5093b2c35c
HPC version of qmckl_compute_jastrow_champ_factor_een_deriv_e
2023-04-11 16:20:56 +02:00
2153cfccf6
Optimized Jasrow
2023-03-31 19:58:30 +02:00
e4023b426e
Fixed address sanitizer
2023-03-31 19:20:25 +02:00
5ae8828684
Jastrow OK
2023-03-31 14:41:32 +02:00
daddb57200
Total jastrow value
2023-03-31 13:37:35 +02:00
0c35d11165
Total value of the Jastrow
2023-03-30 18:17:33 +02:00
0c136ab950
Renamed Jastrow into Jastrow_champ
2023-03-30 17:07:11 +02:00
fdf6b905bb
Working on Jastrow
2023-03-30 12:34:17 +02:00
2ecfc55dbc
Added eN cusp fitting in MOs
2023-03-17 14:54:58 +01:00
e10c7584ff
Improved tensors in qmcalk_blas:
2023-03-16 16:52:01 +01:00
c0131d5da4
Improved en_distance
2023-03-14 19:13:49 +01:00
21336e0178
Working on e-n cusp
2023-03-14 14:59:14 +01:00
4241461a20
Added ~ao_ang_mom~ and ~ao_nucl~
2023-03-13 17:06:41 +01:00
3f33db6887
Transposed en_distance
2023-03-13 15:32:35 +01:00
44c4c6c6d5
qmckl_mo_basis_select_mo is qmckl_exit_code, not bool
2023-03-09 11:01:55 +01:00
c715f3e31f
Cleaning in Jastrow
2023-03-07 14:42:54 +01:00
b269cd7403
Documentation
2023-03-05 23:38:34 +01:00
3ebb304218
Merge branch 'master' of github.com:TREX-CoE/qmckl
2023-03-02 10:10:49 +01:00
71ea32ef2e
Cleaning Jastrow
2023-03-01 15:36:49 +01:00
ea21ec2ef7
Removed GPU from Jastrow
2023-03-01 14:47:32 +01:00
Francois Coppens
b01c7c306b
Done with splitting doc.
2023-02-27 12:04:04 +01:00
Francois Coppens
1640eb60f9
Changed argument order.
2023-02-27 11:29:01 +01:00
Francois Coppens
656d268187
qmckl_sm_splitting_doc kernel works.
2023-02-26 12:34:10 +01:00
Francois Coppens
8e2674a3b2
reorder
2023-02-26 12:34:10 +01:00
Francois Coppens
7a97aa4a77
Fixed Fortran function call bug.
2023-02-26 12:34:10 +01:00
Francois Coppens
8216f682b3
Strange Fortran type error...
2023-02-26 12:34:10 +01:00
Francois Coppens
8ba882675e
Renamed function prefixes.
2023-02-26 12:34:10 +01:00
Francois Coppens
5e5c15a09d
- Added qmckl_context to Slagel Splitting kernel
...
- Renamed it to Sherman-Morrison Splitting Core.
- Sherman-Morrison Splitting Core now callable on its own.
User is responsible for what to do with the output data.
- Added default switch cases with asserts to generate crash with message
if a template for a specific size is missing.
- Added switch breaks to prevent the default case to always execute and
make the kernel crash at the assert.
- Reorganisded the Sherman-Morrison Splitting kernel so that the HPC
variant always calls the Core HPC variant and not the generec
variant and make duplicate decisions.
2023-02-26 12:34:10 +01:00
Francois Coppens
1ee9635590
Added SM Splitting with doc version in Fortran skelleton plus Fortran/C interface.
2023-02-16 14:54:59 +01:00
Francois Coppens
181f662c68
Added macro HPC/DOC switch
2023-02-15 19:03:11 +01:00
Francois Coppens
4f0bdda4ff
...and the Fortran interfaces to the C-functions.
2023-02-15 18:49:12 +01:00
Francois Coppens
54a51b6ecc
Added Slagel splitting back + pedagogical skeleton function and interface.
2023-02-15 18:41:53 +01:00
Francois Coppens
c07553480c
Pedagogical Naive kernel works.
2023-02-15 11:46:48 +01:00
Francois Coppens
87d6acb49a
Adding documentation to ORG file.
2023-02-13 17:50:20 +01:00
Francois Coppens
42f4556fa3
Adding documentation to ORG file.
