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c4635e9296
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Added qmckl_point
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2022-01-20 01:50:54 +01:00 |
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527b96e3df
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2022-01-17 16:11:51 +01:00 |
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91946f3ec4
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Added size_max to elec_coord
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2022-01-17 16:09:41 +01:00 |
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ba0c93d015
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Bug in finalization of MO basis
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2022-01-17 15:54:21 +01:00 |
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vijay
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bb83aa96f4
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Bug Fix : Adjugate4 (#56)
* Added chameleon support.
* Fixed bug in adjugate4.
* Better call to adjugate function.
* Removed debug print.
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2022-01-12 19:20:18 +01:00 |
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3083bf5e33
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Null pointers
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2022-01-08 15:42:40 +01:00 |
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28dc3978f4
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Fix warnings
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2022-01-08 15:36:07 +01:00 |
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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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