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 |
|
AbdAmmar
|
2989703835
|
Merge pull request #1 from QuantumPackage/dev-tc
Dev tc
|
2022-10-11 10:05:45 +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
|
b3f425f57e
|
Merge branch 'cleaning_dft' into dev-tc
|
2022-10-03 14:31:30 +02:00 |
|
eginer
|
d09e3e7308
|
minor modifs to merge
continuous-integration/drone/push Build is failing
|
2022-09-30 16:22:18 +02:00 |
|
eginer
|
7c1c761ea8
|
Merge branch 'AbdAmmar-dev' into cleaning_dft
|
2022-09-30 15:27:55 +02:00 |
|
eginer
|
49acd2e2bf
|
merged with Abdallah
|
2022-09-30 15:27:43 +02:00 |
|
|
447807623f
|
Merge pull request #210 from QuantumPackage/cleaning_dft
continuous-integration/drone/push Build is failing
Cleaning dft
|
2022-09-29 14:35:21 +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 |
|
|
34f996064e
|
Doc in qp_set_frozen_core
continuous-integration/drone/push Build is failing
|
2022-09-26 18:42:06 +02:00 |
|
eginer
|
d08bb098c4
|
set to 1.e-12 the threshold_nonsym_davidson by default
continuous-integration/drone/push Build is failing
|
2022-09-26 11:43:22 +02:00 |
|
eginer
|
8788e46049
|
added test in dav_non_hermit dav
|
2022-09-26 11:41:55 +02:00 |
|
|
14211f5c53
|
Merge branch 'master' into dev
|
2022-09-15 18:12:42 +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 |
|
|
d4dc02363e
|
Introducing slowly shells in basis
|
2022-09-14 18:25:11 +02:00 |
|