v1j4y
dcc5f09724
Fixed provider for local_energy. #41
2021-10-13 17:56:33 +02:00
v1j4y
ca5c332d85
Fixed initialization of det_adj and det_value matrices. #41
2021-10-13 16:55:12 +02:00
v1j4y
578bc43268
Fix tests for det_inv_matrix. #41
2021-10-13 16:44:19 +02:00
v1j4y
befc1a75fa
Fix bug in det_inv_matrix dimension. #41
2021-10-13 16:44:00 +02:00
vijay
19b4f93a0b
Merge branch 'master' into wf_det_grad_cof
2021-10-13 16:18:21 +02:00
v1j4y
ecac090e61
Added todo to merge with master. #41
2021-10-13 15:25:27 +02:00
8d190de55a
Merge pull request #27 from PurplePachyderm/master
...
Integration of Verificarlo CI
2021-10-13 15:03:50 +02:00
Aurélien Delval
3cf86817f4
Fix merge issue with qmckl_ao.org
2021-10-13 15:01:23 +02:00
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
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
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
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
vijay
f13d45f82f
Merge branch 'master' into master
2021-10-11 23:31:51 +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
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
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
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
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
v1j4y
2959281a10
Removed qmckl_blas_func header. #41
2021-10-11 10:04:27 +02:00
vijay
883774dba4
Merge branch 'master' into wf_det_grad_cof
2021-10-11 09:56:29 +02:00
François Coppens
8535e3c0b5
Merge pull request #43 from fmgjcoppens/fix_context_passing
...
Fix passing of context from Fortran interface to C. Not sure if this …
2021-10-10 16:24:43 +02:00
Francois Coppens
cd978e31d7
Repeated fixes for the rest of the kernels.
...
- Context no longer corrupted due to inconsistent interface
- No longer any need for manual explicit trailing underscore in the function names of the C-source to compensate for the unnecessary C-interface in fortran.
- All tests pass.
2021-10-09 22:23:12 +02:00
Francois Coppens
6437591b66
Fixed
...
- context (and other variables) passing between C-C. Can now passed by value.
- removed unnecessary Fortran C-interface; trailing underscore in C-function no longer necessary
- renamed C-function and Fortran-interface to C-function from qmckl_sherman_morrison_c_/qmckl_sherman_morrison to qmckl_sherman_morrison/qmckl_sherman_morrison
- removed unneccesary artificial pointer variables in qmckl_sherman_morrison and pass them by value.
2021-10-08 18:03:11 +02:00
v1j4y
3668851412
Improved calculation of MOs with one big dgemm. #41
2021-10-08 00:56:00 +02:00
