eginer
|
cb8bef2ecd
|
added gradients of mu_mf
|
2024-07-24 12:43:20 +02:00 |
|
eginer
|
a0140b9b0a
|
added mu_of_r_mean_field.irp.f
|
2024-07-24 12:20:16 +02:00 |
|
eginer
|
4af118c4e6
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-07-16 17:44:58 +02:00 |
|
eginer
|
31028f8979
|
fixed some weird dependencies in TC, introduced an AO cholesky 2e function
|
2024-07-16 17:44:48 +02:00 |
|
eginer
|
6985d4d549
|
the casscf does not work with mo optimization ...
|
2024-07-12 18:25:17 +02:00 |
|
|
|
cbe4400a30
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-07-12 17:59:41 +02:00 |
|
eginer
|
228796cff5
|
split the mo_optimization into mo_optimizatio_utils and mo_optimization
|
2024-07-12 17:41:15 +02:00 |
|
|
|
4a9a11c630
|
GPU acceleration compute_tc_int
|
2024-07-12 17:32:41 +02:00 |
|
eginer
|
d7bf334fc0
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-07-12 16:20:12 +02:00 |
|
eginer
|
505d10084c
|
Choleskization of the CASSCF
|
2024-07-12 16:19:53 +02:00 |
|
|
|
d1ef3e178f
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-07-12 15:05:17 +02:00 |
|
eginer
|
56450ed043
|
introduced functions mimicking the arrays
|
2024-07-11 19:09:20 +02:00 |
|
eginer
|
31ec3ace05
|
correct transformation of cholesky vectors on the NO basis
|
2024-07-11 14:22:27 +02:00 |
|
eginer
|
d219dc1026
|
beginning to put cholesky in CASSCF
|
2024-07-11 13:57:28 +02:00 |
|
|
|
f5cf674d7b
|
Fix link stage for intel gpus
|
2024-07-09 23:04:22 +02:00 |
|
|
|
e4ad73a87e
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-07-09 22:28:08 +02:00 |
|
|
|
6c275d54ef
|
Fix intent
|
2024-07-09 22:14:19 +02:00 |
|
|
|
44b8e22e7a
|
Fixed sycl
|
2024-07-09 22:02:13 +02:00 |
|
|
|
dd9c6dcc03
|
Introducing dpcpp
|
2024-07-09 21:12:10 +02:00 |
|
|
|
9ad69bb27d
|
GPU accelerated CCSD
|
2024-07-09 03:27:54 +02:00 |
|
|
|
f09e91cb22
|
Working on CCSD GPU
|
2024-07-09 02:59:26 +02:00 |
|
|
|
5b1e5f84e6
|
Working on r2
|
2024-07-04 14:52:09 +02:00 |
|
|
|
a788426aa5
|
Working on r2
|
2024-07-04 12:01:16 +02:00 |
|
|
|
7ceb8fdcca
|
Finished r1
|
2024-07-03 18:24:13 +02:00 |
|
|
|
d686972988
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-07-03 16:13:17 +02:00 |
|
|
|
2f8e7bd4f7
|
Updated to read CHolesky MO integrals from TREXIO
|
2024-07-03 15:32:38 +02:00 |
|
|
|
cc09f8c61a
|
Minor changes in Cholesky
|
2024-07-03 14:52:20 +02:00 |
|
|
|
6dfa8f8b32
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-07-03 14:50:14 +02:00 |
|
|
|
92fe3a6f84
|
Working on r1
|
2024-07-02 18:36:19 +02:00 |
|
|
|
447cdcd907
|
Working on r1
|
2024-07-02 17:22:41 +02:00 |
|
|
|
2bead959d0
|
Fxied GPU interface for gfortran
|
2024-07-02 13:58:19 +02:00 |
|
|
|
44a7729f65
|
H_ finished in CCSD
|
2024-07-01 19:00:27 +02:00 |
|
|
|
d3c1994c64
|
H_vv
|
2024-07-01 18:04:48 +02:00 |
|
|
|
860121d404
|
H_oo on GPU
|
2024-06-29 02:59:51 +02:00 |
|
|
|
b467bef6dd
|
Forgot file
|
2024-06-28 21:37:14 +02:00 |
|
|
|
c7df9a72cc
|
Fixing again actions
|
2024-06-28 21:32:04 +02:00 |
|
|
|
a5f4f0516e
|
Fixing compile
|
2024-06-28 17:40:01 +02:00 |
|
|
|
85b1035cfb
|
Working on CCSD
|
2024-06-28 17:33:08 +02:00 |
|
|
|
d3d89022bc
|
Move GPU modules to plugins
|
2024-06-28 16:51:23 +02:00 |
|
|
|
caec518384
|
Added Nvidia module
|
2024-06-28 14:53:48 +02:00 |
|
|
|
fa6d141949
|
Introducing GPU in CCSD
|
2024-06-27 15:45:52 +02:00 |
|
|
|
6c02ac0f0b
|
Separated gpu and gpu_arch
|
2024-06-27 12:07:48 +02:00 |
|
|
|
5d80cb7b2d
|
Separated gpu and gpu_arch
|
2024-06-27 12:06:06 +02:00 |
|
|
|
a9d2f0e188
|
Working on TC ints. Not well tested
|
2024-06-26 17:55:56 +02:00 |
|
|
|
dd75250bb6
|
Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into dev-stable
|
2024-06-26 15:50:07 +02:00 |
|
Abdallah Ammar
|
1d0bac25d0
|
v0
|
2024-06-26 15:31:44 +02:00 |
|
|
|
a2f4bc218d
|
GPU acceleration selection in configure
|
2024-06-26 13:44:45 +02:00 |
|
Abdallah Ammar
|
646607ada4
|
1st commit
|
2024-06-26 11:15:30 +02:00 |
|
AbdAmmar
|
0c9245d1b3
|
Merge pull request #37 from QuantumPackage/dev-stable
Dev stable
|
2024-06-26 08:27:56 +02:00 |
|
|
|
7e45c517d9
|
Introducing gpu_x86
|
2024-06-25 18:32:44 +02:00 |
|
