca98a6b529
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Fixed previous commit
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2024-06-07 16:46:25 +02:00 |
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b080a7a5e9
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Clean Cholesky MO
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2024-06-07 16:34:14 +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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eginer
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1e886ac128
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implemented the f_hf_sparse for open systems in basis set correction
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2024-05-27 10:21:29 +02:00 |
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d4d4393956
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cas_ful -> cas_full
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2023-11-11 16:13:23 +01:00 |
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06b8370e42
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Update irpf90
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2023-10-19 17:51:17 +02:00 |
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14d5268d1b
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Fixing compilation
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2023-10-16 16:37:08 +02:00 |
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8b34372baa
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Merged erf modules, and moved mu_erf into hamiltonian module
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2023-10-16 16:18:58 +02:00 |
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d4574f24d9
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Reduced memory in CCSD
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2023-07-12 12:34:48 +02:00 |
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e35f847341
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Enabled direct integrals in Cholesky
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2023-07-06 17:51:59 +02:00 |
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a2c4a74d92
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Fixed writing MOs for large sizes'
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2023-07-06 17:13:48 +02:00 |
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e82220a6a4
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Working on Cholesky CCSD
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2023-07-06 02:12:42 +02:00 |
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5a0c8de5a3
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Accelerated cholesky AO-MO transformation
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2023-07-05 19:12:03 +02:00 |
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41a369dd68
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Optimized 4idx with Cholesky
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2023-07-05 17:43:31 +02:00 |
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4d9e28438c
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Improved I/O in CCSD
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2023-06-12 14:05:36 +02:00 |
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d2494ac323
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
Conflicts:
src/ao_two_e_ints/cholesky.irp.f
src/mo_two_e_ints/cholesky.irp.f
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2023-05-26 11:49:51 +02:00 |
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f2ca86ef60
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Improved cholesky
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2023-05-26 11:48:08 +02:00 |
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a8948d0916
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cholesky in big_array
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2023-05-17 16:55:29 +02:00 |
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0330ac6ccc
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4idx transformation with cholesky
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2023-05-04 15:50:40 +02:00 |
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5b6ecfa564
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Improve thread-safety
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2023-04-17 17:03:16 +02:00 |
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43704f8fc7
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Accelerated 4idx transformation
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2023-02-16 18:34:47 +01:00 |
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Emmanuel Giner
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bb5becf120
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removed stupid assert
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2021-11-05 15:17:39 +01:00 |
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Emmanuel Giner
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e7042e65c7
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added old version of no_vvvv which works
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2021-07-01 11:25:51 +02:00 |
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369090995b
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Reactivated banned excitations
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2021-06-20 00:00:09 +02:00 |
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b1806d517d
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Deactivated banned excitations
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2021-06-18 12:47:27 +02:00 |
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v1j4y
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13154e765b
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Working on fixing bugs. #143.
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2021-02-10 23:12:04 +01:00 |
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4654843146
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Added h_core_ri
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2021-02-09 12:16:20 +01:00 |
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1e3e94a33c
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Removed dependency of AO1 on AO2
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2021-02-09 12:02:14 +01:00 |
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7fa1637b91
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Changed banned
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2021-01-24 23:09:37 +01:00 |
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0c3c5fd926
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Davidson optimization
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2021-01-21 10:52:33 +01:00 |
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da5768f5fe
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Fixed tests
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2020-11-11 19:13:04 +01:00 |
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e838868181
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Fixed Schwartz and added banned-excitations
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2020-09-25 15:14:56 +02:00 |
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4ccb17a5dd
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Cleaned mo_get for multiple integrals
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2020-05-28 11:57:12 +02:00 |
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51fda32648
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Merge pull request #107 from QuantumPackage/cleaning_dft
Cleaning dft
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2020-05-15 11:15:40 +02:00 |
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329bcf805b
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Fixed schwartz screening when integrals are read
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2020-05-12 22:48:37 +02:00 |
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Emmanuel Giner
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e864eb1cf3
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added the possibility to use no_vvvv integrals from EZFIO
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2020-05-11 16:04:16 +02:00 |
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