eginer
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87090d7397
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fixed nuclear repulsion in fci_tc_bi_ortho
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2023-05-31 18:11:54 +02:00 |
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Emmanuel Giner
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518001ebbd
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Merge branch 'dev-stable-tc-scf' into dev-stable
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2023-05-31 17:49:34 +02:00 |
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ff5d62f840
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Fix normalization factor in trexio
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2023-05-31 11:01:51 +02:00 |
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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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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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15dcd3d18f
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Merge pull request #285 from AbdAmmar/dev-stable-tc-scf
continuous-integration/drone/push Build is failing
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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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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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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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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0fa576f909
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Accelerated (T)
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2023-05-12 17:54:11 +02:00 |
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a2627e7925
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Introduced TREXIO in QP
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2023-05-12 16:04:45 +02:00 |
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4959882293
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Added TREXIO module
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2023-05-11 22:48:48 +02:00 |
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01b70ffb17
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Removed penalty method from TCSCF: problem with normal ordering
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2023-05-11 22:45:18 +02:00 |
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eginer
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2c1812e5ca
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fixed extrpolation energy in fci_tc_bi
continuous-integration/drone/push Build is failing
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2023-05-11 10:42:12 +02:00 |
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Abdallah Ammar
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367e1a2d5a
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fixed bug in -s-Gauss List_b3 for molec
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2023-05-10 22:37:13 +02:00 |
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46e3faed3c
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allow no basis set
continuous-integration/drone/push Build was killed
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2023-05-10 15:05:18 +02:00 |
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20bed4f44a
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Fix reversed print of minimum PT2 in extrapolations
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2023-05-10 12:22:56 +02:00 |
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