eginer
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1c614a389b
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it works
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2022-10-24 17:59:28 +02:00 |
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eginer
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42b17e6e3f
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moved the jastrow parameters to tc_keywords
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2022-10-24 17:07:30 +02:00 |
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eginer
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8225dc2cda
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it compiles again
continuous-integration/drone/push Build is failing
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2022-10-24 12:22:19 +02:00 |
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AbdAmmar
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fccf2fe438
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new jast added in QP
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2022-10-21 23:27:51 +02:00 |
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AbdAmmar
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813f2c3601
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Hij in bimo added
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2022-10-20 15:48:34 +02:00 |
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AbdAmmar
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ad01d2b2e4
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v0 of new Jast added
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2022-10-20 12:00:06 +02:00 |
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AbdAmmar
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b13a315cc1
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integrals over r2 tested
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2022-10-17 17:51:46 +02:00 |
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|
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2234050bf7
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Cleaning OCaml
continuous-integration/drone/push Build is failing
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2022-10-17 14:00:29 +02:00 |
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AbdAmmar
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dbbae1f990
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list2, list3, j1b, grad_j1, lapl_j1b ok
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2022-10-17 10:55:53 +02:00 |
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AbdAmmar
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4f0a0f68fc
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u grad u with j1b added
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2022-10-13 22:02:22 +02:00 |
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AbdAmmar
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fce9db0fce
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u^2 j1b^2 added
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2022-10-13 20:48:26 +02:00 |
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AbdAmmar
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b913277daa
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1st term of grad2 added
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2022-10-13 19:22:12 +02:00 |
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AbdAmmar
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7a4f732e15
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1st version of grad + lapl of Jmu_modif
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2022-10-12 11:24:09 +02:00 |
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AbdAmmar
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6513358da3
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merged with dev-tc
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2022-10-11 11:03:10 +02:00 |
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AbdAmmar
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2989703835
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Merge pull request #1 from QuantumPackage/dev-tc
Dev tc
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2022-10-11 10:05:45 +02:00 |
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eginer
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996c09d220
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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 |
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eginer
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70516c8c05
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added fci_tc_bi
continuous-integration/drone/push Build is failing
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2022-10-05 17:59:23 +02:00 |
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eginer
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ad0203c959
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added tc_keywords and three_body_ints
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2022-10-05 17:29:26 +02:00 |
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eginer
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57e592870c
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added tc_bi_ortho
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2022-10-05 17:01:27 +02:00 |
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eginer
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8c51af6c5a
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added tc_scf
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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
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2022-10-05 00:05:22 +02:00 |
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eginer
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b3f425f57e
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Merge branch 'cleaning_dft' into dev-tc
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2022-10-03 14:31:30 +02:00 |
|
eginer
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d09e3e7308
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minor modifs to merge
continuous-integration/drone/push Build is failing
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2022-09-30 16:22:18 +02:00 |
|
eginer
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7c1c761ea8
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Merge branch 'AbdAmmar-dev' into cleaning_dft
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2022-09-30 15:27:55 +02:00 |
|
eginer
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49acd2e2bf
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merged with Abdallah
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2022-09-30 15:27:43 +02:00 |
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147fca7fea
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-09-29 14:35:34 +02:00 |
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|
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447807623f
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Merge pull request #210 from QuantumPackage/cleaning_dft
continuous-integration/drone/push Build is failing
Cleaning dft
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2022-09-29 14:35:21 +02:00 |
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|
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2a99a0709a
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Merge pull request #209 from QuantumPackage/dev
continuous-integration/drone/push Build is failing
Dev
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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 |
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|
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34f996064e
|
Doc in qp_set_frozen_core
continuous-integration/drone/push Build is failing
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2022-09-26 18:42:06 +02:00 |
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eginer
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d08bb098c4
|
set to 1.e-12 the threshold_nonsym_davidson by default
continuous-integration/drone/push Build is failing
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2022-09-26 11:43:22 +02:00 |
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eginer
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8788e46049
|
added test in dav_non_hermit dav
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2022-09-26 11:41:55 +02:00 |
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|
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4af93d7452
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-09-16 10:28:19 +02:00 |
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v1j4y
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7618a9202b
|
All tests are passing for N_Int == 1.
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2022-09-15 21:41:10 +02:00 |
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v1j4y
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94253c2d36
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Merge branch 'csf_verified' of ssh://github.com/v1j4y/qp2 into csf_verified
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2022-09-15 19:18:28 +02:00 |
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v1j4y
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409aa82373
|
Doublet also works. Running tests.
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2022-09-15 19:18:13 +02:00 |
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14211f5c53
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Merge branch 'master' into dev
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2022-09-15 18:12:42 +02:00 |
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71693637b6
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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
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Fix normalization in qp_edit
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2022-09-15 18:12:06 +02:00 |
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4ebe39aaa5
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Merge branch 'dev' into csf_verified
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2022-09-15 11:06:02 +02:00 |
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v1j4y
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4583fa80b0
|
Fixed bug in AIJ container initialization for doublet.
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2022-09-14 23:26:48 +02:00 |
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|
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d4dc02363e
|
Introducing slowly shells in basis
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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 |
|
eginer
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78e7c0543a
|
added new davidson threshold
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2022-09-12 21:19:32 +02:00 |
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AbdAmmar
|
e1739ecd35
|
dressing excited states: ok
|
2022-09-09 10:22:59 +02:00 |
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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 |
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AbdAmmar
|
5ee1c1cb43
|
dav_general NEED ok
|
2022-09-07 15:37:39 +02:00 |
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