|
|
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
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 |
|
|
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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 |
|
eginer
|
1c614a389b
|
it works
|
2022-10-24 17:59:28 +02:00 |
|
eginer
|
42b17e6e3f
|
moved the jastrow parameters to tc_keywords
|
2022-10-24 17:07:30 +02:00 |
|
eginer
|
8225dc2cda
|
it compiles again
continuous-integration/drone/push Build is failing
|
2022-10-24 12:22:19 +02:00 |
|
AbdAmmar
|
fccf2fe438
|
new jast added in QP
|
2022-10-21 23:27:51 +02:00 |
|
AbdAmmar
|
813f2c3601
|
Hij in bimo added
|
2022-10-20 15:48:34 +02:00 |
|
AbdAmmar
|
ad01d2b2e4
|
v0 of new Jast added
|
2022-10-20 12:00:06 +02:00 |
|
AbdAmmar
|
b13a315cc1
|
integrals over r2 tested
|
2022-10-17 17:51:46 +02:00 |
|
AbdAmmar
|
dbbae1f990
|
list2, list3, j1b, grad_j1, lapl_j1b ok
|
2022-10-17 10:55:53 +02:00 |
|
AbdAmmar
|
4f0a0f68fc
|
u grad u with j1b added
|
2022-10-13 22:02:22 +02:00 |
|
AbdAmmar
|
fce9db0fce
|
u^2 j1b^2 added
|
2022-10-13 20:48:26 +02:00 |
|
AbdAmmar
|
b913277daa
|
1st term of grad2 added
|
2022-10-13 19:22:12 +02:00 |
|
AbdAmmar
|
7a4f732e15
|
1st version of grad + lapl of Jmu_modif
|
2022-10-12 11:24:09 +02:00 |
|
AbdAmmar
|
6513358da3
|
merged with dev-tc
|
2022-10-11 11:03:10 +02:00 |
|
eginer
|
996c09d220
|
beginning to work on new jastrow
continuous-integration/drone/push Build is failing
|
2022-10-10 18:20:33 +02:00 |
|
eginer
|
70516c8c05
|
added fci_tc_bi
continuous-integration/drone/push Build is failing
|
2022-10-05 17:59:23 +02:00 |
|
eginer
|
ad0203c959
|
added tc_keywords and three_body_ints
|
2022-10-05 17:29:26 +02:00 |
|
eginer
|
57e592870c
|
added tc_bi_ortho
|
2022-10-05 17:01:27 +02:00 |
|
eginer
|
8c51af6c5a
|
added tc_scf
|
2022-10-05 16:04:49 +02:00 |
|
eginer
|
bdce53d8b1
|
added many files and did a lot of documentation for bi-ortho scf
continuous-integration/drone/push Build is failing
|
2022-10-05 00:05:22 +02:00 |
|
eginer
|
d09e3e7308
|
minor modifs to merge
continuous-integration/drone/push Build is failing
|
2022-09-30 16:22:18 +02:00 |
|
eginer
|
49acd2e2bf
|
merged with Abdallah
|
2022-09-30 15:27:43 +02:00 |
|
|
|
147fca7fea
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-09-29 14:35:34 +02:00 |
|
|
|
2a99a0709a
|
Merge pull request #209 from QuantumPackage/dev
continuous-integration/drone/push Build is failing
Dev
|
2022-09-29 14:35:01 +02:00 |
|
Abdallah Ammar
|
445ad0221f
|
Merge branch 'dev' of https://github.com/AbdAmmar/qp2 into dev
|
2022-09-29 11:35:15 +02:00 |
|
Abdallah Ammar
|
7597fe9f5b
|
prep tu git pull from olympe 2
|
2022-09-29 11:34:40 +02:00 |
|
AbdAmmar
|
09116900af
|
lr ok
|
2022-09-29 11:31:35 +02:00 |
|
eginer
|
8788e46049
|
added test in dav_non_hermit dav
|
2022-09-26 11:41:55 +02:00 |
|
|
|
4af93d7452
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-09-16 10:28:19 +02:00 |
|
v1j4y
|
7618a9202b
|
All tests are passing for N_Int == 1.
