c4635e9296
Added qmckl_point
2022-01-20 01:50:54 +01:00
527b96e3df
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-01-17 16:11:51 +01:00
91946f3ec4
Added size_max to elec_coord
2022-01-17 16:09:41 +01:00
ba0c93d015
Bug in finalization of MO basis
2022-01-17 15:54:21 +01:00
vijay
bb83aa96f4
Bug Fix : Adjugate4 ( #56 )
...
* Added chameleon support.
* Fixed bug in adjugate4.
* Better call to adjugate function.
* Removed debug print.
2022-01-12 19:20:18 +01:00
74ee6f171f
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-01-08 16:04:20 +01:00
f7ce203db7
Fix makefiles
2022-01-08 16:04:04 +01:00
3083bf5e33
Null pointers
2022-01-08 15:42:40 +01:00
28dc3978f4
Fix warnings
2022-01-08 15:36:07 +01:00
1539a40dfe
Fix directory problem in Makefile
2022-01-08 15:18:38 +01:00
3b1acf08ca
Changed datadir intp docdir
2022-01-08 15:12:30 +01:00
1e829f1c0a
Update version of trexio
2022-01-08 15:04:50 +01:00
8abd24be0c
Update version of trexio
2022-01-08 15:02:50 +01:00
1b24d12fbb
Fixed install in Makefile
2022-01-07 14:22:23 +01:00
363e368ad6
Update CI
2022-01-06 19:06:31 +01:00
2c0dc5561b
Update CI
2022-01-06 19:04:34 +01:00
5f30bed2d1
Update CI
2022-01-06 19:01:19 +01:00
31e3ed9c41
Updated QMCkl for TREXIOv2.0
2022-01-06 18:54:31 +01:00
53e2e7bb05
All tests pass without trexio
2022-01-06 02:28:13 +01:00
d248a53ffa
Update qmckl_determinant
2022-01-06 01:04:20 +01:00
bd36ed0b48
Update qmckl_blas
2022-01-06 00:51:42 +01:00
5b6404db92
Cleaned AO file
2022-01-05 19:25:51 +01:00
1be1a99529
Documentation of Aos
2022-01-05 15:56:25 +01:00
531c1d4a2d
Added size argument to AO functions
2022-01-05 12:26:11 +01:00
74f6e85176
Merge branch 'master' into work
2022-01-05 08:58:30 +01:00
Evgeny Posenitskiy
12fc6533da
Fix TREXIO installation in the Verificarlo workflow ( #55 )
...
* specify CC and FC at configure time
* use verificarlo-c instead of verificarlo-f
* install TREXIO in ci_install.sh script
* use GNU compiler instead of verificarlo ones to build TREXIO
* install BLAS and LAPACK due to the recent change in configure of QMCkl
* Fix QMCkl pre-build issue
* move TREXIO installation back to .yml file and downgrade to v.1.1.0
* formatting .yml
2021-12-14 10:43:36 +01:00
ff25969349
Added Lapack for general determinants
2021-12-12 20:02:43 +01:00
01693b844c
Merge branch 'master' of github.com:TREX-CoE/qmckl
2021-12-12 11:29:19 +01:00
60356cdbbb
Removed DIR$
2021-12-12 11:28:57 +01:00
347b2153b5
Removed DIR$
2021-12-12 11:20:11 +01:00
3f9daae3d3
Updated example files
2021-12-10 23:04:51 +01:00
eb5bbdd146
Moved the Shermann-Morrison tests out of org-mode ( #53 )
2021-11-25 15:52:37 +01:00
e45325e25a
Fixing tests
2021-11-25 15:48:53 +01:00
e505f991df
Fixed generated.mk
2021-11-25 15:46:42 +01:00
18a2af8025
Fix tests
2021-11-25 15:29:47 +01:00
39787dc8bd
Merge branch 'master' into work
2021-11-25 15:22:26 +01:00
5abcd8c469
Moved the Shermann-Morrison tests out of org-mode
2021-11-25 15:21:44 +01:00
dc814dd34e
Moved the Shermann-Morrison tests out of org-mode
2021-11-25 15:16:55 +01:00
0c2ea40593
configure fixed in other directory
2021-11-17 17:41:21 +01:00
6a429eb981
Merge pull request #50 from fmgjcoppens/add_lds
...
Add support for rectangular matrixes to QMCkl/SMW kernels.
2021-11-17 14:12:29 +01:00
7d4292374f
Merge branch 'master' into add_lds
2021-11-17 14:07:47 +01:00
ec5a6baf4a
Merge pull request #42 from v1j4y/wf_det_grad_cof
...
Slater Determinant and Local Energy
2021-11-17 14:07:34 +01:00
f0779e4811
Merge branch 'master' into wf_det_grad_cof
2021-11-17 14:04:06 +01:00
8fec863631
Merge branch 'master' into add_lds
2021-11-17 14:03:24 +01:00
65495eb896
Improve configure
2021-11-09 18:59:46 +01:00
vijay
1852045be0
Merge branch 'master' into wf_det_grad_cof
2021-11-01 16:46:43 +01:00
4a63473eab
Automatic maintainer mode
2021-11-01 10:43:08 +01:00
vijay
fd4c19e68e
Merge branch 'master' into wf_det_grad_cof
2021-11-01 10:38:48 +01:00
970026c9a6
Removed QMCKL_DEVEL=1 in configure
2021-11-01 09:55:51 +01:00
Francois Coppens
2536c59432
Pass extra LDS parameter to allow for rectangular Slater matrices.
2021-10-29 16:32:12 +02:00
