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d387ee549a
|
Fix compilation with gfortran
continuous-integration/drone/push Build is failing
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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
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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
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2022-10-29 20:07:33 +02:00 |
|
eginer
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c7dd091b63
|
split tc_prop.irp.f into tc_natorb.irp.f
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2022-10-29 18:53:25 +02:00 |
|
eginer
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39d770686f
|
moved the block diagonalization in utils/block_diag_degen.irp.f
|
2022-10-29 18:42:46 +02:00 |
|
eginer
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861f0f9461
|
added a diagonalization by block, doing some cleaning
|
2022-10-29 18:39:30 +02:00 |
|
eginer
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315f2582f6
|
minor modifs
continuous-integration/drone/push Build is failing
|
2022-10-28 15:48:14 +02:00 |
|
eginer
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0b7fe4e184
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mino rmodifs
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2022-10-28 14:30:30 +02:00 |
|
eginer
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20e46cab61
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removed
|
2022-10-28 13:31:37 +02:00 |
|
eginer
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f00c234782
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changed threshold in src/non_hermit_dav/biorthog.irp.f
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2022-10-28 13:24:50 +02:00 |
|
eginer
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877d1e621a
|
fixed stupid bug in angle
continuous-integration/drone/push Build is failing
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2022-10-27 18:38:26 +02:00 |
|
eginer
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41d8fa2f0e
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minor modifs
|
2022-10-27 14:08:41 +02:00 |
|
eginer
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b8ab476bf0
|
minor modifs
|
2022-10-27 14:04:12 +02:00 |
|
eginer
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228df587d0
|
minor modifs
|
2022-10-27 13:57:07 +02:00 |
|
eginer
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c2a8a17572
|
minor modifs the minimize_tc_angles routines
|
2022-10-27 13:21:53 +02:00 |
|
eginer
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a402d509a9
|
added the possibility to do maxovl in TC SCF
|
2022-10-26 20:39:48 +02:00 |
|
eginer
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854f40ffe2
|
changed the default threshold_davidson for non sym
continuous-integration/drone/push Build is failing
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2022-10-26 19:06:04 +02:00 |
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eginer
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d1c0180a07
|
added systematic rotation at the endof tc_scf
|
2022-10-26 19:03:44 +02:00 |
|
eginer
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3b6f7fa387
|
solved the rotation
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2022-10-26 18:38:27 +02:00 |
|
eginer
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9716ee2b66
|
working on rotate
continuous-integration/drone/push Build is failing
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2022-10-26 18:32:08 +02:00 |
|
eginer
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6436bfc9c8
|
added print_angle_tc_orb.irp.f
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2022-10-26 13:29:39 +02:00 |
|
eginer
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f5b0ba2e26
|
changed thresholds
continuous-integration/drone/push Build is failing
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2022-10-24 22:14:36 +02:00 |
|
eginer
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32875d4ab1
|
added iterations_tc
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2022-10-24 21:15:10 +02:00 |
|
eginer
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7d509dff61
|
added cipsi_tc_bi_ortho
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2022-10-24 21:14:31 +02:00 |
|
eginer
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db02a9c865
|
added non_hermit_dav
|
2022-10-24 21:13:27 +02:00 |
|
eginer
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6ed74608a6
|
added davidson_keywords
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2022-10-24 21:12:12 +02:00 |
|
eginer
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7ebc9da4ce
|
added cosgtos_ao_int
|
2022-10-24 21:10:56 +02:00 |
|
eginer
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1c614a389b
|
it works
|
2022-10-24 17:59:28 +02:00 |
|
eginer
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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 |
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AbdAmmar
|
b913277daa
|
1st term of grad2 added
|
2022-10-13 19:22:12 +02:00 |
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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
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996c09d220
|
beginning to work on new jastrow
continuous-integration/drone/push Build is failing
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2022-10-10 18:20:33 +02:00 |
|
eginer
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70516c8c05
|
added fci_tc_bi
continuous-integration/drone/push Build is failing
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2022-10-05 17:59:23 +02:00 |
|
eginer
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ad0203c959
|
added tc_keywords and three_body_ints
|
2022-10-05 17:29:26 +02:00 |
|
eginer
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57e592870c
|
added tc_bi_ortho
|
2022-10-05 17:01:27 +02:00 |
|
eginer
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8c51af6c5a
|
added tc_scf
|
2022-10-05 16:04:49 +02:00 |
|
eginer
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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
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d09e3e7308
|
minor modifs to merge
continuous-integration/drone/push Build is failing
|
2022-09-30 16:22:18 +02:00 |
|
eginer
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49acd2e2bf
|
merged with Abdallah
|
2022-09-30 15:27:43 +02:00 |
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147fca7fea
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-09-29 14:35:34 +02:00 |
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|
|
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
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8788e46049
|
added test in dav_non_hermit dav
|
2022-09-26 11:41:55 +02:00 |
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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 |
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v1j4y
|
409aa82373
|
Doublet also works. Running tests.
