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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28dc3978f4
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Fix warnings
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2022-01-08 15:36:07 +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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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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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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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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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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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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c3f0348f6a
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Fixed merge. #41
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2021-10-14 17:27:25 +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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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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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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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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2959281a10
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Removed qmckl_blas_func header. #41
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2021-10-11 10:04:27 +02:00 |
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v1j4y
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3668851412
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Improved calculation of MOs with one big dgemm. #41
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2021-10-08 00:56:00 +02:00 |
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v1j4y
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fe72422918
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Added det value and adjoint. #41
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2021-10-07 14:13:40 +02:00 |
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v1j4y
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2735b31c12
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Added alpha and beta matrices for all quantities. #41
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2021-10-07 00:27:01 +02:00 |
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v1j4y
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00d85528c5
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Added alpha and beta det matrices. #41
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2021-10-06 17:59:44 +02:00 |
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v1j4y
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cf394ce171
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Fixed bug in get_det_vgl, now compiles. #41
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2021-10-06 17:29:53 +02:00 |
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v1j4y
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5a280e877f
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removed pointer for type variable. #41
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2021-10-06 16:49:21 +02:00 |
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v1j4y
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86ae704363
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Improved doc. #41
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2021-10-06 10:38:55 +02:00 |
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v1j4y
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d416c5dd77
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Working on calculation of inverse. #41
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2021-10-05 13:26:55 +02:00 |
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v1j4y
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bb21cbed69
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Working on matrix inv. #41
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2021-10-04 22:45:44 +02:00 |
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v1j4y
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59d4c91edf
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Updated name change to header files. #41
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2021-10-04 17:03:12 +02:00 |
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v1j4y
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77a6155bb0
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Renamed file. #41
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2021-10-04 16:53:15 +02:00 |
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