ff526a18cb
Fix Clang build
2022-02-25 13:57:13 +01:00
1a5b76157b
Updated documentation
2022-02-24 19:06:19 +01:00
Gianfranco Abrusci
3bd249176f
Merge branch 'jastrow_c' into qmckl_compute_een_rescaled_n
2022-02-22 14:55:55 +01:00
Gianfranco Abrusci
5151f1bd36
Merge branch 'master' into jastrow_c
2022-02-22 14:53:00 +01:00
Gianfranco Abrusci
2427d1b56e
working qmckl_compute_een_rescaled_n
2022-02-22 14:52:21 +01:00
d919c53c42
Fix bug in HPC AOs
2022-02-19 19:24:18 +01:00
73399e24ec
Fix fortran strings in trexio interface
2022-02-18 01:24:37 +01:00
c93e7828c5
Added qmckl_context_touch for benchmarking
2022-02-17 22:29:53 +01:00
22e281560e
Accelerate AOs in HPC
2022-02-17 15:37:57 +01:00
41c0effa10
Accelerated AOs in HPC
2022-02-17 12:36:16 +01:00
7fe73e0104
Fix bug in fast AOs
2022-02-17 01:36:45 +01:00
cc4d0f62f8
Fix CI build
2022-02-16 19:49:05 +01:00
733d941c30
Optimized polynomials
2022-02-16 19:40:14 +01:00
Gianfranco Abrusci
bb2e8384e8
fix reorder of nex function
2022-02-16 18:13:57 +01:00
Gianfranco Abrusci
bf8cec7f3c
reordered index in ee_distance_rescaled that makes sense
2022-02-16 18:09:02 +01:00
e90e9a531c
Added HPC version of polynomials
2022-02-16 15:14:41 +01:00
Gianfranco Abrusci
05cfd10cc4
completed qmckl_compute_factor_en
2022-02-16 14:14:05 +01:00
7ab099f4f5
Prepare polynomials for HPC
2022-02-16 01:12:42 +01:00
1c681d4d7e
Rewrote AOs HPC in C
2022-02-16 00:21:37 +01:00
d83dad53cf
OpenMP in HPC version
2022-02-15 16:42:47 +01:00
685b7201fc
Accelerated AOs
2022-02-15 00:44:47 +01:00
Gianfranco Abrusci
85e0a6e8e0
Merge branch 'master' into jastrow_c
2022-02-14 12:30:02 +01:00
v1j4y
8ed7a8b672
Added dim to factor_een and factor_een_deriv_e.
2022-02-11 17:35:07 +01:00
v1j4y
e2a678cc5c
Cleaned tmp_c and dtmp_c.
2022-02-11 17:31:17 +01:00
v1j4y
2f05df5109
Fixed een_rescaled_n_deriv_e.
2022-02-11 17:30:15 +01:00
v1j4y
367d0ff108
Fixed een_rescaled_n.
2022-02-11 17:19:36 +01:00
v1j4y
cf005084f1
Fixed een_rescaled_e_deriv_d.
2022-02-11 17:06:17 +01:00
v1j4y
a7ec3585a7
reorder indices for een_rescaled_e.
2022-02-11 16:19:31 +01:00
vijay
6e4b7f6722
Merge branch 'master' into reorder_indices_jastrow
2022-02-11 16:13:44 +01:00
bac6bf9cb8
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-02-11 16:07:37 +01:00
dcb392c0af
Swap indices 1..5 with points in AOs/MOs
2022-02-11 16:07:25 +01:00
v1j4y
2c7a1eb2c6
Fix factor_en_deriv_e.
2022-02-11 16:06:19 +01:00
vijay
82c5f54573
Merge branch 'master' into reorder_indices_jastrow
2022-02-11 15:58:56 +01:00
v1j4y
1bb1e1f7d3
Fix bug in calculation of en_distance_rescaled_deriv_e.