|
2022-09-15 19:18:13 +02:00 |
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|
|
71693637b6
|
Fix normalization in qp_edit
continuous-integration/drone/push Build is failing
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2022-09-15 18:12:27 +02:00 |
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1727f547f7
|
Fix normalization in qp_edit
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2022-09-15 18:12:06 +02:00 |
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4ebe39aaa5
|
Merge branch 'dev' into csf_verified
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2022-09-15 11:06:02 +02:00 |
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v1j4y
|
4583fa80b0
|
Fixed bug in AIJ container initialization for doublet.
|
2022-09-14 23:26:48 +02:00 |
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|
|
d4dc02363e
|
Introducing slowly shells in basis
|
2022-09-14 18:25:11 +02:00 |
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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 |
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|
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c8109a1f51
|
Fixing tests
continuous-integration/drone/push Build is passing
|
2022-08-29 15:45:09 +02:00 |
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8dc2e3f5ff
|
Fixing tests
|
2022-08-29 15:34:48 +02:00 |
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|
|
d7424f50df
|
Fixing tests
|
2022-08-29 15:32:36 +02:00 |
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|
|
058cf26ae4
|
Update test values
|
2022-08-29 15:31:05 +02:00 |
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|
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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 |
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67a9960637
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-07-06 18:09:19 +02:00 |
|
eginer
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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
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25201fc4be
|
added Abdallah's non hermit davidson
|
2022-06-29 17:46:27 +02:00 |
|
eginer
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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
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d597033ef5
|
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2022-06-17 15:04:52 +02:00 |
|
eginer
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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
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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 |
|
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d11b7365cb
|
Update itermax with CSF
continuous-integration/drone/push Build is failing
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2022-06-14 18:15:53 +02:00 |
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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 |
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6224e449ca
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Replaces psi_det_size by N_det
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2022-05-12 14:28:25 +02:00 |
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687fa9472a
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Update drone config
continuous-integration/drone/push Build was killed
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2022-05-12 12:04:32 +02:00 |
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185f3a500c
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Fixed tests for Drone CI
continuous-integration/drone/push Build was killed
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2022-05-12 11:48:40 +02:00 |
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7df3287241
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Fix bug introduced by 57527c94a2
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2022-05-12 10:12:36 +02:00 |
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e15dceaa10
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new format for pt2
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2022-05-11 12:59:58 +02:00 |
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57527c94a2
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update binom_func to avoid .999...
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2022-05-05 17:26:41 +02:00 |
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abac06299c
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update i_H_j
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2022-05-05 16:22:44 +02:00 |
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be6c230f52
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Accelerated PT2 by removing sort
continuous-integration/drone/push Build is failing
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2022-05-01 21:42:20 +02:00 |
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f168b885db
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Removed IPP dependency with intel using C quicksort
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2022-05-01 14:43:21 +02:00 |
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7cd6b13805
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C quicksort
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2022-05-01 14:27:16 +02:00 |
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57b47807fa
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Added CIS_read
continuous-integration/drone/push Build is failing
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2022-04-21 14:27:36 +02:00 |
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c99bc33a4f
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Merge branch 'master' into dev
continuous-integration/drone/push Build was killed
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2022-04-14 01:15:32 +02:00 |
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a1ed2282fa
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Adjust tests
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2022-04-13 19:54:14 +02:00 |
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8d304f19e3
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Merge pull request #198 from kossoski/dev
Dev
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2022-04-13 18:47:05 +02:00 |
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3762409767
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Fixed ref values for tests
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2022-04-13 17:58:24 +02:00 |
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8cbabc6494
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Fixed ref values for tests
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2022-04-13 13:40:04 +02:00 |
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kossoski
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62c28db6da
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correction
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2022-04-13 13:32:14 +02:00 |
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kossoski
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69138a2d25
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Hierarchy CI
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2022-04-13 13:25:39 +02:00 |
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d8cc3b6840
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-04-12 14:14:43 +02:00 |
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52c460367d
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fix error pt2
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2022-04-11 13:55:00 +02:00 |
