v1j4y
|
0f600519cb
|
Fixed bugs in obtain I.
|
2022-12-19 13:54:34 +01:00 |
|
v1j4y
|
6f86f05e7f
|
Removed test code.
|
2022-12-19 13:53:55 +01:00 |
|
v1j4y
|
c3c61d4ba1
|
Removed debug print.
|
2022-12-19 13:51:55 +01:00 |
|
|
|
24e813c48b
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
continuous-integration/drone/push Build is failing
|
2022-12-17 03:19:01 +01:00 |
|
|
|
feb55d1e66
|
Fixed LIB
|
2022-12-17 03:18:58 +01:00 |
|
v1j4y
|
2e0c96fd6b
|
Fixed bug in calculation of Nsomo_J.
|
2022-12-16 16:02:00 +01:00 |
|
v1j4y
|
bc69ac42b1
|
restore dimension of alphsIcfg.
|
2022-12-16 15:01:13 +01:00 |
|
v1j4y
|
a6e844ad61
|
Looks like CIS is working.
|
2022-12-16 13:29:59 +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 |
|
v1j4y
|
bb0c3e391c
|
Fixed act_bitmask.
|
2022-12-15 18:54:47 +01:00 |
|
v1j4y
|
5622b9790d
|
Fixed some bugs. Diagonal energy is OK. Some bugs still present.
|
2022-12-15 17:15:30 +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 |
|
v1j4y
|
f291078945
|
Fixed bug in config CI.
|
2022-12-10 17:11:19 +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 |
|
v1j4y
|
4b3b6300ef
|
Working on obtain I for alpha.
|
2022-12-10 11:36:12 +01:00 |
|
Peter Reinhardt
|
5dcf28bb3a
|
Added ordering of psi_det_sorted_bit
continuous-integration/drone/push Build is failing
|
2022-12-09 20:06:27 +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 |
|
|
|
adac3d69c2
|
Merge pull request #227 from Ydrnan/qp2_add
continuous-integration/drone/push Build is failing
typo doc rohf
|
2022-12-08 16:13:50 +01:00 |
|
|
|
e9e829daa3
|
typo doc rohf
|
2022-12-08 15:51:44 +01:00 |
|
AbdAmmar
|
06a2f32b1d
|
fixed bugs + cleaning in TC-SCF DIIS
|
2022-12-08 00:35:40 +01:00 |
|
|
|
050ee3af5d
|
Revert sort from C quicksort
continuous-integration/drone/push Build is failing
|
2022-12-07 18:19:38 +01:00 |
|
|
|
d5fb21fe12
|
Merge pull request #225 from AbdAmmar/good-dev-tc
Good dev tc
|
2022-12-07 18:16:58 +01:00 |
|
AbdAmmar
|
f2c3c72978
|
v0 of DIIS & level shift
|
2022-12-07 11:26:34 +01:00 |
|
|
|
3839f05ba0
|
Unused variable
continuous-integration/drone/push Build is failing
|
2022-12-07 09:53:48 +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 |
|
v1j4y
|
0234e46e1b
|
Fixed alphalist.
|
2022-12-04 00:25:15 +01:00 |
|
eginer
|
354ba6cb28
|
working on test_int in tc_scf
|
2022-12-02 18:35:03 +01:00 |
|
|
|
f274641c2a
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-12-02 13:56:50 +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 |
|
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 |
|