2022-02-11 15:50:58 +01:00
v1j4y
f22e2b1d72
Working on factor_en.
2022-02-11 15:45:16 +01:00
v1j4y
19ad64a80b
Merge branch 'reorder_indices_jastrow' of https://github.com/v1j4y/qmckl into reorder_indices_jastrow
2022-02-11 15:38:15 +01:00
v1j4y
3348781cc2
Fixed ee_distances_rescaled_deriv_e.
2022-02-11 15:37:55 +01:00
vijay
fdf25fd6fa
Merge branch 'master' into reorder_indices_jastrow
2022-02-11 15:37:27 +01:00
v1j4y
88e2f62d7f
Fixed ee_distance_rescaled index order.
2022-02-11 15:36:08 +01:00
v1j4y
71b0bbfaff
Fix test for drift.
2022-02-11 15:28:11 +01:00
v1j4y
da3c8c7cf9
Working on ee_distance_deriv_e.
2022-02-11 15:27:18 +01:00
v1j4y
fa535bdcd1
Added size to factor_ee.
2022-02-11 15:17:57 +01:00
vijay
51ee6e58c0
Merge branch 'master' into reorder_indices_jastrow
2022-02-11 15:09:27 +01:00
v1j4y
757d81324a
Added size in setters.
2022-02-11 15:09:18 +01:00
v1j4y
8ebcb63610
Bug Fix for icc. Fixes #60 .
2022-02-11 14:50:42 +01:00
v1j4y
04624171f0
Added size dimensions to aord, cord, and bord.
2022-02-11 14:45:20 +01:00
Gianfranco Abrusci
cfea5550e9
Merge branch 'master' into jastrow_c
2022-02-10 14:25:16 +01:00
fac03ea53b
Accelerate AOs
2022-02-10 00:00:08 +01:00
Gianfranco Abrusci
c3889340eb
Merge branch 'master' into jastrow_c
2022-02-09 17:45:37 +01:00
e9f79c144a
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-02-09 14:37:45 +01:00
484c0a7d5c
Documentation of Jastrow
2022-02-09 14:37:38 +01:00
Gianfranco Abrusci
2332007a7c
fixed qmckl_compute_factor_ee
2022-02-07 13:53:50 +01:00
Gianfranco Abrusci
794ee5fe8c
remove generate interface
2022-02-07 12:17:44 +01:00
v1j4y
b8b2997382
Fixed indexing of ee_distance_rescaled.
2022-02-04 17:13:15 +01:00
Gianfranco Abrusci
3a727b7688
c version of compute_asymp_jasb
2022-02-03 18:53:04 +01:00
Gianfranco Abrusci
41960751bf
updated gian_helpers to trex master
2022-02-03 18:44:08 +01:00
Gianfranco Abrusci
81d55b4189
ee_distance_rescaled fixed;assert fails due to number mismatch
2022-02-03 18:27:33 +01:00
Gianfranco Abrusci
b0bfb3157c
translation completed; error at accessing ee_distance_rescaled
2022-02-03 17:10:31 +01:00
Gianfranco Abrusci
1f31183be4
init compute_factor_ee
2022-02-03 12:11:33 +01:00
Gianfranco Abrusci
6a0c54f48c
fixed seg fault: incremented wrong counter
2022-02-03 11:40:54 +01:00
Gianfranco Abrusci
67f80532f9
still failing
2022-02-02 18:21:40 +01:00
Gianfranco Abrusci
f6f346d511
seg fault at qmckl_compute_asymp_jasb
2022-02-02 16:37:26 +01:00
3488455110
Work on Jastrow
2022-01-31 16:47:28 +01:00
v1j4y
158c2afb41
Fixed edits.
2022-01-27 16:38:28 +01:00
v1j4y
e8a7b1a3f6
compute_asymp_jasb started.
2022-01-27 16:35:39 +01:00
0c9a50a681
Introduced points in electron
2022-01-26 17:07:59 +01:00
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