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e6d0835657
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fix error pt2 from det already in the wf
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2022-04-08 17:21:03 +02:00 |
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bd74e84bb1
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Merge pull request #195 from Ydrnan/bugfix
Fix psi_det_size
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2022-04-05 16:28:34 +02:00 |
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e3e4036921
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Fix psi_det_size
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2022-04-05 16:15:51 +02:00 |
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Emmanuel Giner
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a99cfc82aa
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Merge pull request #193 from QuantumPackage/dev
Dev
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2022-03-28 23:46:42 +02:00 |
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511a80e062
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add excitation energies in eV
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2022-03-28 20:08:35 +02:00 |
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eginer
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900e010395
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Merge branch 'dev' into cleaning_dft
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2022-03-28 16:49:04 +02:00 |
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eginer
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db08b90945
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added save_wf_unormalized
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2022-03-28 16:48:24 +02:00 |
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1dac2bd9b2
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Merge pull request #192 from Ydrnan/qp2_dev
csf fix segfault
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2022-03-28 16:43:32 +02:00 |
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1274efa367
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-03-25 15:29:32 +01:00 |
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10446b66bd
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Minor change
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2022-03-25 15:29:28 +01:00 |
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1a890a78df
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dsqrt
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2022-03-25 09:32:56 +01:00 |
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e63fa3fdd5
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Fixed tooth_width=0.0
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2022-03-25 09:30:43 +01:00 |
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bda8951042
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remove print
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2022-03-24 16:18:51 +01:00 |
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8a759e6a94
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csf remove do while loops
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2022-03-24 16:14:31 +01:00 |
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22b28fc774
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csf fix segfault
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2022-03-22 10:49:39 +01:00 |
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7da10a66cf
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output print dipole for n_states >= 1 + read_wf true
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2022-03-16 11:42:26 +01:00 |
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44d953b47c
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Merge pull request #190 from Ydrnan/qp2_dev
dipole moments x,y,z
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2022-03-16 10:26:33 +01:00 |
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cf96b74b52
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Remove debug
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2022-03-16 10:26:18 +01:00 |
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6b0162e229
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dipole moments x,y,z
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2022-03-15 16:25:21 +01:00 |
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199a48c98d
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-03-10 11:41:32 +01:00 |
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27dc0c06ae
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Optimize PT2
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2022-03-10 00:55:23 +01:00 |
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416ff24ff4
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Fixed previous commit
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2022-03-09 10:40:30 +01:00 |
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25c50aab59
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Improving PT2
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2022-03-09 10:23:27 +01:00 |
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0c8f5e5f0b
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Accelerating PT2 again
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2022-03-08 23:43:29 +01:00 |
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6b118362df
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Accelerating PT2 again
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2022-03-08 23:30:13 +01:00 |
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cef2ab8a91
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Accelerated PT2
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2022-03-08 11:24:17 +01:00 |
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3d63d39df8
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Merge pull request #189 from QuantumPackage/cleaning_dft
frozen core unset
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2022-03-07 16:41:35 +01:00 |
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12cbde2289
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-02-23 17:56:29 +01:00 |
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Emmanuel Giner
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173ea9eab1
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minor modifs in print_wf.irp.f
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2022-02-15 11:02:39 +01:00 |
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v1j4y
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c6acad0b0a
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Trying to fix csf.
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2022-02-08 00:01:08 +01:00 |
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7770e4df58
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Fixing CSF
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2022-02-07 23:34:09 +01:00 |
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64d80fd273
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Fix CSF
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2022-02-07 11:02:54 +01:00 |
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753399f40c
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Fix CSF
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2022-02-07 10:58:57 +01:00 |
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v1j4y
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c0178a11ea
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Working on csf sigma vector verification.
