TREX/qmckl
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956 Commits 16 Branches 9 Tags 89 MiB
1b6cf47f0d
Commit Graph

42 Commits

Author SHA1 Message Date
Anthony Scemama
6fb261d635 warnings 2022-04-05 11:15:42 +02:00
Anthony Scemama
731fded4a8 warnings 2022-04-05 11:03:30 +02:00
Anthony Scemama
9b1f648437 Accelerated AO->MO transformation 2022-03-28 16:53:36 +02:00
Anthony Scemama
e90e9a531c Added HPC version of polynomials 2022-02-16 15:14:41 +01:00
Anthony Scemama
4b36005ca0 Added vectors and matrices in nucleus 2022-01-23 19:07:27 +01:00
Anthony Scemama
527b96e3df Merge branch 'master' of github.com:TREX-CoE/qmckl 2022-01-17 16:11:51 +01:00
Anthony Scemama
91946f3ec4 Added size_max to elec_coord 2022-01-17 16:09:41 +01:00
vijay
bb83aa96f4
Bug Fix : Adjugate4 (#56) 
* Added chameleon support.

* Fixed bug in adjugate4.

* Better call to adjugate function.

* Removed debug print.
 2022-01-12 19:20:18 +01:00
Anthony Scemama
3083bf5e33 Null pointers 2022-01-08 15:42:40 +01:00
Anthony Scemama
28dc3978f4 Fix warnings 2022-01-08 15:36:07 +01:00
Anthony Scemama
53e2e7bb05 All tests pass without trexio 2022-01-06 02:28:13 +01:00
Anthony Scemama
d248a53ffa Update qmckl_determinant 2022-01-06 01:04:20 +01:00
Anthony Scemama
ff25969349 Added Lapack for general determinants 2021-12-12 20:02:43 +01:00
v1j4y
b5c6e1d126 Renamed qmckl_invert to qmckl_adjoint. #41 2021-10-29 08:45:23 +02:00
v1j4y
1d9d6b0f65 Added getter for determinant of psi. #41 2021-10-27 14:00:04 +02:00
v1j4y
1869756ea4 Verified Local energy with QMC=Chem for Be2. #41 2021-10-26 19:13:20 +02:00
v1j4y
a49e9151e5 Added access function for adjoint matrix of determinant. #41 2021-10-25 21:51:27 +02:00
v1j4y
3f181fa596 Added dependency for MOs in determinant. #41 2021-10-25 19:11:03 +02:00
v1j4y
e2a9f9d7bb Fixed bug in mo_vgl where ao_vgl was not given as dependency. #41 2021-10-25 18:45:06 +02:00
v1j4y
c3f0348f6a Fixed merge. #41 2021-10-14 17:27:25 +02:00
v1j4y
dcc5f09724 Fixed provider for local_energy. #41 2021-10-13 17:56:33 +02:00
v1j4y
ca5c332d85 Fixed initialization of det_adj and det_value matrices. #41 2021-10-13 16:55:12 +02:00
v1j4y
befc1a75fa Fix bug in det_inv_matrix dimension. #41 2021-10-13 16:44:00 +02:00
v1j4y
1efd6183d5 Fixed dimensions in tests. #41 2021-10-12 19:41:44 +02:00
v1j4y
713be68c2b Working on tests for determinant. #41 2021-10-12 18:55:34 +02:00
v1j4y
b53b4afeab Fixed bug in size of mo_index list. #41 2021-10-12 13:21:47 +02:00
v1j4y
2cf5366108 removed fermi_num. #41 2021-10-12 13:08:04 +02:00
v1j4y
8f550ab106 removed print. #41 2021-10-12 12:59:17 +02:00
v1j4y
eff9ed7954 Working on tests for determinants.#41 2021-10-12 12:58:53 +02:00
v1j4y
705af0b084 Working on local energy. #41 2021-10-11 16:06:23 +02:00
v1j4y
2959281a10 Removed qmckl_blas_func header. #41 2021-10-11 10:04:27 +02:00
v1j4y
3668851412 Improved calculation of MOs with one big dgemm. #41 2021-10-08 00:56:00 +02:00
v1j4y
fe72422918 Added det value and adjoint. #41 2021-10-07 14:13:40 +02:00
v1j4y
2735b31c12 Added alpha and beta matrices for all quantities. #41 2021-10-07 00:27:01 +02:00
v1j4y
00d85528c5 Added alpha and beta det matrices. #41 2021-10-06 17:59:44 +02:00
v1j4y
cf394ce171 Fixed bug in get_det_vgl, now compiles. #41 2021-10-06 17:29:53 +02:00
v1j4y
5a280e877f removed pointer for type variable. #41 2021-10-06 16:49:21 +02:00
v1j4y
86ae704363 Improved doc. #41 2021-10-06 10:38:55 +02:00
v1j4y
d416c5dd77 Working on calculation of inverse. #41 2021-10-05 13:26:55 +02:00
v1j4y
bb21cbed69 Working on matrix inv. #41 2021-10-04 22:45:44 +02:00
v1j4y
59d4c91edf Updated name change to header files. #41 2021-10-04 17:03:12 +02:00
v1j4y
77a6155bb0 Renamed file. #41 2021-10-04 16:53:15 +02:00