|
|
284abacfdf
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-12-02 12:07:52 +01:00 |
|
Michal Hapka
|
1dd14b17e7
|
Added pivoted cholesky
|
2022-12-02 12:05:22 +01:00 |
|
v1j4y
|
f79ee5faa8
|
Fixed bugs in p q excitations.
|
2022-12-02 11:30:05 +01:00 |
|
|
|
e9166599ad
|
added sleep 1 at the end of qp_run
|
2022-12-02 11:26:36 +01:00 |
|
|
|
cc0f226979
|
Make qp take into account all LIB files of modules
continuous-integration/drone/push Build is failing
|
2022-12-01 16:49:53 +01:00 |
|
|
|
f8b7ad5516
|
Restored -mkl=parallel
|
2022-12-01 16:27:47 +01:00 |
|
|
|
3bf3860ee8
|
Added possibility to have FCFLAGS file
|
2022-12-01 11:40:20 +01:00 |
|
|
|
74daac0dfb
|
Fix trexio compilation bug
continuous-integration/drone/push Build is failing
|
2022-11-30 11:41:18 +01:00 |
|
|
|
5aaf9b31ba
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
continuous-integration/drone/push Build is failing
|
2022-11-30 10:20:10 +01:00 |
|
|
|
bfc090ff16
|
Merge dev
|
2022-11-30 10:18:41 +01:00 |
|
|
|
0a0b266eb7
|
Merge pull request #223 from Ydrnan/qp2_add
continuous-integration/drone/push Build is failing
Change coupling parameters ROHF
|
2022-11-29 15:28:33 +01:00 |
|
|
|
0b27f42c96
|
Change coupling parameters ROHF
|
2022-11-29 15:24:26 +01:00 |
|
|
|
5576bb6ccd
|
Fixed ProgressBar
|
2022-11-29 12:06:24 +01:00 |
|
|
|
0f1f5a8cdd
|
Merging with master
|
2022-11-29 11:54:12 +01:00 |
|
AbdAmmar
|
a11de84bcd
|
cycle + vec is slower
|
2022-11-26 00:45:10 +01:00 |
|
AbdAmmar
|
98f9592b8b
|
vec Anthony + fixed bugs + cycle
|
2022-11-25 23:54:33 +01:00 |
|
v1j4y
|
6b1c85bec0
|
Merge branch 'csf_verified' of ssh://github.com/v1j4y/qp2 into csf_verified
|
2022-11-23 13:58:52 +01:00 |
|
v1j4y
|
677c6a6324
|
Remove double comment.
|
2022-11-23 13:58:32 +01:00 |
|
|
|
7c52335c85
|
Removed EZFIO-created files
continuous-integration/drone/push Build is failing
|
2022-11-23 12:24:54 +01:00 |
|
|
|
d870cb7a87
|
Merge branch 'dev' into good-dev-tc
|
2022-11-23 12:24:18 +01:00 |
|
|
|
9a7f4a4e57
|
Updated gitignore in ocaml
|
2022-11-23 12:23:00 +01:00 |
|
|
|
febf89f301
|
Restored ocaml changes present in dev
|
2022-11-23 12:19:48 +01:00 |
|
|
|
f2f82d3f0a
|
Merge branch 'good-dev-tc' of github.com:QuantumPackage/qp2 into good-dev-tc
|
2022-11-23 12:14:55 +01:00 |
|
|
|
bec30cc258
|
Fix radix sort
|
2022-11-23 12:14:33 +01:00 |
|
vijay
|
b5774b0a7c
|
Merge branch 'dev' into csf_verified
|
2022-11-23 12:13:44 +01:00 |
|
v1j4y
|
57bb5ed4dd
|
Remove orthoqr csf.
|
2022-11-23 12:10:22 +01:00 |
|
v1j4y
|
f2f9b9ffd0
|
Working on csf nint.
|
2022-11-22 17:56:29 +01:00 |
|
v1j4y
|
1fbbaf58a5
|
Fix iand for csf.
|
2022-11-21 17:04:03 +01:00 |
|
eginer
|
a810457eee
|
Merge branch 'good-dev-tc' of https://github.com/QuantumPackage/qp2 into good-dev-tc
continuous-integration/drone/push Build is failing
|
2022-11-21 15:33:29 +01:00 |
|
eginer
|
6ea05c8adc
|
minor modifs for complicated cases in tc_scf
|
2022-11-21 15:33:02 +01:00 |
|
AbdAmmar
|
2bc1d5af9b
|
Merge branch 'QuantumPackage-good-dev-tc' into good-dev-tc
|
2022-11-21 14:37:34 +01:00 |
|
AbdAmmar
|
a048f1048a
|
fixed conflict
|
2022-11-21 14:37:04 +01:00 |
|
AbdAmmar
|
eb37b83763
|
cycle in integ added
|
2022-11-21 10:38:42 +01:00 |
|
|
|
dddd409008
|
Vectorizing integrals.
continuous-integration/drone/push Build is failing
|
2022-11-21 02:13:43 +01:00 |
|
|
|
80b01d5947
|
Vectorized int2_u2_j1b2
|
2022-11-20 23:18:16 +01:00 |
|
|
|
49cc53e919
|
Fixed OpenMP
|
2022-11-20 23:07:43 +01:00 |
|
|
|
86b4ff44d9
|
Vectorized int2_grad1u2_grad2u2_j1b2
|
2022-11-20 22:50:14 +01:00 |
|
|
|
768e1ac5d8
|
Vectorizing integrals
|
2022-11-20 22:29:58 +01:00 |
|
|
|
76eeade4d5
|
Vectorizing integrals
|
2022-11-20 19:27:23 +01:00 |
|
|
|
c1bdfe7e93
|
Starting to transpose
|
2022-11-20 17:23:07 +01:00 |
|
|
|
23979d9112
|
Added final_grid_points_transp
|
2022-11-20 14:47:42 +01:00 |
|
|
|
b2f79e2581
|
Vectorizing numerical integrals
|
2022-11-20 14:17:41 +01:00 |
|
|
|
9035ac7774
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-11-20 02:40:19 +01:00 |
|
|
|
e3a91d7823
|
Merge branch 'good-dev-tc' of github.com:QuantumPackage/qp2 into good-dev-tc
|
2022-11-19 17:08:09 +01:00 |
|
eginer
|
fb87d3f012
|
added the 3body contribution in the energy for TCSCF
continuous-integration/drone/push Build is failing
|
2022-11-19 17:07:21 +01:00 |
|
|
|
50057251a7
|
Fixed type error in localization
|
2022-11-19 16:44:04 +01:00 |
|
|
|
5da97f2fbb
|
Fixed merge
|
2022-11-19 16:16:47 +01:00 |
|
|
|
2798183c6d
|
Removed labels in loc.f
|
2022-11-19 16:16:04 +01:00 |
|
|
|
8245c7b3f7
|
Revert 63a74c8
|
2022-11-19 15:47:04 +01:00 |
|
|
|
1a708bcb81
|
Merge branch 'dev' into good-dev-tc
|
2022-11-19 15:26:05 +01:00 |
|
