Evgeny Posenitskiy
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7b716dc059
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formatting .yml
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2021-12-13 13:35:21 +01:00 |
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Evgeny Posenitskiy
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9259af5552
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move TREXIO installation back to .yml file and downgrade to v.1.1.0
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2021-12-13 13:34:56 +01:00 |
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Evgeny Posenitskiy
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f664b8cca6
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Fix QMCkl pre-build issue
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2021-12-13 13:24:44 +01:00 |
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Evgeny Posenitskiy
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69e1f0d78f
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install BLAS and LAPACK due to the recent change in configure of QMCkl
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2021-12-13 12:41:34 +01:00 |
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Evgeny Posenitskiy
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d7b3c6225d
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use GNU compiler instead of verificarlo ones to build TREXIO
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2021-12-13 12:30:48 +01:00 |
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Evgeny Posenitskiy
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c11403dff2
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install TREXIO in ci_install.sh script
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2021-12-13 11:24:08 +01:00 |
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Evgeny Posenitskiy
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3a2a949899
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use verificarlo-c instead of verificarlo-f
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2021-12-13 11:11:32 +01:00 |
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Evgeny Posenitskiy
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bd7f0a6efa
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specify CC and FC at configure time
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2021-12-13 10:57:45 +01:00 |
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ff25969349
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Added Lapack for general determinants
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2021-12-12 20:02:43 +01:00 |
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01693b844c
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-12-12 11:29:19 +01:00 |
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60356cdbbb
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Removed DIR$
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2021-12-12 11:28:57 +01:00 |
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eb5bbdd146
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Moved the Shermann-Morrison tests out of org-mode (#53)
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2021-11-25 15:52:37 +01:00 |
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e45325e25a
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Fixing tests
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2021-11-25 15:48:53 +01:00 |
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e505f991df
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Fixed generated.mk
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2021-11-25 15:46:42 +01:00 |
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18a2af8025
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Fix tests
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2021-11-25 15:29:47 +01:00 |
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39787dc8bd
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Merge branch 'master' into work
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2021-11-25 15:22:26 +01:00 |
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5abcd8c469
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Moved the Shermann-Morrison tests out of org-mode
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2021-11-25 15:21:44 +01:00 |
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dc814dd34e
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Moved the Shermann-Morrison tests out of org-mode
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2021-11-25 15:16:55 +01:00 |
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0c2ea40593
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configure fixed in other directory
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2021-11-17 17:41:21 +01:00 |
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6a429eb981
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Merge pull request #50 from fmgjcoppens/add_lds
Add support for rectangular matrixes to QMCkl/SMW kernels.
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2021-11-17 14:12:29 +01:00 |
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7d4292374f
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Merge branch 'master' into add_lds
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2021-11-17 14:07:47 +01:00 |
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ec5a6baf4a
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Merge pull request #42 from v1j4y/wf_det_grad_cof
Slater Determinant and Local Energy
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2021-11-17 14:07:34 +01:00 |
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f0779e4811
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Merge branch 'master' into wf_det_grad_cof
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2021-11-17 14:04:06 +01:00 |
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8fec863631
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Merge branch 'master' into add_lds
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2021-11-17 14:03:24 +01:00 |
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65495eb896
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Improve configure
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2021-11-09 18:59:46 +01:00 |
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vijay
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1852045be0
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Merge branch 'master' into wf_det_grad_cof
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2021-11-01 16:46:43 +01:00 |
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4a63473eab
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Automatic maintainer mode
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2021-11-01 10:43:08 +01:00 |
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vijay
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fd4c19e68e
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Merge branch 'master' into wf_det_grad_cof
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2021-11-01 10:38:48 +01:00 |
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970026c9a6
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Removed QMCKL_DEVEL=1 in configure
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2021-11-01 09:55:51 +01:00 |
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Francois Coppens
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2536c59432
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Pass extra LDS parameter to allow for rectangular Slater matrices.
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2021-10-29 16:32:12 +02:00 |
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Francois Coppens
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65974c50aa
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Added determinant to Fortran interface
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2021-10-29 16:31:54 +02:00 |
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vijay
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c01e41f87a
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Merge branch 'master' into wf_det_grad_cof
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2021-10-29 09:55:34 +02:00 |
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v1j4y
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b5c6e1d126
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Renamed qmckl_invert to qmckl_adjoint. #41
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2021-10-29 08:45:23 +02:00 |
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v1j4y
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20b8f2822e
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Renamed qmckl_invert to qmckl_adjoint. #41
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2021-10-29 08:45:14 +02:00 |
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v1j4y
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cd0db55f9d
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Added cutoff for the calculation of PE. #41
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2021-10-29 08:44:53 +02:00 |
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cc4382997a
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Improved autoconf scripts
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2021-10-28 17:58:15 +02:00 |
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v1j4y
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ad9ae8daf9
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Removed debug print from local energy. #41
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2021-10-28 13:00:20 +02:00 |
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v1j4y
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1d9d6b0f65
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Added getter for determinant of psi. #41
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2021-10-27 14:00:04 +02:00 |
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v1j4y
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466bd8c171
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Added proper indices to drift vector. #41
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2021-10-27 00:26:44 +02:00 |
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v1j4y
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1a3d37633a
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Added dimensions to drift vector. #41
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2021-10-27 00:23:46 +02:00 |
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v1j4y
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1869756ea4
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Verified Local energy with QMC=Chem for Be2. #41
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2021-10-26 19:13:20 +02:00 |
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v1j4y
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a49e9151e5
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Added access function for adjoint matrix of determinant. #41
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2021-10-25 21:51:27 +02:00 |
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v1j4y
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5ea5e83c6c
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fixed debug comment. #41
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2021-10-25 19:25:13 +02:00 |
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v1j4y
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a94f446dd0
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Removed debug print. #41
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2021-10-25 19:12:48 +02:00 |
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v1j4y
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3f181fa596
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Added dependency for MOs in determinant. #41
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2021-10-25 19:11:03 +02:00 |
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v1j4y
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e2a9f9d7bb
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Fixed bug in mo_vgl where ao_vgl was not given as dependency. #41
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2021-10-25 18:45:06 +02:00 |
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v1j4y
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e80c8d51ed
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Added AO Normalization in trexio read. #41
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2021-10-25 15:29:08 +02:00 |
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v1j4y
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a2e420e9a5
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fixed blas . #41
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2021-10-21 19:49:47 +02:00 |
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v1j4y
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9c68623e0e
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Merge branch 'wf_det_grad_cof' of https://github.com/v1j4y/qmckl into wf_det_grad_cof
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2021-10-19 11:37:54 +02:00 |
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v1j4y
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b8886fee28
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Removed walk_num from local energy mo_vgl. #41
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2021-10-19 11:37:46 +02:00 |
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