2023-02-13 17:49:18 +01:00
Francois Coppens
3482c832ac
Adding documentation to ORG file.
2023-02-13 17:48:31 +01:00
Francois Coppens
707fa17e09
Adding documentation to ORG file.
2023-02-13 17:44:11 +01:00
Francois Coppens
c0d4f766b1
Reorganising ORG file.
2023-02-13 15:08:37 +01:00
Francois Coppens
6ad4aabdfa
Still working
2023-02-10 17:16:08 +01:00
Francois Coppens
cc17b79316
Still working
2023-02-10 16:45:22 +01:00
Francois Coppens
06127f24cb
added return value to fortran interface.
2023-02-02 17:34:33 +01:00
Francois Coppens
8a89003bf2
Commented call to _doc kernel.
2023-02-02 17:23:14 +01:00
Francois Coppens
d3aebe52ff
Started adding the pedagogical kernels for the HAVE_DOC builds.
2023-02-02 17:04:34 +01:00
Francois Coppens
2e45927e04
Added AVX2 detection to autoconfig script.
...
Fixed minor SIMD bug in tests.
2023-01-30 17:35:11 +01:00
Francois Coppens
31ea30cdc3
Added Slagel Splitting kernel template generator.
2023-01-27 19:33:27 +01:00
Francois Coppens
6c0430a509
Added Woodbury 3x3 kernel template generator.
2023-01-27 17:41:32 +01:00
Francois Coppens
549413abca
Pulled out kernel template range so it can be set at the top,
...
instead of at 8 different places throughout the code.
2023-01-27 15:24:52 +01:00
Francois Coppens
c58cf3c7f6
Added Woodbury 2x2 kernel template generator.
2023-01-27 14:31:25 +01:00
Francois Coppens
2d02b8cd63
Trivial rename
2023-01-27 14:31:25 +01:00
Francois Coppens
5c0024f3f2
Return QMCKL_FAILURE if return code from qmckl_slagel_splitting equals QMCKL_FAILURE
2023-01-27 11:13:57 +01:00
aecf0215fb
Uninitialized value
2023-01-26 18:45:09 +01:00
6da1b73442
Cleaning
2023-01-26 18:42:34 +01:00
858ea62a0a
Shadowing variables
2023-01-26 18:19:24 +01:00
93083fbdfe
Fixed shadowed variables
2023-01-26 17:55:06 +01:00
8a0a7585f9
Fixed memory leak in een_rescaled_e_ij
2023-01-26 17:49:24 +01:00
ebed18a205
Reduce scope of fname and message
2023-01-26 17:46:39 +01:00
ffa7355299
make cutoff const in AO
2023-01-26 17:45:58 +01:00
François
4a9cecff61
Removed unnecessary __restrict keywords from public exposed functoin headers.
2023-01-26 11:50:58 +01:00
Francois Coppens
70241915aa
Throw away some return values that cause 'variable not used' warnings.
2023-01-25 19:16:46 +01:00
Francois Coppens
c54521a1f8
- Added test data for SIMD_LENGTH values 1, 2, 4, 8.
...
- Added macros that automatically select the correct test data for a
given value of SIMD_LENGTH.
- Updated the kernel test code to deal correcly with zero padded
matrices.
- Fixed kernels that genereated false negatives due to bugs in the
kernels that surfaced only after feeding them padded matrices.
2023-01-25 18:55:26 +01:00
Francois Coppens
9c608166ec
Added compiler dependent macros that define vectorization pragmas.
2023-01-20 14:50:03 +01:00
Francois Coppens
fcf0907b82
Added kernel template generator with padding based on SIMD_LENGTH.
...
Tested with 21x21 square matrices with SIMD_LENGTH = 4.
2023-01-20 14:50:03 +01:00
Francois Coppens
792e430f66
Return statement in wrong scope.
2022-12-16 12:04:42 +01:00
Francois Coppens
0415b68513
Added QMCkl NULL-context checking in template.
2022-12-16 11:43:52 +01:00
Francois Coppens
1af5ddc76c
Added partial Python C-template generation for the qmckl_sherman_morrison kernel.
