v1j4y
|
16913557ca
|
Fixed bugs. Looks like S=1 Nint>1 is also working.
|
2022-12-19 13:56:27 +01:00 |
|
v1j4y
|
82409885de
|
Fixed some bugs in generating alphs.
|
2022-12-19 13:55:20 +01:00 |
|
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 |
|
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
|
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 |
|
|
|
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
|
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
|
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
|
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 |
|
|
|
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
|
2022-11-30 11:41:18 +01:00 |
|
|
|
5aaf9b31ba
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-11-30 10:20:10 +01:00 |
|
|
|
bfc090ff16
|
Merge dev
|
2022-11-30 10:18:41 +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 |
|
|
|
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
|
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
|
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.
|
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 |
|
|
|
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
|
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 |
|
|
|
780dfec88f
|
Merge commit 'd387ee5' into good-dev-tc
|
2022-11-19 15:05:59 +01:00 |
|
|
|
63a74c8afa
|
fix old fortran
|
2022-11-19 14:50:54 +01:00 |
|
eginer
|
23c0ccdd67
|
implemented the new version of TC 3e fock operator
|
2022-11-18 18:01:15 +01:00 |
|
eginer
|
8bafde48ed
|
fock_a_tot_3e_bi_orth_new work
|
2022-11-18 17:54:33 +01:00 |
|
eginer
|
c91b0b21fb
|
fock_three_bi_ortho_new_new.irp.f is ok
|
2022-11-17 19:14:25 +01:00 |
|
eginer
|
20676f37e8
|
it works
|
2022-11-17 18:28:48 +01:00 |
|
eginer
|
5825152f96
|
improving
|
2022-11-17 17:28:03 +01:00 |
|
eginer
|
88050f2091
|
rewritting things
|
2022-11-17 17:13:58 +01:00 |
|
eginer
|
d2c6aff47d
|
first trial works
|
2022-11-17 16:58:08 +01:00 |
|
eginer
|
ba7ab7f8ee
|
beginning to optimize the 3-e potential
|
2022-11-17 16:46:58 +01:00 |
|
|
|
099c4385d1
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-11-10 19:09:08 +01:00 |
|
eginer
|
6c41a9f07d
|
threshold in new jastrow int
|
2022-11-10 17:02:36 +01:00 |
|
|
|
a119d5943b
|
option to use or not trust region + hessian
|
2022-11-10 09:31:33 +01:00 |
|
|
|
0f6572bde1
|
mat to vec index
|
2022-11-08 15:34:10 +01:00 |
|
|
|
ebd0cf1d9a
|
vec_to_mat_index
|
2022-11-08 11:59:02 +01:00 |
|
|
|
14841c5a6f
|
remove debug
|
2022-11-08 10:20:59 +01:00 |
|
|
|
d827a909c4
|
pi.h
|
2022-11-08 10:15:47 +01:00 |
|
eginer
|
e2fe9169c1
|
diagonalization before starting tc cisd(SC)2
|
2022-11-08 00:25:41 +01:00 |
|
