|
|
af8973770e
|
Typo in mmap
|
2024-06-07 14:39:34 +02:00 |
|
|
|
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
|
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...
|
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
|
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
|
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)
|
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
|
2024-05-23 14:45:33 +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 |
|
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
|
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
|
2024-05-15 15:41:35 +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
|
2024-05-07 21:07:33 +02:00 |
|
AbdAmmar
|
a2f03ffe94
|
Merge branch 'dev-stable' into dev-stable
|
2024-05-07 01:59:26 +02:00 |
|
Abdallah Ammar
|
2a8b9e544b
|
working on aos debug
|
2024-05-07 01:56:14 +02:00 |
|
eginer
|
109a956f0d
|
does not compile but working on it
|
2024-05-06 18:30:05 +02:00 |
|
eginer
|
76732ff299
|
merge with Abdallah
|
2024-05-06 17:34:40 +02:00 |
|
|
|
a1eb62f66d
|
Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into AbdAmmar-dev-stable
|
2024-05-06 17:32:37 +02:00 |
|
eginer
|
96f2312bec
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-05-03 16:24:22 +02:00 |
|
eginer
|
13785b267c
|
fixed a bug in src/scf_utils/roothaan_hall_scf.irp.f
|
2024-05-03 11:34:30 +02:00 |
|
|
|
944c41b101
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-05-02 16:22:43 +02:00 |
|
|
|
1c2b737586
|
Fixed Warning with nproc
|
2024-05-02 16:05:13 +02:00 |
|
Abdallah Ammar
|
c50018e8bd
|
TC SPRING CLEANING: BEGINNING
|
2024-05-01 20:25:01 +02:00 |
|
AbdAmmar
|
88e0b5fc74
|
Merge branch 'dev-stable' into dev-stable
|
2024-05-01 18:54:03 +02:00 |
|
Abdallah Ammar
|
2c899e6dd7
|
few modif in grids
|
2024-04-20 12:39:39 +02:00 |
|
|
|
cf479a80af
|
Avoid divergence in (T)
|
2024-04-17 18:06:53 +02:00 |
|
|
|
e35e65ea2c
|
Abs in CCSD
|
2024-04-17 11:40:00 +02:00 |
|
|
|
4fe07d97b0
|
Added MP2 program
|
2024-04-09 12:41:53 +02:00 |
|
AbdAmmar
|
1a36d974b0
|
saving lcpq-ampere
|
2024-04-07 00:43:44 +02:00 |
|
AbdAmmar
|
d872d60e70
|
saving olympe2 modif
|
2024-04-07 00:29:40 +02:00 |
|
|
|
88cffcb269
|
Force MOs to be on axes. Nice for atoms
|
2024-04-05 17:51:48 +02:00 |
|
|
|
8e0a9be9ad
|
Add metadata to TREXIO
|
2024-04-05 14:25:45 +02:00 |
|
