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Commit Graph

680 Commits

Author SHA1 Message Date
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
Francois Coppens
65974c50aa Added determinant to Fortran interface 2021-10-29 16:31:54 +02:00
vijay
c01e41f87a
Merge branch 'master' into wf_det_grad_cof 2021-10-29 09:55:34 +02:00
v1j4y
b5c6e1d126 Renamed qmckl_invert to qmckl_adjoint. #41 2021-10-29 08:45:23 +02:00
v1j4y
20b8f2822e Renamed qmckl_invert to qmckl_adjoint. #41 2021-10-29 08:45:14 +02:00
v1j4y
cd0db55f9d Added cutoff for the calculation of PE. #41 2021-10-29 08:44:53 +02:00
cc4382997a Improved autoconf scripts 2021-10-28 17:58:15 +02:00
v1j4y
ad9ae8daf9 Removed debug print from local energy. #41 2021-10-28 13:00:20 +02:00
v1j4y
1d9d6b0f65 Added getter for determinant of psi. #41 2021-10-27 14:00:04 +02:00
v1j4y
466bd8c171 Added proper indices to drift vector. #41 2021-10-27 00:26:44 +02:00
v1j4y
1a3d37633a Added dimensions to drift vector. #41 2021-10-27 00:23:46 +02:00
v1j4y
1869756ea4 Verified Local energy with QMC=Chem for Be2. #41 2021-10-26 19:13:20 +02:00
v1j4y
a49e9151e5 Added access function for adjoint matrix of determinant. #41 2021-10-25 21:51:27 +02:00
v1j4y
5ea5e83c6c fixed debug comment. #41 2021-10-25 19:25:13 +02:00
v1j4y
a94f446dd0 Removed debug print. #41 2021-10-25 19:12:48 +02:00
v1j4y
3f181fa596 Added dependency for MOs in determinant. #41 2021-10-25 19:11:03 +02:00