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 |
|
eginer
|
71104f081e
|
cisd(SC)2 with davidson
|
2022-11-08 00:18:48 +01:00 |
|
eginer
|
cfcb02745b
|
Merge branch 'good-dev-tc' of https://github.com/QuantumPackage/qp2 into good-dev-tc
|
2022-11-07 22:21:33 +01:00 |
|
eginer
|
8e921bec66
|
working on sc2
|
2022-11-07 22:21:18 +01:00 |
|
|
|
2aca8aa166
|
ezfio.cfg
|
2022-11-07 18:39:54 +01:00 |
|
|
|
cada90b675
|
update doc 2
|
2022-11-06 00:40:11 +01:00 |
|
|
|
65202688cc
|
update doc 1
|
2022-11-06 00:39:32 +01:00 |
|
|
|
ea73b5de7d
|
update doc loc
|
2022-11-05 16:47:00 +01:00 |
|
|
|
700041dfc3
|
Doc
|
2022-11-05 16:17:46 +01:00 |
|
|
|
f77d52cbd4
|
mo_localization file.irp.f
|
2022-11-05 16:08:36 +01:00 |
|
|
|
833999dfbb
|
init commit mo_localization
|
2022-11-05 16:06:39 +01:00 |
|
|
|
25c868f7dc
|
remove trash
|
2022-11-05 13:48:50 +01:00 |
|
|
|
d985189ad6
|
file.irp.f
|
2022-11-05 13:48:17 +01:00 |
|
|
|
c656d68621
|
init commit trust region
|
2022-11-05 13:46:50 +01:00 |
|
AbdAmmar
|
d70fb23c9a
|
Merge pull request #2 from QuantumPackage/good-dev-tc
Good dev tc
|
2022-11-03 19:09:47 +01:00 |
|
eginer
|
10b602c503
|
three body terms in TCSCF work for energy gradients but not for the print of energy
|
2022-11-03 18:53:44 +01:00 |
|
eginer
|
67c08c4089
|
naive version of three e fock matrix works for closed shell
|
2022-11-03 18:14:08 +01:00 |
|
AbdAmmar
|
b1a34e2ed7
|
fixed conflicts
|
2022-11-03 16:23:32 +01:00 |
|
eginer
|
392b5436c2
|
foct_tc_mo_tot is OK
|
2022-11-03 16:15:39 +01:00 |
|
v1j4y
|
a1f1b513ed
|
Remove debug printing and fix compilation issue.
|
2022-11-03 15:40:05 +01:00 |
|
v1j4y
|
3e44e79be5
|
Deactive qr also in CFG utils function.
|
2022-11-03 15:38:05 +01:00 |
|
v1j4y
|
90f78a9b78
|
Remove QR for CSFs because it does not work.
|
2022-11-03 15:36:07 +01:00 |
|
v1j4y
|
347f716294
|
Working on fixing n_int.
|
2022-11-03 15:29:57 +01:00 |
|
|
|
05be0276f0
|
2 by 2 diag
|
2022-11-03 14:30:30 +01:00 |
|
|
|
df6bde9282
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-11-01 17:03:48 +01:00 |
|
|
|
a1bf11620d
|
Merge pull request #187 from v1j4y/csf_verified
CSF-CIPSI with native Sigma-Vector in CFG basis
|
2022-11-01 17:03:15 +01:00 |
|
|
|
7ac20eb88c
|
Merge branch 'master' into dev
|
2022-11-01 14:26:41 +01:00 |
|
|
|
d387ee549a
|
Fix compilation with gfortran
|
2022-11-01 10:21:36 +01:00 |
|
AbdAmmar
|
8bed36e93e
|
merged version: ok
|
2022-10-31 19:14:27 +01:00 |
|
eginer
|
0bea180fc6
|
removed the angle minimization after the diagonalization of tc mat
|
2022-10-30 12:20:30 +01:00 |
|
eginer
|
e0650db8b1
|
tc natorb are ok with good thresholds and all
|
2022-10-30 11:32:22 +01:00 |
|
eginer
|
1e2f8ab44f
|
adapted the tc_natorb with block diagonalization
|
2022-10-29 20:07:33 +02:00 |
|
eginer
|
c7dd091b63
|
split tc_prop.irp.f into tc_natorb.irp.f
|
2022-10-29 18:53:25 +02:00 |
|
eginer
|
39d770686f
|
moved the block diagonalization in utils/block_diag_degen.irp.f
|
2022-10-29 18:42:46 +02:00 |
|
eginer
|
861f0f9461
|
added a diagonalization by block, doing some cleaning
|
2022-10-29 18:39:30 +02:00 |
|
eginer
|
315f2582f6
|
minor modifs
|
2022-10-28 15:48:14 +02:00 |
|
eginer
|
0b7fe4e184
|
mino rmodifs
|
2022-10-28 14:30:30 +02:00 |
|
eginer
|
20e46cab61
|
removed
|
2022-10-28 13:31:37 +02:00 |
|
eginer
|
f00c234782
|
changed threshold in src/non_hermit_dav/biorthog.irp.f
|
2022-10-28 13:24:50 +02:00 |
|
eginer
|
877d1e621a
|
fixed stupid bug in angle
|
2022-10-27 18:38:26 +02:00 |
|
eginer
|
41d8fa2f0e
|
minor modifs
|
2022-10-27 14:08:41 +02:00 |
|
eginer
|
b8ab476bf0
|
minor modifs
|
2022-10-27 14:04:12 +02:00 |
|
eginer
|
228df587d0
|
minor modifs
|
2022-10-27 13:57:07 +02:00 |
|
eginer
|
c2a8a17572
|
minor modifs the minimize_tc_angles routines
|
2022-10-27 13:21:53 +02:00 |
|
eginer
|
a402d509a9
|
added the possibility to do maxovl in TC SCF
|
2022-10-26 20:39:48 +02:00 |
|
eginer
|
854f40ffe2
|
changed the default threshold_davidson for non sym
|
2022-10-26 19:06:04 +02:00 |
|
eginer
|
d1c0180a07
|
added systematic rotation at the endof tc_scf
|
2022-10-26 19:03:44 +02:00 |
|
eginer
|
3b6f7fa387
|
solved the rotation
|
2022-10-26 18:38:27 +02:00 |
|
eginer
|
9716ee2b66
|
working on rotate
|
2022-10-26 18:32:08 +02:00 |
|
eginer
|
6436bfc9c8
|
added print_angle_tc_orb.irp.f
|
2022-10-26 13:29:39 +02:00 |
|
eginer
|
f5b0ba2e26
|
changed thresholds
|
2022-10-24 22:14:36 +02:00 |
|
eginer
|
32875d4ab1
|
added iterations_tc
|
2022-10-24 21:15:10 +02:00 |
|
eginer
|
7d509dff61
|
added cipsi_tc_bi_ortho
|
2022-10-24 21:14:31 +02:00 |
|
eginer
|
db02a9c865
|
added non_hermit_dav
|
2022-10-24 21:13:27 +02:00 |
|
eginer
|
6ed74608a6
|
added davidson_keywords
|
2022-10-24 21:12:12 +02:00 |
|
eginer
|
7ebc9da4ce
|
added cosgtos_ao_int
|
2022-10-24 21:10:56 +02:00 |
|
