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Commit Graph

627 Commits

Author SHA1 Message Date
Aurélien Delval
c84deac647
Merge branch 'master' into master 2021-10-13 14:11:07 +02:00
Pablo de Oliveira Castro
9c2d01b33d
Typo in orgmode table 2021-10-13 13:19:35 +02:00
bae4692154
Merge pull request #47 from TREX-CoE/sherman-determinant
Sherman determinant
2021-10-13 12:17:11 +02:00
Pablo Oliveira
1859a2b6d7 Fix indentation 2021-10-13 12:03:18 +02:00
Pablo Oliveira
4f2e8b6d8e Update determinant in the SM+WB splitting versions 2021-10-13 11:55:20 +02:00
Pablo Oliveira
9ca88679f9 Update determinant in Woodbury 3x3 2021-10-13 10:51:42 +02:00
Pablo Oliveira
94e9b13963 Update determinant in Woodbury 2x2 and fix tests 2021-10-13 10:45:54 +02:00
Pablo Oliveira
b05390a273 Update determinant in qmckl_sherman_morrison 2021-10-13 10:31:24 +02:00
6afb78429a Added new test 2021-10-13 10:10:09 +02:00
Pablo de Oliveira Castro
7fdc1e8346
Merge branch 'master' into master 2021-10-13 09:32:31 +02:00
v1j4y
1efd6183d5 Fixed dimensions in tests. #41 2021-10-12 19:41:44 +02:00
v1j4y
713be68c2b Working on tests for determinant. #41 2021-10-12 18:55:34 +02:00
v1j4y
b53b4afeab Fixed bug in size of mo_index list. #41 2021-10-12 13:21:47 +02:00
v1j4y
2cf5366108 removed fermi_num. #41 2021-10-12 13:08:04 +02:00
v1j4y
8f550ab106 removed print. #41 2021-10-12 12:59:17 +02:00
v1j4y
eff9ed7954 Working on tests for determinants.#41 2021-10-12 12:58:53 +02:00
vijay
201e4e1315
Merge branch 'master' into wf_det_grad_cof 2021-10-12 12:02:24 +02:00
990cfd756e
Update test-build.yml 2021-10-12 11:48:48 +02:00
9f66bdc836
Update test-build.yml 2021-10-12 11:35:42 +02:00
6ac17bc76e
Merge pull request #46 from TREX-CoE/master
Update test-build.yml
2021-10-12 11:28:02 +02:00
b0fa668c77
Update test-build.yml 2021-10-12 11:25:05 +02:00
vijay
68b136ed43
Merge branch 'master' into wf_det_grad_cof 2021-10-12 08:28:01 +02:00
f9cca71b5f
Merge branch 'master' into trexio 2021-10-12 00:26:48 +02:00
db59021544
Install HDF5 for trexio 2021-10-12 00:17:14 +02:00
d17b0f88d1
Install trexio in GH actions 2021-10-12 00:15:38 +02:00
f43a4ebff8 Reading MOs from TREXIO. Modified MOs API 2021-10-12 00:10:01 +02:00
vijay
f13d45f82f
Merge branch 'master' into master 2021-10-11 23:31:51 +02:00
e620e78938 Basis read from trexio 2021-10-11 23:26:12 +02:00
v1j4y
5a875cbd2e Corrected merge. #41 2021-10-11 23:15:11 +02:00
vijay
db7ceaddba
Merge branch 'master' into wf_det_grad_cof 2021-10-11 23:02:09 +02:00
ecfe58a966 Fixed cppcheck in AOs 2021-10-11 22:53:50 +02:00
713008097a Merge branch 'master' into trexio 2021-10-11 22:43:39 +02:00
27b17b57eb
Merge pull request #44 from v1j4y/bug_fix_modims
Bug fix for modims.
2021-10-11 22:43:10 +02:00
v1j4y
7c58d89626 Implemented drift vector. #41 2021-10-11 21:40:54 +02:00
v1j4y
edc6e0a4f6 Added doc for the three energies. #41 2021-10-11 18:48:48 +02:00
v1j4y
1be1317210 Added local energy. #41 2021-10-11 18:39:18 +02:00
v1j4y
131e510291 Removed walk_num from MO dims. #41 2021-10-11 18:32:00 +02:00
v1j4y
faba6a0cdc Bug fix for modims. 2021-10-11 18:27:58 +02:00
97e5392f5f Added 1 function in trexio 2021-10-11 18:15:31 +02:00
v1j4y
5e67d1a0a2 Done potential energy. #41 2021-10-11 17:47:19 +02:00
v1j4y
9d542238e3 Finished KE. #41 2021-10-11 17:37:25 +02:00
5989eaac36 Added some functions for TREXIO basis 2021-10-11 17:35:40 +02:00
15d07b89a4 get functions in AO return error code 2021-10-11 17:35:15 +02:00
v1j4y
9722f09221 Add org file. #41 2021-10-11 16:12:14 +02:00
v1j4y
705af0b084 Working on local energy. #41 2021-10-11 16:06:23 +02:00
v1j4y
2b54d2bdf6 Added sign for V_en term. #41 2021-10-11 14:10:13 +02:00
890e2de57d Merge branch 'master' into trexio 2021-10-11 12:14:15 +02:00
0537b35536 Nucleus in trexio 2021-10-11 12:11:22 +02:00
v1j4y
88178c5efa Added electron and nucleus potential. #41 2021-10-11 11:34:42 +02:00
vijay
ccd179397b
Merge branch 'master' into master 2021-10-11 10:07:59 +02:00