|
2022-09-15 21:41:10 +02:00 |
|
v1j4y
|
94253c2d36
|
Merge branch 'csf_verified' of ssh://github.com/v1j4y/qp2 into csf_verified
|
2022-09-15 19:18:28 +02:00 |
|
v1j4y
|
409aa82373
|
Doublet also works. Running tests.
|
2022-09-15 19:18:13 +02:00 |
|
|
|
71693637b6
|
Fix normalization in qp_edit
continuous-integration/drone/push Build is failing
|
2022-09-15 18:12:27 +02:00 |
|
|
|
1727f547f7
|
Fix normalization in qp_edit
|
2022-09-15 18:12:06 +02:00 |
|
|
|
4ebe39aaa5
|
Merge branch 'dev' into csf_verified
|
2022-09-15 11:06:02 +02:00 |
|
v1j4y
|
4583fa80b0
|
Fixed bug in AIJ container initialization for doublet.
|
2022-09-14 23:26:48 +02:00 |
|
|
|
d4dc02363e
|
Introducing slowly shells in basis
|
2022-09-14 18:25:11 +02:00 |
|
v1j4y
|
85db84df23
|
Triplet seems to be working. Doublet needs work.
|
2022-09-14 15:07:34 +02:00 |
|
AbdAmmar
|
e1739ecd35
|
dressing excited states: ok
|
2022-09-09 10:22:59 +02:00 |
|
AbdAmmar
|
40cb9e6f35
|
NEED dav ok
|
2022-09-07 15:54:47 +02:00 |
|
AbdAmmar
|
4665357587
|
dav_general NEED ok
|
2022-09-07 15:38:07 +02:00 |
|
AbdAmmar
|
5ee1c1cb43
|
dav_general NEED ok
|
2022-09-07 15:37:39 +02:00 |
|
AbdAmmar
|
089b9eb18a
|
dressing multi states
|
2022-09-07 15:03:13 +02:00 |
|
|
|
c8109a1f51
|
Fixing tests
continuous-integration/drone/push Build is passing
|
2022-08-29 15:45:09 +02:00 |
|
|
|
8dc2e3f5ff
|
Fixing tests
|
2022-08-29 15:34:48 +02:00 |
|
|
|
d7424f50df
|
Fixing tests
|
2022-08-29 15:32:36 +02:00 |
|
|
|
058cf26ae4
|
Update test values
|
2022-08-29 15:31:05 +02:00 |
|
|
|
0a254628e5
|
Update test values
|
2022-08-29 15:31:05 +02:00 |
|
|
|
121799148f
|
Fixed Dsyev failed with CSF
|
2022-08-29 15:21:10 +02:00 |
|
v1j4y
|
bda97b39d6
|
Working on LAPACK gramSchmidt. Not working with naive dgeqrf.
|
2022-07-09 09:00:29 +02:00 |
|
|
|
67a9960637
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-07-06 18:09:19 +02:00 |
|
eginer
|
4f610a49d6
|
Merge branch 'dev' into cleaning_dft
|
2022-07-06 13:49:31 +02:00 |
|
Abdallah Ammar
|
d919d6ce7d
|
forked v
|
2022-07-05 01:17:43 +02:00 |
|
eginer
|
17d20c6880
|
removed stupid bug in scf_utils/scf_density_matrix_ao.irp.f in the case of elec_beta_num==0
|
2022-06-30 18:02:04 +02:00 |
|
eginer
|
25201fc4be
|
added Abdallah's non hermit davidson
|
2022-06-29 17:46:27 +02:00 |
|
eginer
|
eb4d6f254f
|
added Abdallah's non hermit davidson
|
2022-06-29 17:44:04 +02:00 |
|
v1j4y
|
0394865bf6
|
Added timings.
|
2022-06-21 11:36:43 +02:00 |
|
v1j4y
|
2e9f539827
|
Fixed some bugs for S>0.
|
2022-06-20 19:55:44 +02:00 |
|
v1j4y
|
350067b5b3
|
S>0 runs. Need to check energy.
