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31e3ed9c41
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Updated QMCkl for TREXIOv2.0
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2022-01-06 18:54:31 +01:00 |
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53e2e7bb05
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All tests pass without trexio
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2022-01-06 02:28:13 +01:00 |
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d248a53ffa
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Update qmckl_determinant
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2022-01-06 01:04:20 +01:00 |
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bd36ed0b48
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Update qmckl_blas
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2022-01-06 00:51:42 +01:00 |
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5b6404db92
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Cleaned AO file
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2022-01-05 19:25:51 +01:00 |
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1be1a99529
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Documentation of Aos
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2022-01-05 15:56:25 +01:00 |
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531c1d4a2d
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Added size argument to AO functions
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2022-01-05 12:26:11 +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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60356cdbbb
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Removed DIR$
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2021-12-12 11:28:57 +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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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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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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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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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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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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vijay
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5a44ce39c2
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Merge branch 'master' into wf_det_grad_cof
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2021-10-15 07:57:17 +02:00 |
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7538a879fc
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Fix documentation
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2021-10-14 21:57:28 +02:00 |
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1a713455f8
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Fixed DGEMM
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2021-10-14 21:53:00 +02:00 |
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284145be65
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-10-14 21:44:02 +02:00 |
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2587a046de
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Fixed #48
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2021-10-14 21:40:14 +02:00 |
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f8e80b2113
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Remove unused variables
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2021-10-14 18:54:48 +02:00 |
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acb034e88b
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Remove annoying warning in debug
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2021-10-14 18:53:31 +02:00 |
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v1j4y
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c3f0348f6a
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Fixed merge. #41
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2021-10-14 17:27:25 +02:00 |
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vijay
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07033b9b55
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Merge branch 'master' into wf_det_grad_cof
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2021-10-14 17:20:23 +02:00 |
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1e8e91b61b
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Minor changes in mo
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2021-10-14 16:45:40 +02:00 |
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86c8187d7e
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Fix broken builds
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2021-10-14 16:32:58 +02:00 |
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c4467abb28
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Merge branch 'master' into trexio
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2021-10-14 10:52:35 +02:00 |
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4e36bba278
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Fixed distcheck with updated trexio
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2021-10-14 10:50:51 +02:00 |
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v1j4y
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ed5ec3c729
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Fixed ctx passing in e_pot. #41
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2021-10-13 18:27:04 +02:00 |
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v1j4y
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64b30dc10e
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Added elec date for en_pot. #41
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2021-10-13 18:26:45 +02:00 |
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v1j4y
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cff6b8a47a
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Added dimension of en_pot in definition. #41
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2021-10-13 18:21:59 +02:00 |
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v1j4y
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a6e625016c
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Added provider to repulsion in e_pot. #41
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2021-10-13 18:13:13 +02:00 |
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v1j4y
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ca61af7a3d
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Added providers for ee_pot and en_pot for e_pot. #41
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2021-10-13 18:07:15 +02:00 |
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v1j4y
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7bf52f0e01
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Fixed provider for potential energy. #41
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2021-10-13 18:02:28 +02:00 |
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v1j4y
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dcc5f09724
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Fixed provider for local_energy. #41
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2021-10-13 17:56:33 +02:00 |
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v1j4y
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ca5c332d85
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Fixed initialization of det_adj and det_value matrices. #41
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2021-10-13 16:55:12 +02:00 |
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v1j4y
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578bc43268
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Fix tests for det_inv_matrix. #41
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2021-10-13 16:44:19 +02:00 |
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v1j4y
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befc1a75fa
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Fix bug in det_inv_matrix dimension. #41
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2021-10-13 16:44:00 +02:00 |
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vijay
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19b4f93a0b
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Merge branch 'master' into wf_det_grad_cof
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2021-10-13 16:18:21 +02:00 |
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Aurélien Delval
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3cf86817f4
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Fix merge issue with qmckl_ao.org
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2021-10-13 15:01:23 +02:00 |
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Aurélien Delval
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c84deac647
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Merge branch 'master' into master
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2021-10-13 14:11:07 +02:00 |
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Pablo de Oliveira Castro
