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f0ad63966a
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Fixes for numerical orbitals in qp_import
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2023-05-30 22:08:40 +02:00 |
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Abdallah Ammar
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061b26767b
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
Conflicts:
src/tc_bi_ortho/normal_ordered.irp.f
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2023-05-27 22:35:56 +02:00 |
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Abdallah Ammar
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b8bfab1d7c
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start working on NO
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2023-05-27 22:34:40 +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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Abdallah Ammar
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86b4845412
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IO TC normal ordering added
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2023-05-26 08:10:18 +02:00 |
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eginer
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7e5f1ffc0c
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added plot_mu_of_r.irp.f
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2023-05-25 12:57:58 +02:00 |
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eginer
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4d9cdf9df1
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added new mu(r) jastrow
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2023-05-24 11:06:00 +02:00 |
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eginer
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fd051ae020
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some cleaning in slow and no slow tc routines
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2023-05-22 18:39:48 +02:00 |
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eginer
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daf8b1c3dc
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renaming the routines in tc slater rules in _slow when they are naively built
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2023-05-22 18:17:17 +02:00 |
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eginer
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1d5ff0df66
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added the possibility to select 3idx, 4-idx and 5idx
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2023-05-22 11:52:16 +02:00 |
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AbdAmmar
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42c4d6ad56
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Merge pull request #16 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-05-19 13:45:24 +02:00 |
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AbdAmmar
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15dcd3d18f
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Merge pull request #285 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
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2023-05-19 11:37:55 +02:00 |
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eginer
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5240c6e1cb
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added comments in normal_ordered.irp.
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2023-05-19 11:33:39 +02:00 |
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AbdAmmar
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e3d8e28e23
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TC-SCF: no rotations for good angles
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2023-05-18 20:57:55 +02:00 |
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5817bbf573
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Reduced memory in CCSD
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2023-05-17 17:50:35 +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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46cbd80b95
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Accelerated Cholesky
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2023-05-17 10:44:32 +02:00 |
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Abdallah Ammar
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ae227aac33
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todo: multiply F_TC by 0.5
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2023-05-17 01:21:22 +02:00 |
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ee790fa1d8
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Formatted output in (T)
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2023-05-16 19:58:40 +02:00 |
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de07f73ed9
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Semi-stochastic (T) OK
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2023-05-16 18:49:17 +02:00 |
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646e187ac9
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-05-16 14:28:29 +02:00 |
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02dc4af9e3
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Merge branch 'dev-stable' into ccsd
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2023-05-16 01:45:13 +02:00 |
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134b6d0163
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Adding tasks
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2023-05-16 01:43:32 +02:00 |
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e3c0df574e
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Implementing stochastic (T)
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2023-05-16 01:40:40 +02:00 |
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adbc61a218
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Merge lpqsv26:qp2 into dev-stable
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2023-05-15 19:47:35 +02:00 |
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5b427641a6
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Inlined multiply_poly
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2023-05-15 19:46:06 +02:00 |
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7381405479
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Removed collapse in ccsd
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2023-05-15 19:37:34 +02:00 |
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873d978348
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Less multiplications in (T)
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2023-05-15 13:06:06 +02:00 |
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Abdallah Ammar
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c9f579483a
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added Gill grid
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2023-05-15 00:31:28 +02:00 |
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df07c65980
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Fixed trexio installation
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2023-05-14 10:07:50 +02:00 |
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2e54537f15
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v3 of (T) is fast!
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2023-05-14 02:41:34 +02:00 |
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d4ba229e6f
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Symmetries in (T)
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2023-05-14 02:21:25 +02:00 |
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cad1da1768
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All permutations in ccsd_t_space_orb_abc.irp.f
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2023-05-13 23:29:58 +02:00 |
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c18bea7e81
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Merged 4 calls
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2023-05-13 22:23:08 +02:00 |
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2ff4e61c9e
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Better parallelism in (T)
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2023-05-13 21:55:00 +02:00 |
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Abdallah Ammar
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19f2ede59c
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check TC energy after rotations
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2023-05-13 21:43:01 +02:00 |
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1c0141d9a2
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Full dgemm in ccsd_t_space_orb_abc.irp.f
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2023-05-13 21:25:49 +02:00 |
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ca5857ac36
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Added dgemm in ccsd_t_space_orb_abc.irp.f
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2023-05-13 15:34:16 +02:00 |
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6289508c1e
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Swapped indices in CCSD(T)
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2023-05-13 13:54:24 +02:00 |
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Abdallah Ammar
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8cefe6eb44
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save tc coef
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2023-05-13 12:18:36 +02:00 |
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Abdallah Ammar
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a45fe53a9c
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compilation on lcpq is fine
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2023-05-13 09:15:34 +02:00 |
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b8804f058a
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Moved qp_import_trexio.py
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2023-05-12 21:38:01 +02:00 |
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Abdallah Ammar
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db3826558c
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2023-05-12 20:00:32 +02:00 |
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AbdAmmar
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643375f0e4
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Merge branch 'QuantumPackage:dev-stable' into dev-stable
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2023-05-12 19:59:21 +02:00 |
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6d1cf74e09
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Added NEED in trexio
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2023-05-12 19:58:15 +02:00 |
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Abdallah Ammar
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30649c50af
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
Conflicts:
scripts/qp_extract_cipsi_data.py
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2023-05-12 19:51:04 +02:00 |
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AbdAmmar
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22228b868f
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Merge branch 'QuantumPackage:dev-stable' into dev-stable
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2023-05-12 19:48:35 +02:00 |
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85ca885418
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Fixing github actions
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2023-05-12 19:20:08 +02:00 |
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69a76c6dba
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Added W_abc routines for (T)
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2023-05-12 19:17:20 +02:00 |
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