|
2022-06-18 17:31:44 +02:00 |
|
|
|
f1a9a22399
|
Improved truncate_wf
|
2022-06-18 15:54:59 +02:00 |
|
v1j4y
|
e27a2f4f18
|
Working on S > 0.
|
2022-06-18 12:24:30 +02:00 |
|
v1j4y
|
bb901fcada
|
Cleaning.
|
2022-06-17 22:44:34 +02:00 |
|
v1j4y
|
651b99b431
|
Removed debug allocate.
|
2022-06-17 22:43:16 +02:00 |
|
v1j4y
|
72a762c8e3
|
Frozen core is working !. Some cleaning in sigma-vector.
|
2022-06-17 22:41:20 +02:00 |
|
v1j4y
|
92be856e50
|
Frozen core is working.
|
2022-06-17 22:05:54 +02:00 |
|
eginer
|
d597033ef5
|
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2022-06-17 15:04:52 +02:00 |
|
eginer
|
a407d7e156
|
added test_ueg_self_contained.irp.f
|
2022-06-17 15:04:32 +02:00 |
|
v1j4y
|
a6859c072b
|
Working on frozen core for CFG-CI.
|
2022-06-17 11:05:27 +02:00 |
|
eginer
|
e99e976c22
|
added pbe_ueg_self_contained.irp.f
|
2022-06-15 19:39:01 +02:00 |
|
v1j4y
|
4064243da3
|
Update davidson guess for cfg.
|
2022-06-14 21:42:08 +02:00 |
|
vijay
|
8ba4afe455
|
Merge branch 'dev' into csf_verified
|
2022-06-14 18:40:04 +02:00 |
|
|
|
d11b7365cb
|
Update itermax with CSF
continuous-integration/drone/push Build is failing
|
2022-06-14 18:15:53 +02:00 |
|
|
|
f093592124
|
Update guess in CISD
|
2022-06-14 18:10:32 +02:00 |
|
v1j4y
|
14a0ff375a
|
Added missing file.
|
2022-06-14 12:51:35 +02:00 |
|
v1j4y
|
da9f676513
|
Fixed typo.
|
2022-06-14 11:34:37 +02:00 |
|
v1j4y
|
7e394e4a01
|
Removed debug print.
|
2022-06-14 11:32:26 +02:00 |
|
v1j4y
|
63e617221c
|
Added new file with CFG based sigma-vector.
|
2022-06-14 11:30:07 +02:00 |
|
v1j4y
|
6592f35daf
|
Activated cfg based davidson.
|
2022-06-14 11:29:41 +02:00 |
|
v1j4y
|
8a141ef25c
|
Removed debug print.
|
2022-06-14 11:29:16 +02:00 |
|
v1j4y
|
566a56d22f
|
Improved guess for csf davidson.
|
2022-06-14 11:29:02 +02:00 |
|
v1j4y
|
221b712854
|
Merge branch 'csf_verified' of https://github.com/v1j4y/qp2 into csf_verified
|
2022-06-14 00:10:15 +02:00 |
|
v1j4y
|
fddf6b7957
|
Sigma-vector works for multiple roots.
|
2022-06-14 00:09:49 +02:00 |
|
vijay
|
872ed7f283
|
Merge branch 'dev' into csf_verified
|
2022-06-13 16:27:30 +02:00 |
|
v1j4y
|
9b8a1f5a9e
|
Fixed bug in obtain_I_connected. Now energy is correct for NH cc-pvdz.
|
2022-06-13 16:21:08 +02:00 |
|
|
|
31572fddc3
|
Prepared CFG H.Psi for Vijay
continuous-integration/drone/push Build is failing
|
2022-06-10 14:28:55 +02:00 |
|
|
|
bc8a41fc6b
|
Merge pull request #208 from v1j4y/csf_openshell
CSF-CI Open-Shell debugging
|
2022-06-10 13:46:11 +02:00 |
|
|
|
389db7b4cb
|
Fixed max memory detection
|
2022-06-10 12:11:08 +02:00 |
|
|
|
a012a078cd
|
Change 1.d-32 into 1.d-20 in pseudo
|
2022-06-10 11:34:40 +02:00 |
|
|
|
5c66b316b9
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-06-10 09:43:51 +02:00 |
|
v1j4y
|
394a107e27
|
Rewrite counting N_CSFs.