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9c2d01b33d
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Typo in orgmode table
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2021-10-13 13:19:35 +02:00 |
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Pablo Oliveira
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1859a2b6d7
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Fix indentation
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2021-10-13 12:03:18 +02:00 |
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Pablo Oliveira
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4f2e8b6d8e
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Update determinant in the SM+WB splitting versions
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2021-10-13 11:55:20 +02:00 |
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Pablo Oliveira
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9ca88679f9
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Update determinant in Woodbury 3x3
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2021-10-13 10:51:42 +02:00 |
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Pablo Oliveira
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94e9b13963
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Update determinant in Woodbury 2x2 and fix tests
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2021-10-13 10:45:54 +02:00 |
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Pablo Oliveira
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b05390a273
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Update determinant in qmckl_sherman_morrison
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2021-10-13 10:31:24 +02:00 |
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6afb78429a
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Added new test
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2021-10-13 10:10:09 +02:00 |
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v1j4y
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1efd6183d5
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Fixed dimensions in tests. #41
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2021-10-12 19:41:44 +02:00 |
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v1j4y
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713be68c2b
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Working on tests for determinant. #41
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2021-10-12 18:55:34 +02:00 |
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v1j4y
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b53b4afeab
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Fixed bug in size of mo_index list. #41
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2021-10-12 13:21:47 +02:00 |
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v1j4y
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2cf5366108
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removed fermi_num. #41
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2021-10-12 13:08:04 +02:00 |
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v1j4y
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8f550ab106
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removed print. #41
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2021-10-12 12:59:17 +02:00 |
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v1j4y
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eff9ed7954
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Working on tests for determinants.#41
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2021-10-12 12:58:53 +02:00 |
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f43a4ebff8
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Reading MOs from TREXIO. Modified MOs API
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2021-10-12 00:10:01 +02:00 |
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vijay
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f13d45f82f
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Merge branch 'master' into master
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2021-10-11 23:31:51 +02:00 |
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e620e78938
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Basis read from trexio
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2021-10-11 23:26:12 +02:00 |
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v1j4y
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5a875cbd2e
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Corrected merge. #41
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2021-10-11 23:15:11 +02:00 |
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vijay
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db7ceaddba
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Merge branch 'master' into wf_det_grad_cof
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2021-10-11 23:02:09 +02:00 |
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ecfe58a966
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Fixed cppcheck in AOs
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2021-10-11 22:53:50 +02:00 |
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713008097a
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Merge branch 'master' into trexio
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2021-10-11 22:43:39 +02:00 |
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v1j4y
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7c58d89626
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Implemented drift vector. #41
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2021-10-11 21:40:54 +02:00 |
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v1j4y
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edc6e0a4f6
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Added doc for the three energies. #41
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2021-10-11 18:48:48 +02:00 |
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v1j4y
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1be1317210
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Added local energy. #41
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2021-10-11 18:39:18 +02:00 |
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v1j4y
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131e510291
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Removed walk_num from MO dims. #41
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2021-10-11 18:32:00 +02:00 |
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v1j4y
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faba6a0cdc
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Bug fix for modims.
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2021-10-11 18:27:58 +02:00 |
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97e5392f5f
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Added 1 function in trexio
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2021-10-11 18:15:31 +02:00 |
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v1j4y
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5e67d1a0a2
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Done potential energy. #41
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2021-10-11 17:47:19 +02:00 |
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v1j4y
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9d542238e3
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Finished KE. #41
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2021-10-11 17:37:25 +02:00 |
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5989eaac36
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Added some functions for TREXIO basis
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2021-10-11 17:35:40 +02:00 |
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15d07b89a4
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get functions in AO return error code
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2021-10-11 17:35:15 +02:00 |
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v1j4y
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9722f09221
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Add org file. #41
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2021-10-11 16:12:14 +02:00 |
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v1j4y
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705af0b084
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Working on local energy. #41
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2021-10-11 16:06:23 +02:00 |
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v1j4y
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2b54d2bdf6
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Added sign for V_en term. #41
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2021-10-11 14:10:13 +02:00 |
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890e2de57d
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Merge branch 'master' into trexio
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2021-10-11 12:14:15 +02:00 |
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