LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-30 23:25:39 +01:00
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1,666 Commits 30 Branches 18 Tags 80 MiB
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1666 Commits

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Author SHA1 Message Date
Anthony Scemama
d05e4ed0b3 Fix ao_basis/use_cosgtos not found in EZFIO file 2023-06-01 17:47:00 +02:00
Anthony Scemama
77186e0560 Cleaned cosgtos
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2023-06-01 11:11:29 +02:00
Anthony Scemama
00be089323 Removed duplicate provider in cosgto 2023-06-01 09:56:06 +02:00
Emmanuel Giner
58c08e49c8
Merge pull request #287 from QuantumPackage/dev-stable-tc-scf
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Dev stable tc scf
 2023-05-31 18:12:46 +02:00
eginer
87090d7397 fixed nuclear repulsion in fci_tc_bi_ortho
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2023-05-31 18:11:54 +02:00
Emmanuel Giner
124b7145c9
Merge pull request #286 from QuantumPackage/dev-stable 
Dev stable
 2023-05-31 18:07:21 +02:00
Emmanuel Giner
518001ebbd
Merge branch 'dev-stable-tc-scf' into dev-stable 2023-05-31 17:49:34 +02:00
Anthony Scemama
3306d26e0e Fix import_trexio
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2023-05-31 11:47:53 +02:00
Anthony Scemama
ff5d62f840 Fix normalization factor in trexio 2023-05-31 11:01:51 +02:00
Anthony Scemama
f0ad63966a Fixes for numerical orbitals in qp_import
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2023-05-30 22:08:40 +02:00
eginer
7e5f1ffc0c added plot_mu_of_r.irp.f
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2023-05-25 12:57:58 +02:00
eginer
4d9cdf9df1 added new mu(r) jastrow
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2023-05-24 11:06:00 +02:00
eginer
fd051ae020 some cleaning in slow and no slow tc routines
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2023-05-22 18:39:48 +02:00
eginer
daf8b1c3dc renaming the routines in tc slater rules in _slow when they are naively built 2023-05-22 18:17:17 +02:00
eginer
1d5ff0df66 added the possibility to select 3idx, 4-idx and 5idx
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2023-05-22 11:52:16 +02:00
AbdAmmar
15dcd3d18f
Merge pull request #285 from AbdAmmar/dev-stable-tc-scf
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Dev stable tc scf
 2023-05-19 11:37:55 +02:00
eginer
5240c6e1cb added comments in normal_ordered.irp. 2023-05-19 11:33:39 +02:00
AbdAmmar
e3d8e28e23 TC-SCF: no rotations for good angles 2023-05-18 20:57:55 +02:00
Anthony Scemama
5817bbf573 Reduced memory in CCSD
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2023-05-17 17:50:35 +02:00
Anthony Scemama
a8948d0916 cholesky in big_array 2023-05-17 16:55:29 +02:00
Anthony Scemama
46cbd80b95 Accelerated Cholesky 2023-05-17 10:44:32 +02:00
Abdallah Ammar
ae227aac33 todo: multiply F_TC by 0.5 2023-05-17 01:21:22 +02:00
Anthony Scemama
ee790fa1d8 Formatted output in (T)
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2023-05-16 19:58:40 +02:00
Anthony Scemama
de07f73ed9 Semi-stochastic (T) OK 2023-05-16 18:49:17 +02:00
Anthony Scemama
02dc4af9e3 Merge branch 'dev-stable' into ccsd 2023-05-16 01:45:13 +02:00
Anthony Scemama
134b6d0163 Adding tasks 2023-05-16 01:43:32 +02:00
Anthony Scemama
e3c0df574e Implementing stochastic (T) 2023-05-16 01:40:40 +02:00
Anthony Scemama
adbc61a218 Merge lpqsv26:qp2 into dev-stable
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2023-05-15 19:47:35 +02:00
Anthony Scemama
5b427641a6 Inlined multiply_poly 2023-05-15 19:46:06 +02:00
Anthony Scemama
7381405479 Removed collapse in ccsd 2023-05-15 19:37:34 +02:00
Anthony Scemama
873d978348 Less multiplications in (T) 2023-05-15 13:06:06 +02:00
Abdallah Ammar
c9f579483a added Gill grid 2023-05-15 00:31:28 +02:00
Anthony Scemama
df07c65980 Fixed trexio installation
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2023-05-14 10:07:50 +02:00
Anthony Scemama
2e54537f15 v3 of (T) is fast!
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2023-05-14 02:41:34 +02:00
Anthony Scemama
d4ba229e6f Symmetries in (T) 2023-05-14 02:21:25 +02:00
Anthony Scemama
cad1da1768 All permutations in ccsd_t_space_orb_abc.irp.f 2023-05-13 23:29:58 +02:00
Anthony Scemama
c18bea7e81 Merged 4 calls 2023-05-13 22:23:08 +02:00
Anthony Scemama
2ff4e61c9e Better parallelism in (T) 2023-05-13 21:55:00 +02:00
Abdallah Ammar
19f2ede59c check TC energy after rotations 2023-05-13 21:43:01 +02:00
Anthony Scemama
1c0141d9a2 Full dgemm in ccsd_t_space_orb_abc.irp.f 2023-05-13 21:25:49 +02:00
Anthony Scemama
ca5857ac36 Added dgemm in ccsd_t_space_orb_abc.irp.f 2023-05-13 15:34:16 +02:00
Anthony Scemama
6289508c1e Swapped indices in CCSD(T) 2023-05-13 13:54:24 +02:00
Abdallah Ammar
8cefe6eb44 save tc coef 2023-05-13 12:18:36 +02:00
Abdallah Ammar
a45fe53a9c compilation on lcpq is fine 2023-05-13 09:15:34 +02:00
Anthony Scemama
b8804f058a Moved qp_import_trexio.py 2023-05-12 21:38:01 +02:00
Abdallah Ammar
db3826558c Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2023-05-12 20:00:32 +02:00
AbdAmmar
643375f0e4
Merge branch 'QuantumPackage:dev-stable' into dev-stable 2023-05-12 19:59:21 +02:00
Anthony Scemama
6d1cf74e09 Added NEED in trexio
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2023-05-12 19:58:15 +02:00
Abdallah Ammar
30649c50af Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 
Conflicts:
	scripts/qp_extract_cipsi_data.py
 2023-05-12 19:51:04 +02:00
AbdAmmar
22228b868f
Merge branch 'QuantumPackage:dev-stable' into dev-stable 2023-05-12 19:48:35 +02:00