|
2022-06-08 18:06:41 +02:00 |
|
|
|
cea413b00a
|
3-point extrapolation in tests
continuous-integration/drone/push Build is failing
|
2022-06-08 17:57:15 +02:00 |
|
v1j4y
|
6d48611edf
|
Cleaning of sigma-vector file.
|
2022-06-08 12:08:44 +02:00 |
|
|
|
6861cea2ac
|
Compiles with OCaml 4.13.1
|
2022-06-08 11:08:53 +02:00 |
|
|
|
60c0f6216a
|
Update tests
continuous-integration/drone/push Build is failing
|
2022-06-08 07:48:58 +02:00 |
|
v1j4y
|
a3200652ce
|
Debugging sigma-vector.
|
2022-06-06 21:40:53 +02:00 |
|
v1j4y
|
1c41bfdd17
|
Sigma-vector seems to be working.
|
2022-06-06 17:29:18 +02:00 |
|
v1j4y
|
48e48fbf16
|
Updated binary search and added cfg_somo_min.
|
2022-06-06 17:28:48 +02:00 |
|
v1j4y
|
abe662757e
|
Added bug fixes for open-shell.
|
2022-06-06 17:27:57 +02:00 |
|
v1j4y
|
e06ab2fd05
|
Open-Shell CSF: Fix bug in convertCSFtoDetBasis.
|
2022-06-06 15:23:25 +02:00 |
|
v1j4y
|
9b8ee6dd2d
|
Open-Shell CSF: Fix bug in build csftree.
|
2022-06-06 14:08:34 +02:00 |
|
v1j4y
|
4ccaa8f695
|
Open-Shell CSF: Fix bug in getbftodetfunction.
|
2022-06-06 13:41:29 +02:00 |
|
|
|
2f1a5e6618
|
Fix transition from new to old 4idx transformation
|
2022-05-27 19:00:06 +02:00 |
|
|
|
727815751c
|
DGEMM four-index transformation
continuous-integration/drone/push Build is failing
|
2022-05-25 19:35:53 +02:00 |
|
|
|
a52a084f58
|
Revert "Replaces psi_det_size by N_det"
continuous-integration/drone/push Build is failing
This reverts commit 6224e449ca.
|
2022-05-25 13:35:45 +02:00 |
|
|
|
ec39cad837
|
cisd(q) only if n_elec >= 4
|
2022-05-19 11:12:39 +02:00 |
|
|
|
7a67d69c0a
|
au to Debye
|
2022-05-19 11:12:20 +02:00 |
|
|
|
f4512851bf
|
provder for Ha to eV
|
2022-05-19 10:42:29 +02:00 |
|
|
|
62dbf11942
|
update au to eV
|
2022-05-19 10:28:05 +02:00 |
|
|
|
eda7ea7440
|
Removed docker files
continuous-integration/drone/push Build is failing
|
2022-05-16 13:48:23 +02:00 |
|
|
|
29c0dc2e2f
|
fix bug save_wavefunction_general
|
2022-05-13 18:50:54 +02:00 |
|
|
|
135082dd7d
|
duplication if N_det in OMP section
|
2022-05-13 18:07:40 +02:00 |
|
|
|
774a1309ae
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
continuous-integration/drone/push Build is failing
|
2022-05-13 10:17:28 +02:00 |
|
|
|
c5d623feb6
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-05-13 10:17:18 +02:00 |
|
|
|
1f81de5bd4
|
Additional check in run_selection_slave
|
2022-05-13 10:11:21 +02:00 |
|
|
|
bcb334afd2
|
Changed order of tests
|
2022-05-13 10:11:21 +02:00 |
|
|
|
eaf34675c2
|
another useless bitstring_to_list
|
2022-05-12 19:58:23 +02:00 |
|
|
|
6224e449ca
|
Replaces psi_det_size by N_det
|
2022-05-12 14:28:25 +02:00 |
|