2022-12-15 16:14:57 +01:00
cb96b1122f
Merge remote-tracking branch 'origin/qmckl_extra'
2022-11-24 16:18:01 +01:00
ca22f0c277
Maintainer mode file
2022-11-24 16:17:47 +01:00
Otto Kohulak
84217bd3c1
Add qmckl_extra pointer
2022-11-24 15:21:32 +01:00
20da9cc7d8
Better Error handling in point
2022-11-18 14:08:16 +01:00
0f1cf7d147
Fixed wrong dimensions
2022-11-18 13:30:54 +01:00
1b93955506
Fixed unused variable ‘rc’
2022-11-18 09:28:13 +01:00
6fb14c9a3a
Fixed Jastrow with asymptotic values
2022-11-17 19:20:12 +01:00
da2d8f6250
1-body jastrow dimensioned by nucl type
2022-11-17 16:54:49 +01:00
5a6d064ce0
Added asymp_a
2022-11-17 15:45:22 +01:00
ca15c2866d
Added rescaling MO coefs
2022-11-17 14:50:29 +01:00
a19b1804ad
Fix CI
2022-11-16 22:16:14 +01:00
fab7df908b
Cleaning Jastrow
2022-11-16 17:54:59 +01:00
841e756420
Renaming *ord_v* in Jastrow
2022-11-16 11:58:44 +01:00
e66950bbea
Fixed Fortran interface of Jastrow (2)
2022-11-14 15:06:58 +01:00
a3a649898f
Fixed Fortran interface of Jastrow
2022-11-14 15:01:56 +01:00
d69e4ca2a5
Introduce Fortran interface for Jastrow
2022-11-14 14:57:16 +01:00
50e6037f93
removed intrinsics header
2022-10-20 14:41:22 +02:00
99fb6269a5
Openmp in AOs if more than 16 points to compute
2022-10-13 11:53:49 +02:00
3e2ea5f2ca
Inline powers in AOs
2022-10-13 11:48:40 +02:00
485571f771
Added restrict in AOs sparse
2022-10-13 11:31:44 +02:00
1b02b49f51
Sparse AO contraction coefficients
2022-10-11 17:46:30 +02:00
be376d70d0
Fix CI
2022-10-11 09:55:07 +02:00
4dd397f630
Test 5 in AO
2022-10-11 09:49:42 +02:00
v1j4y
b1103a1ae5
Fixed tests.
2022-10-09 11:32:07 +02:00
v1j4y
b925cac7e2
Added provide local energy.
2022-10-09 00:04:15 +02:00
v1j4y
77d399f460
Fixed error message.
2022-10-09 00:04:03 +02:00
v1j4y
86a92f2494
Added size_max for set determinant.
2022-10-09 00:03:45 +02:00
c83dc804b4
Clean VFC probes
2022-09-28 16:37:50 +02:00
Aurelien Delval
72274cda4e
Conditional ignore for qmckl_probes calls in distance test
2022-09-27 14:29:30 +00:00
Aurelien Delval
f10a2fe91e
Modify the vfc_ci wrapper and its config
...
- init and dump have to be called manually
- Few config changes to fix CI
2022-09-27 13:37:06 +00:00
858bdbf7f4
Cleaned qmckl_dgemm integration
2022-09-22 16:43:57 +02:00
vijay
eb27207bd9
Merge branch 'master' into qmckl_dgemm_integration
2022-09-22 09:51:31 +02:00
368604633d
Moved rescale factors in Jastrow, removed kappa from names
2022-09-09 13:55:07 +02:00
9f4731ff94
Make eN scaling nucleus-specific
2022-09-08 14:05:09 +02:00
e8c7a69c5a
Add qmckl_adjugate_safe proxy function
2022-08-22 17:31:15 +02:00
0d6a07705c
Merge branch 'master' into add-python-api
2022-08-22 12:11:07 +02:00
e05b589e79
Add qmckl_dgemm_safe proxy function
2022-08-22 12:05:28 +02:00
5fffb52513
Fixed Fortran interface for MOs
2022-08-18 16:13:51 +02:00
5666b52d92
Added qmckl_mo_basis_select_mo
2022-08-17 13:42:17 +02:00
d5289057cd
Documentation in MOs
2022-08-17 12:56:57 +02:00
5512c1b41c
Fixed bug in ao_value
2022-08-14 16:09:58 +02:00
vijay
cbabbd8490
Merge branch 'master' into qmckl_dgemm_integration
2022-08-11 15:45:51 +02:00
725e488199
Fortran interface for qmckl_last_error
2022-08-10 16:19:33 +02:00
v1j4y
9a5178b011
Fixed indices caused by typo.
