4b36005ca0
Added vectors and matrices in nucleus
2022-01-23 19:07:27 +01:00
vijay
61e09a7870
Jastrow implementation via dgemm ( #57 )
...
* Added chameleon support.
* Started work on tmp_c.
* Added initial implementation of dtmp_c.
* Jastrow een and een_deriv_e can now use tmp_c and dtmp_c.
* Correct indexing. Still testing.
* Fixed a bug in call to provide_dtmp_c.
* Added test for tmp_c.
* Using dtmp_c for een_deriv_e. All tests pass.
* Added final test for dtmp_c. All tests passing. Ready for merge.
2022-01-21 08:52:02 +01:00
18f9f96bcc
Added vector/matrix/tensor types in blas
2022-01-20 12:09:08 +01:00
c4635e9296
Added qmckl_point
2022-01-20 01:50:54 +01:00
527b96e3df
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-01-17 16:11:51 +01:00
91946f3ec4
Added size_max to elec_coord
2022-01-17 16:09:41 +01:00
ba0c93d015
Bug in finalization of MO basis
2022-01-17 15:54:21 +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
3083bf5e33
Null pointers
2022-01-08 15:42:40 +01:00
28dc3978f4
Fix warnings
2022-01-08 15:36:07 +01:00
31e3ed9c41
Updated QMCkl for TREXIOv2.0
2022-01-06 18:54:31 +01:00
53e2e7bb05
All tests pass without trexio
2022-01-06 02:28:13 +01:00
d248a53ffa
Update qmckl_determinant
2022-01-06 01:04:20 +01:00
bd36ed0b48
Update qmckl_blas
2022-01-06 00:51:42 +01:00
5b6404db92
Cleaned AO file
2022-01-05 19:25:51 +01:00
1be1a99529
Documentation of Aos
2022-01-05 15:56:25 +01:00
531c1d4a2d
Added size argument to AO functions
2022-01-05 12:26:11 +01:00
ff25969349
Added Lapack for general determinants
2021-12-12 20:02:43 +01:00
60356cdbbb
Removed DIR$
2021-12-12 11:28:57 +01:00
5abcd8c469
Moved the Shermann-Morrison tests out of org-mode
2021-11-25 15:21:44 +01:00
0c2ea40593
configure fixed in other directory
2021-11-17 17:41:21 +01:00
7d4292374f
Merge branch 'master' into add_lds
2021-11-17 14:07:47 +01:00
Francois Coppens
2536c59432
Pass extra LDS parameter to allow for rectangular Slater matrices.
2021-10-29 16:32:12 +02:00
Francois Coppens
65974c50aa
Added determinant to Fortran interface
2021-10-29 16:31:54 +02:00
v1j4y
b5c6e1d126
Renamed qmckl_invert to qmckl_adjoint. #41
2021-10-29 08:45:23 +02:00
v1j4y
20b8f2822e
Renamed qmckl_invert to qmckl_adjoint. #41
2021-10-29 08:45:14 +02:00
v1j4y
cd0db55f9d
Added cutoff for the calculation of PE. #41
2021-10-29 08:44:53 +02:00
v1j4y
ad9ae8daf9
Removed debug print from local energy. #41
2021-10-28 13:00:20 +02:00
v1j4y
1d9d6b0f65
Added getter for determinant of psi. #41
2021-10-27 14:00:04 +02:00
v1j4y
466bd8c171
Added proper indices to drift vector. #41
2021-10-27 00:26:44 +02:00
v1j4y
1a3d37633a
Added dimensions to drift vector. #41
2021-10-27 00:23:46 +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
5ea5e83c6c
fixed debug comment. #41
2021-10-25 19:25:13 +02:00
v1j4y
a94f446dd0
Removed debug print. #41
2021-10-25 19:12:48 +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
e80c8d51ed
Added AO Normalization in trexio read. #41
2021-10-25 15:29:08 +02:00
v1j4y
a2e420e9a5
fixed blas . #41
2021-10-21 19:49:47 +02:00
v1j4y
9c68623e0e
Merge branch 'wf_det_grad_cof' of https://github.com/v1j4y/qmckl into wf_det_grad_cof
2021-10-19 11:37:54 +02:00
v1j4y
b8886fee28
Removed walk_num from local energy mo_vgl. #41
2021-10-19 11:37:46 +02:00
vijay
5824b2f240
Merge branch 'master' into wf_det_grad_cof
2021-10-17 19:43:53 +02:00
d36810ce37
Fix Fortran BLAS && -> .and.
2021-10-17 17:57:15 +02:00
v1j4y
2cca7c00dd
All functions look good. Need real tests. #41
2021-10-15 14:38:44 +02:00
v1j4y
4e877810da
Initialize local energy. #41
2021-10-15 14:00:36 +02:00
v1j4y
fade372e02
Added missing provider calls for ee_pot and en_pot. #41
2021-10-15 13:48:48 +02:00
v1j4y
4167f2a1c1
Added tests for ee_pot and en_pot. #41
2021-10-15 13:05:50 +02:00
v1j4y
0928f9ea14
Moved en_pot to electron. #41
2021-10-15 12:44:37 +02:00
6d3eb35b7f
style for documentation
2021-10-15 12:09:48 +02:00
v1j4y
df6a2ade60
Fixed merge. #41
2021-10-15 10:22:47 +02:00
