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 )
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* 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
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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
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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
v1j4y
e2a9f9d7bb
Fixed bug in mo_vgl where ao_vgl was not given as dependency. #41
2021-10-25 18:45:06 +02:00
v1j4y
e80c8d51ed
Added AO Normalization in trexio read. #41
2021-10-25 15:29:08 +02:00
v1j4y
a2e420e9a5
fixed blas . #41
2021-10-21 19:49:47 +02:00
v1j4y
9c68623e0e
Merge branch 'wf_det_grad_cof' of https://github.com/v1j4y/qmckl into wf_det_grad_cof
2021-10-19 11:37:54 +02:00
v1j4y
b8886fee28
Removed walk_num from local energy mo_vgl. #41
2021-10-19 11:37:46 +02:00
vijay
5824b2f240
Merge branch 'master' into wf_det_grad_cof
2021-10-17 19:43:53 +02:00