2022-08-09 17:09:09 +02:00
v1j4y
e822694a56
Protected qmckldgemm stuff with ifdefs.
2022-08-09 16:11:40 +02:00
v1j4y
46a26c7028
Added modified qmckl_blas including qmckl_dgemm_tiled_avx2 call.
2022-08-09 16:01:48 +02:00
60ef0dc7a6
Redesign walkers
2022-08-07 15:28:00 +02:00
7ad69a5426
Introduced qmckl_last_error
2022-08-02 14:12:58 +02:00
2aa904bed9
auto-generation of providers
2022-08-02 14:12:58 +02:00
1600041f6c
Fix the qmckl_context test to pass in DEBUG mode
2022-07-11 10:21:16 +02:00
cdd3d91e3a
Fix Jastrow test
2022-07-11 10:09:34 +02:00
b8f0142597
Merge branch 'master' into fix-memory-leaks
2022-07-11 09:47:24 +02:00
062e06693a
Fix qmckl_memory test
2022-07-11 09:46:13 +02:00
e08456bd61
Introduced write_provider org functions
2022-07-09 13:11:20 +02:00
8ee9e9dcca
check mask in jastrow
2022-07-09 11:34:38 +02:00
21a9d6c51e
mask in MOs
2022-07-09 11:17:52 +02:00
daf85efe67
Fix some memory leaks in the tests
2022-07-08 17:43:11 +02:00
6ba83ee33f
Avoid duplicate storage of constant parameters in nucleus and electron
2022-07-08 09:43:42 +02:00
06e6221d33
Avoid duplicate storage of constant parameters in AO
2022-07-08 09:15:17 +02:00
1b846de413
Check in malloc
2022-07-07 18:25:49 +02:00
cd6de216b8
Memory alignment in qmckl_malloc
2022-06-29 13:59:09 +02:00
d5fcd2e0fe
Intrinsics for AOs and alignment
2022-06-29 13:31:58 +02:00
1b6cf47f0d
Fixed bug in HPC version of AOs
2022-06-15 23:21:31 +02:00
28fe475425
Fix examples in doc
2022-06-15 19:17:05 +02:00
3b6a85d404
Fix typo
2022-06-15 16:20:12 +02:00
b5423dca3d
Add missing fortran line
2022-06-15 16:13:15 +02:00
c0e82939ac
Switch for asm in AOs
2022-06-14 22:30:33 +02:00
07e1e44f05
Include assembly in qmckl_ao
2022-06-11 10:57:58 +02:00
2784e894d4
python -> python3
2022-06-07 15:55:48 +02:00
222574e985
transa -> transb: Thanks to Axel Auweter ;-)
2022-06-03 15:38:02 +02:00
7e854175cc
Added Python example.
2022-05-20 23:20:06 +02:00
ce1aeb324d
Change point API to make it consistent for Python
2022-05-20 19:57:01 +02:00
bd299126c1
Fix tests
2022-05-20 19:22:56 +02:00
e00e034497
Merge branch 'master' into add-python-api
2022-05-20 19:19:42 +02:00
ec7201783f
Possibility to compute only values
2022-05-10 19:18:19 +02:00
b2c5542031
Fixed bug in AO HPC
2022-05-06 11:30:21 +02:00
d1e88ad475
Fixed efence compilation
2022-05-06 11:29:46 +02:00
e54ec07e6b
warnings
2022-05-06 00:21:55 +02:00
b70dd91db9
Fix bad style
2022-05-06 00:18:23 +02:00
2ea9e50421
Fixed cppcheck
2022-05-06 00:15:40 +02:00
922dbe8112
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-05-05 21:02:31 +02:00
cc81057ff2
Renaming
2022-05-05 21:00:50 +02:00
1889fed100
Fixed mo bug
2022-05-05 20:49:44 +02:00
5a833cf3f0
Restored dgemm for AO to MO in doc version
2022-05-05 16:25:32 +02:00
7fd6a7322a
Update local energy (size_max)
2022-05-04 17:47:06 +02:00