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2022-02-04 16:27:06 +01:00 |
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27ef2ff39f
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Fix Davidson
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2022-02-04 15:01:08 +01:00 |
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d428b721b2
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FIxed bug in CSF
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2022-02-04 11:09:33 +01:00 |
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dc42b639af
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Minor changes
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2022-01-28 20:50:10 +01:00 |
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d84e3fa236
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Dressed davidson with CSF
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2022-01-28 20:16:01 +01:00 |
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Emmanuel Giner
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a65902aa33
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fixed bug in Laplacians
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2022-01-25 18:20:03 +01:00 |
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Emmanuel Giner
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188ccf0d06
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removed bug in subroutine of dav_general_mat
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2022-01-20 20:10:50 +01:00 |
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5e7978304d
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Documentation
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2022-01-11 11:25:48 +01:00 |
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bc71a23ffb
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Bug in molden + bug in print
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2022-01-04 12:53:34 +01:00 |
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2a98378fca
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Fix basis bugs when working on trexio
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2021-12-30 14:43:14 +01:00 |
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c6261aa99f
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Conflicts:
external/qp2-dependencies
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2021-12-20 19:12:14 +01:00 |
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Emmanuel Giner
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043543bc15
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merged the threshold_sav
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2021-12-17 18:32:35 +01:00 |
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Emmanuel Giner
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9d0e7c7034
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moved a subroutine from determinant to bitmask
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2021-12-17 18:15:47 +01:00 |
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b2cb796d90
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Removed debug prints
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2021-12-10 18:43:05 +01:00 |
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f2e3a12c05
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Updated constant PT2 selection
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2021-12-10 14:35:28 +01:00 |
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41f9c8ea6b
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Fixed OpenMP bug in selection (slave_large)
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2021-12-08 01:47:18 +01:00 |
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dc43924aa6
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Cleaning
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2021-12-07 22:53:28 +01:00 |
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13eee57e67
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Update for TREXIOv2
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2021-12-07 19:30:32 +01:00 |
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3b3f7a7de9
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Added truncate_wf
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2021-12-05 22:45:50 +01:00 |
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fc7c8313e3
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Fixed bug in det-csf provider
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2021-12-03 15:30:31 +01:00 |
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bd6ccc6b92
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Added psi_csf_coef
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2021-12-03 14:49:17 +01:00 |
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FiletoRodriguez
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8c52190648
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added src/tools/save_natorb_no_ref.irp.f
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2021-11-30 15:35:19 +01:00 |
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4318b0a04b
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OpenMP nested merged
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2021-11-29 10:39:34 +01:00 |
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3d3751fc78
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-11-29 10:06:43 +01:00 |
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ba51208ac2
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Merge pull request #179 from Ydrnan/master
OpenMP nested
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2021-11-29 10:06:07 +01:00 |
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691d8957dc
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Changed ci_threshold into save_threshold
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2021-11-26 12:50:26 +01:00 |
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fbfcc98f41
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Added save_wavefunction_truncated(ci_threshold)
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2021-11-25 14:46:20 +01:00 |
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082b32b24f
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remove comments
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2021-11-23 10:33:37 +01:00 |
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991c198220
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davidson with IRPF90 flags for multiple levels omp
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2021-11-19 22:53:05 +01:00 |
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0a4aec9f5e
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script test, omp flag
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2021-11-19 22:39:59 +01:00 |
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62cb153126
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cleaner test version
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2021-11-19 12:01:37 +01:00 |
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d997b807e4
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update errror message
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2021-11-19 11:06:26 +01:00 |
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612f5a5e9c
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add a test to check if omp works on multiple levels
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2021-11-19 09:57:04 +01:00 |
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243315ae7c
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TEST, file has to be removed after
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2021-11-18 14:55:17 +01:00 |
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d521bfaa6f
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test comp flags
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2021-11-18 14:54:34 +01:00 |
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3d478029e8
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test intel bug
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2021-11-18 09:20:03 +01:00 |
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14d69c1cdd
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Merge branch 'master' into dev
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2021-11-18 09:06:00 +01:00 |
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d6542e62a3
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Fix floating-point exception
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2021-11-17 09:02:26 +01:00 |
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a5fdccfb97
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Portability
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2021-11-17 00:47:36 +01:00 |
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FiletoRodriguez
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5b67fbd810
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2021-11-09 15:48:58 +01:00 |
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FiletoRodriguez
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af169a4e3c
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Added grad_rho
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2021-11-09 15:48:49 +01:00 |
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Emmanuel Giner
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bb5becf120
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removed stupid assert
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2021-11-05 15:17:39 +01:00 |
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Emmanuel Giner
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18bb5ee917
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added davidson for diagonal dress
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2021-10-29 11:44:37 +02:00 |
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Emmanuel Giner
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b195699050
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added H_matrix_diag_all_dets
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2021-10-28 15:19:45 +02:00 |
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Emmanuel Giner
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fccd7e2d1a
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reput the sort.irp.f
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2021-10-26 20:49:48 +02:00 |
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Emmanuel Giner
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1f0c48023d
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dav_double_dress_ext_rout.irp.f
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2021-10-26 19:11:04 +02:00 |
|
Emmanuel Giner
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699f655b89
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added int grad
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2021-10-25 10:35:22 +02:00 |
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Fileto Rodriguez
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416cd45d7a
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added mu of r grad_rho
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2021-10-22 12:18:01 +02:00 |
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Emmanuel Giner
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8a7d6444ab
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removed some stuffs to clean the CIPSI module
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2021-10-18 08:56:25 +02:00 |
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fa4cb043ee
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-10-12 16:01:27 +02:00 |
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b5da98c415
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Add ao_first_of_shell for trexio
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2021-10-12 16:01:16 +02:00 |
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Emmanuel Giner
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2125cd69ab
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added mu(rsc)
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2021-10-07 23:05:43 +02:00 |
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Emmanuel Giner
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0c7c8513b1
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added the possibility to have a mu(r) in the functionals
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2021-10-07 17:37:24 +02:00 |
|
