AbdAmmar
|
43e9b8c687
|
modif in save for TC qmccchem
|
2022-12-22 17:53:31 +01:00 |
|
AbdAmmar
|
2684061402
|
merged with MANU
|
2022-12-22 14:56:27 +01:00 |
|
AbdAmmar
|
6c0fb305b9
|
Merge branch 'eginer-dev' into good-dev-tc
|
2022-12-22 14:53:15 +01:00 |
|
AbdAmmar
|
c731e5d627
|
Fixed Conf
|
2022-12-22 14:52:26 +01:00 |
|
AbdAmmar
|
eee1fe8673
|
prep for PR
|
2022-12-22 14:42:38 +01:00 |
|
AbdAmmar
|
3560133e9c
|
added explicit PROVIDE in F(3e)
|
2022-12-22 00:46:31 +01:00 |
|
AbdAmmar
|
8eecb342c9
|
fixed bug in AO Fock UHF
|
2022-12-21 14:10:39 +01:00 |
|
eginer
|
f7e58e4a63
|
added print_hmat and sparse_mat
|
2022-12-21 13:54:20 +01:00 |
|
AbdAmmar
|
76d502bd35
|
added UHF Fock matrices
|
2022-12-21 00:40:24 +01:00 |
|
eginer
|
a3bc5fd421
|
added the computation of 3-e term for energy in open-shell tc_scf
|
2022-12-20 00:07:52 +01:00 |
|
eginer
|
3f0326e6c2
|
fixed stupid bug in ao_many_one_e_ints/listj1b_sorted.irp.f
|
2022-12-16 00:05:51 +01:00 |
|
eginer
|
0b7c5fcb97
|
trying to optimize the most intensive part
|
2022-12-14 18:47:32 +01:00 |
|
eginer
|
a34653b5d1
|
improved the building of tc_grad_and_lapl_ao_test and #tc_grad_square_ao_test
|
2022-12-13 18:40:37 +01:00 |
|
eginer
|
23ec3ba18a
|
trying to prune grid points per AO couples
|
2022-12-12 16:49:31 +01:00 |
|
eginer
|
ce79917152
|
gain a factor 27 on tc_scf
|
2022-12-10 17:40:17 +01:00 |
|
eginer
|
5358bd9a61
|
working on the grad squared
|
2022-12-10 15:23:50 +01:00 |
|
AbdAmmar
|
441ed8ee6b
|
Merge pull request #4 from eginer/dev
Dev
|
2022-12-10 14:20:46 +01:00 |
|
AbdAmmar
|
d731e31934
|
fixed bug in vectorized integ
|
2022-12-10 14:14:45 +01:00 |
|
eginer
|
ee987554e7
|
minor modifs
|
2022-12-09 18:29:52 +01:00 |
|
eginer
|
7578ce3450
|
added test_int.irp.f
|
2022-12-09 18:19:10 +01:00 |
|
eginer
|
0f64565cc8
|
some conflicts fixed
|
2022-12-08 17:49:28 +01:00 |
|
Emmanuel Giner
|
2e94a6b1d8
|
Merge pull request #1 from AbdAmmar/good-dev-tc
Good dev tc
|
2022-12-08 17:46:30 +01:00 |
|
eginer
|
7ce04cdd6a
|
minor modifs
|
2022-12-08 17:44:40 +01:00 |
|
AbdAmmar
|
06a2f32b1d
|
fixed bugs + cleaning in TC-SCF DIIS
|
2022-12-08 00:35:40 +01:00 |
|
AbdAmmar
|
f2c3c72978
|
v0 of DIIS & level shift
|
2022-12-07 11:26:34 +01:00 |
|
eginer
|
5bd7b7ca6b
|
added grad2_jmu_manu.irp.f grad_lapl_jmu_manu.irp.f listj1b_sorted.irp.f
|
2022-12-05 12:49:38 +01:00 |
|
AbdAmmar
|
f6f1ca5fa4
|
opt-cg fixed bug
|
2022-12-05 01:30:37 +01:00 |
|
AbdAmmar
|
07c82cc7be
|
fixed bug opt-GTOs
|
2022-12-05 00:31:24 +01:00 |
|
AbdAmmar
|
d889e67146
|
opt-g added
|
2022-12-05 00:08:00 +01:00 |
|
eginer
|
354ba6cb28
|
working on test_int in tc_scf
|
2022-12-02 18:35:03 +01:00 |
|
|
|
8a41851233
|
Merge ssh://dragon.phys.p.lodz.pl:6010/~/qp2 into dev
continuous-integration/drone/push Build is failing
|
2022-12-02 12:11:17 +01:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
