|
|
6ae162b6c9
|
Disk-based cholesky OK
|
2024-06-07 14:33:13 +02:00 |
|
|
|
2241096a64
|
Trying to improve mmap performance
|
2024-06-06 13:53:30 +02:00 |
|
|
|
36a2f0b46f
|
Fixed cholesky
continuous-integration/drone/push Build is failing
|
2024-06-05 03:16:55 +02:00 |
|
|
|
19286bede4
|
Initialization
|
2024-06-05 02:51:12 +02:00 |
|
|
|
b9f041e5e5
|
More I/O in Cholesky
|
2024-06-05 02:28:06 +02:00 |
|
|
|
c95a0b2d87
|
Disk-based cholesky
|
2024-06-04 19:10:29 +02:00 |
|
|
|
2a9b8c56a1
|
omp_lib was a bad idea...
continuous-integration/drone/push Build is failing
|
2024-06-04 11:32:56 +02:00 |
|
|
|
5c97da45c5
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-06-04 11:24:39 +02:00 |
|
|
|
c1ca673a6f
|
Added omp_lib.F file
|
2024-06-04 11:24:25 +02:00 |
|
eginer
|
1b48f30c27
|
merged
continuous-integration/drone/push Build is failing
|
2024-06-02 19:18:19 +02:00 |
|
eginer
|
ff59e9efcc
|
added print in src/ao_two_e_ints/cholesky.irp.f
|
2024-06-02 19:16:56 +02:00 |
|
|
|
38d386d36c
|
Debug cholesky
|
2024-06-02 19:03:05 +02:00 |
|
|
|
b743201efe
|
Use integer*8 in cholesky
|
2024-05-31 21:46:04 +02:00 |
|
|
|
0a3d462510
|
Clean up openmp in cholesky
|
2024-05-31 20:30:48 +02:00 |
|
|
|
0dca6cfde4
|
block size in cholesky
continuous-integration/drone/push Build is failing
|
2024-05-31 20:20:04 +02:00 |
|
|
|
b773a361b2
|
fixed uninitialized variable in cholesky'
|
2024-05-31 20:07:29 +02:00 |
|
|
|
ed8cfdc599
|
Added print of the error bar in (T)
continuous-integration/drone/push Build is failing
|
2024-05-27 12:58:07 +02:00 |
|
|
|
09d9a814d2
|
Added stop in (T)
|
2024-05-27 11:38:57 +02:00 |
|
eginer
|
4d18a0124e
|
changed the default in mu_of_r_potential
|
2024-05-27 10:23:47 +02:00 |
|
eginer
|
1e886ac128
|
implemented the f_hf_sparse for open systems in basis set correction
|
2024-05-27 10:21:29 +02:00 |
|
eginer
|
70745cbeaa
|
added sparse cholesky mu_of_r
continuous-integration/drone/push Build is failing
|
2024-05-23 14:45:33 +02:00 |
|
eginer
|
00a9fdc1b6
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
|
2024-05-23 10:17:48 +02:00 |
|
eginer
|
49a96d4400
|
added f_hf_cholesky without big storage in memory
|
2024-05-23 10:17:31 +02:00 |
|
eginer
|
70f8019960
|
removed stupid print in tc_keywords/EZFIO.cfg
|
2024-05-23 10:02:46 +02:00 |
|
Emmanuel Giner LCT
|
957dc8b502
|
removed prints in plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f
continuous-integration/drone/push Build is failing
|
2024-05-22 17:32:56 +02:00 |
|
eginer
|
3600c3c5ca
|
removed stupid dead link for PYSCF_EOMCC.py
|
2024-05-22 17:02:26 +02:00 |
|
eginer
|
4dd4762505
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-05-22 17:01:52 +02:00 |
|
eginer
|
fca30b9479
|
minor modifs
continuous-integration/drone/push Build is failing
|
2024-05-21 13:01:48 +02:00 |
|
eginer
|
6fb0f2a58e
|
modified scripts/get_fci_tc_conv.sh according to new printing
|
2024-05-21 12:53:55 +02:00 |
|
eginer
|
723ab06fe3
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-05-21 12:27:40 +02:00 |
|
Emmanuel Giner
|
8c4183cf6e
|
Merge pull request #337 from QuantumPackage/dev-spher_harm
Dev spher harm
|
2024-05-21 12:27:20 +02:00 |
|
eginer
|
112f113ccb
|
fixed forgotten stuffs in normal_order_old/NEED
continuous-integration/drone/push Build is failing
|
2024-05-21 12:26:30 +02:00 |
|
Emmanuel Giner
|
a6824a4fe8
|
Merge pull request #336 from QuantumPackage/dev-stable
Dev stable
|
2024-05-21 12:02:42 +02:00 |
|
eginer
|
ce042fbd78
|
basis set correction with cholesky works for hf
|
2024-05-21 12:01:28 +02:00 |
|
eginer
|
c6a6163944
|
added f_hf with cholesky by default
|
2024-05-16 18:03:55 +02:00 |
|
eginer
|
8eea5d7f7f
|
fixed a bug in cholesk_ao_transp
continuous-integration/drone/push Build is failing
|
2024-05-15 15:41:35 +02:00 |
|
eginer
|
812e75982b
|
minor modifs in plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f
|
2024-05-10 17:23:51 +02:00 |
|
eginer
|
2af293fd29
|
minor modifs in BH jastrows
|
2024-05-08 17:38:54 +02:00 |
|
eginer
|
a38bf00975
|
updated default keywords in tc_keywords and ao_twoe_e_ints
|
2024-05-08 17:26:48 +02:00 |
|
eginer
|
22241d5b33
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
|
2024-05-07 21:07:33 +02:00 |
|
eginer
|
42fdb3c435
|
it works with new routines for pt2 tc
|
2024-05-07 21:00:19 +02:00 |
|
eginer
|
687259c25f
|
working on the matrix elements both
|
2024-05-07 20:32:48 +02:00 |
|
eginer
|
18fd70f1b8
|
added get_d1_transp.irp.f
|
2024-05-07 20:18:24 +02:00 |
|
eginer
|
b7787f5e6d
|
trying to speed up the PT2 in TC by transposing the array of tc integrals
|
2024-05-07 19:43:05 +02:00 |
|
eginer
|
17ae4d8fe2
|
added tc_progs
|
2024-05-07 18:27:09 +02:00 |
|
AbdAmmar
|
a2f03ffe94
|
Merge branch 'dev-stable' into dev-stable
continuous-integration/drone/push Build is failing
|
2024-05-07 01:59:26 +02:00 |
|
Abdallah Ammar
|
2a8b9e544b
|
working on aos debug
|
2024-05-07 01:56:14 +02:00 |
|
eginer
|
366afb2933
|
compiling after some cleaning
|
2024-05-06 18:58:12 +02:00 |
|
eginer
|
b749796d93
|
still not compiling
|
2024-05-06 18:33:29 +02:00 |
|
eginer
|
109a956f0d
|
does not compile but working on it
|
2024-05-06 18:30:05 +02:00 |
|
