Abdallah Ammar
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cab3b12b9b
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minor modif in names
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2023-06-02 20:55:51 +02:00 |
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Abdallah Ammar
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82b2d8bd98
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avoid long name in cosgtos
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2023-06-02 20:48:23 +02:00 |
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Abdallah Ammar
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6a7c33aa39
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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/tc_utils.irp.f
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2023-06-02 20:31:34 +02:00 |
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AbdAmmar
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6e00c869c8
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Merge pull request #17 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-06-02 20:28:36 +02:00 |
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AbdAmmar
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bf1ee8f8fa
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Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
continuous-integration/drone/push Build is failing
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2023-06-02 20:28:12 +02:00 |
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Abdallah Ammar
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c1aa154b45
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-06-02 20:19:31 +02:00 |
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Abdallah Ammar
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107cc3f2fb
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fixed bug in TC-VAR
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2023-06-02 20:19:25 +02:00 |
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Abdallah Ammar
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6d01eb42ca
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print mem details
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2023-06-02 20:16:39 +02:00 |
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Emmanuel Giner
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12f413a389
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Merge pull request #288 from QuantumPackage/dev-stable
Dev stable
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2023-06-02 17:57:04 +02:00 |
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81b7751b00
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Fix bug in number of args
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2023-06-02 16:10:04 +02:00 |
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896ac96e7e
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Reduced memory in 5idx
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2023-06-02 11:40:21 +02:00 |
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b2c005eccb
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Finished optimizing 5idx
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2023-06-02 11:08:30 +02:00 |
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00bd8e2fcc
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Optimized cyclic 5idx
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2023-06-02 10:55:51 +02:00 |
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c4612318ae
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Optimized direct 5idx
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2023-06-02 09:11:32 +02:00 |
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fb5300a8e5
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Preparing for optimization of 5idx in TC
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2023-06-02 08:51:04 +02:00 |
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17222fe64b
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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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2023-06-02 00:33:50 +02:00 |
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b9c1833896
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Optimized three_e_5_idx_exch12_bi_ort
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2023-06-02 00:33:37 +02:00 |
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6971bf186c
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Accelerated multiply_poly
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2023-06-01 21:42:02 +02:00 |
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Abdallah Ammar
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5ab6a1d7fb
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few modifs
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2023-06-01 19:59:25 +02:00 |
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e3155c292e
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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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2023-06-01 17:50:34 +02:00 |
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d05e4ed0b3
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Fix ao_basis/use_cosgtos not found in EZFIO file
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2023-06-01 17:47:00 +02:00 |
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d35bb9184b
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-06-01 17:28:20 +02:00 |
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77186e0560
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Cleaned cosgtos
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2023-06-01 11:11:29 +02:00 |
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00be089323
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Removed duplicate provider in cosgto
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2023-06-01 09:56:06 +02:00 |
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Emmanuel Giner
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58c08e49c8
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Merge pull request #287 from QuantumPackage/dev-stable-tc-scf
continuous-integration/drone/push Build is failing
Dev stable tc scf
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2023-05-31 18:12:46 +02:00 |
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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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124b7145c9
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Merge pull request #286 from QuantumPackage/dev-stable
Dev stable
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2023-05-31 18:07:21 +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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3306d26e0e
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Fix import_trexio
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2023-05-31 11:47:53 +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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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
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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