Abdallah Ammar
|
a791a28523
|
working on memory footprint
|
2023-06-04 09:19:34 +02:00 |
|
Abdallah Ammar
|
072bea8041
|
Improve 4idx
|
2023-06-03 22:12:30 +02:00 |
|
Abdallah Ammar
|
381c98c3ca
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-06-02 20:55:54 +02:00 |
|
Abdallah Ammar
|
cab3b12b9b
|
minor modif in names
|
2023-06-02 20:55:51 +02:00 |
|
AbdAmmar
|
9500fb03a9
|
Merge pull request #18 from QuantumPackage/dev-stable
Improve 5idx
|
2023-06-02 20:50:44 +02:00 |
|
Abdallah Ammar
|
82b2d8bd98
|
avoid long name in cosgtos
|
2023-06-02 20:48:23 +02:00 |
|
|
|
4cc8dae420
|
Improve 5idx
continuous-integration/drone/push Build is failing
|
2023-06-02 20:32:31 +02:00 |
|
Abdallah Ammar
|
6a7c33aa39
|
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
|
2023-06-02 20:31:34 +02:00 |
|
AbdAmmar
|
6e00c869c8
|
Merge pull request #17 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-06-02 20:28:36 +02:00 |
|
AbdAmmar
|
bf1ee8f8fa
|
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
continuous-integration/drone/push Build is failing
|
2023-06-02 20:28:12 +02:00 |
|
Abdallah Ammar
|
c1aa154b45
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-06-02 20:19:31 +02:00 |
|
Abdallah Ammar
|
107cc3f2fb
|
fixed bug in TC-VAR
|
2023-06-02 20:19:25 +02:00 |
|
Abdallah Ammar
|
6d01eb42ca
|
print mem details
|
2023-06-02 20:16:39 +02:00 |
|
Emmanuel Giner
|
12f413a389
|
Merge pull request #288 from QuantumPackage/dev-stable
Dev stable
|
2023-06-02 17:57:04 +02:00 |
|
|
|
81b7751b00
|
Fix bug in number of args
|
2023-06-02 16:10:04 +02:00 |
|
|
|
896ac96e7e
|
Reduced memory in 5idx
|
2023-06-02 11:40:21 +02:00 |
|
|
|
b2c005eccb
|
Finished optimizing 5idx
continuous-integration/drone/push Build is failing
|
2023-06-02 11:08:30 +02:00 |
|
|
|
00bd8e2fcc
|
Optimized cyclic 5idx
|
2023-06-02 10:55:51 +02:00 |
|
|
|
c4612318ae
|
Optimized direct 5idx
|
2023-06-02 09:11:32 +02:00 |
|
|
|
fb5300a8e5
|
Preparing for optimization of 5idx in TC
|
2023-06-02 08:51:04 +02:00 |
|
|
|
17222fe64b
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
|
2023-06-02 00:33:50 +02:00 |
|
|
|
b9c1833896
|
Optimized three_e_5_idx_exch12_bi_ort
|
2023-06-02 00:33:37 +02:00 |
|
|
|
6971bf186c
|
Accelerated multiply_poly
|
2023-06-01 21:42:02 +02:00 |
|
Abdallah Ammar
|
5ab6a1d7fb
|
few modifs
|
2023-06-01 19:59:25 +02:00 |
|
|
|
e3155c292e
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
|
2023-06-01 17:50:34 +02:00 |
|
|
|
d05e4ed0b3
|
Fix ao_basis/use_cosgtos not found in EZFIO file
|
2023-06-01 17:47:00 +02:00 |
|
|
|
d35bb9184b
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
|
2023-06-01 17:28:20 +02:00 |
|
|
|
77186e0560
|
Cleaned cosgtos
continuous-integration/drone/push Build is failing
|
2023-06-01 11:11:29 +02:00 |
|
|
|
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
continuous-integration/drone/push Build is failing
Dev stable tc scf
|
2023-05-31 18:12:46 +02:00 |
|
eginer
|
87090d7397
|
fixed nuclear repulsion in fci_tc_bi_ortho
continuous-integration/drone/push Build is failing
|
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 |
|
|
|
3306d26e0e
|
Fix import_trexio
continuous-integration/drone/push Build is failing
|
2023-05-31 11:47:53 +02:00 |
|
|
|
ff5d62f840
|
Fix normalization factor in trexio
|
2023-05-31 11:01:51 +02:00 |
|
|
|
f0ad63966a
|
Fixes for numerical orbitals in qp_import
continuous-integration/drone/push Build is failing
|
2023-05-30 22:08:40 +02:00 |
|
Abdallah Ammar
|
061b26767b
|
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
|
2023-05-27 22:35:56 +02:00 |
|
Abdallah Ammar
|
b8bfab1d7c
|
start working on NO
|
2023-05-27 22:34:40 +02:00 |
|
|
|
d2494ac323
|
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
|
2023-05-26 11:49:51 +02:00 |
|
|
|
f2ca86ef60
|
Improved cholesky
|
2023-05-26 11:48:08 +02:00 |
|
Abdallah Ammar
|
86b4845412
|
IO TC normal ordering added
|
2023-05-26 08:10:18 +02:00 |
|
eginer
|
7e5f1ffc0c
|
added plot_mu_of_r.irp.f
continuous-integration/drone/push Build is failing
|
2023-05-25 12:57:58 +02:00 |
|
eginer
|
4d9cdf9df1
|
added new mu(r) jastrow
continuous-integration/drone/push Build is failing
|
2023-05-24 11:06:00 +02:00 |
|
eginer
|
fd051ae020
|
some cleaning in slow and no slow tc routines
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
2023-05-22 11:52:16 +02:00 |
|
AbdAmmar
|
42c4d6ad56
|
Merge pull request #16 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-05-19 13:45:24 +02:00 |
|
AbdAmmar
|
15dcd3d18f
|
Merge pull request #285 from AbdAmmar/dev-stable-tc-scf
continuous-integration/drone/push Build is failing
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 |
|
