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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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780832c103
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-10-28 19:45:53 +02:00 |
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da8469eb38
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-10-28 17:59:24 +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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vijay
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5824b2f240
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Merge branch 'master' into wf_det_grad_cof
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2021-10-17 19:43:53 +02:00 |
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d36810ce37
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Fix Fortran BLAS && -> .and.
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2021-10-17 17:57:15 +02:00 |
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v1j4y
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2cca7c00dd
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All functions look good. Need real tests. #41
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2021-10-15 14:38:44 +02:00 |
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v1j4y
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4e877810da
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Initialize local energy. #41
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2021-10-15 14:00:36 +02:00 |
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v1j4y
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fade372e02
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Added missing provider calls for ee_pot and en_pot. #41
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2021-10-15 13:48:48 +02:00 |
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v1j4y
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4167f2a1c1
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Added tests for ee_pot and en_pot. #41
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2021-10-15 13:05:50 +02:00 |
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v1j4y
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0928f9ea14
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Moved en_pot to electron. #41
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2021-10-15 12:44:37 +02:00 |
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6d3eb35b7f
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style for documentation
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2021-10-15 12:09:48 +02:00 |
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v1j4y
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df6a2ade60
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Fixed merge. #41
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2021-10-15 10:22:47 +02:00 |
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