561373fe4f
Improved configure for nvc
2023-09-14 11:00:24 +02:00
c66188e641
Cleaning in SM
2023-09-14 09:56:28 +02:00
932263d22f
Cleaning in SM
2023-09-14 09:54:50 +02:00
10ee050050
Removed IVPDEP from SM
2023-09-14 09:53:17 +02:00
d77dc26e52
Fix bugs for Python and Jastrow
2023-09-13 16:22:23 +02:00
3db1765cdb
Reduced OMP stack size
2023-09-13 13:23:16 +02:00
5303bf88b3
Fixed bug in Jastrow gradient and Laplacian
2023-09-12 17:50:13 +02:00
4133a6ba0e
Fixed bug in 3-body Jastrow. Tested in CHAMP->correct
2023-09-12 16:41:26 +02:00
85e7592a6a
Workflows
2023-09-12 11:12:55 +02:00
cbc8b9bd58
Fixes in Fortran interface
2023-09-11 17:05:41 +02:00
ecc19af2ba
Remove GPU from configure
2023-08-31 17:31:27 +02:00
a14d8abd52
Example in C
2023-08-31 12:05:37 +02:00
5d1373a2fb
Version 0.4.1
2023-08-29 11:26:16 +02:00
bbf596bb4c
Fix AO bug in HPC
2023-08-24 10:14:37 +02:00
803f914fb3
Initialize ao_vgl to zero
2023-08-24 09:59:57 +02:00
1f3a08fa30
Avoid FPE in Jastrow GL
2023-08-23 14:32:33 +02:00
2a38543ba0
Avoid FPE in Jastrow
2023-08-23 13:58:51 +02:00
71d271572e
Check values of type_nucl in Jastrow
2023-08-23 13:40:32 +02:00
Francois Coppens
44323468e6
Added woodbury 3x3 HPC and DOC kernels back. They pass the tests.
2023-07-12 15:48:43 +02:00
Francois Coppens
81be8263a0
Fixed mismached array size in splitting doc kernel. Test passes now.
2023-07-12 15:48:05 +02:00
Francois Coppens
5f888abe5b
Added missing headers and interfaces.
2023-07-12 15:48:04 +02:00
Francois Coppens
17398059d5
Woodbury 2x2 doc kernel passed test.
2023-07-12 15:48:04 +02:00
Francois Coppens
bb8377edc8
Made documentation vectors, matrices, conversion functions square for easier code comprehenisibility.
2023-07-12 15:48:04 +02:00
Francois Coppens
41745409a0
Doc kernel.
2023-07-12 15:48:04 +02:00
Francois Coppens
883416d84c
Added WB2 kernel back.
2023-07-12 15:48:04 +02:00
db13db8afa
Enable FPE tracking
2023-06-29 15:56:11 +02:00
5228c287ad
Fix #110
2023-06-21 14:42:40 +02:00
9211bf576f
Fix typo
2023-06-14 11:45:39 +02:00
53df240ca3
Fix typo
2023-06-14 11:44:00 +02:00
15e3c7a4c8
Trick to make MKL efficient on AMD
2023-06-14 09:11:58 +02:00
dee0054c34
More compact error checking in Jastrow
2023-05-26 09:51:15 +02:00
e3f99d0030
Jastrow ee and en OK in QMC=Chem
2023-05-25 01:38:50 +02:00
edbe33f40f
Updated tests for Jastrow with kappa=0.6
2023-05-25 01:12:05 +02:00
1e4bf9631f
Tests for qmckl_distance_rescaled
2023-05-24 23:56:19 +02:00
5c019b06e3
Fixed sign error in jastrow gradient
2023-05-24 12:41:45 +02:00
04d599649b
Rewrote
...
qmckl_compute_jastrow_champ_factor_ee_gl_hpc
2023-05-24 11:32:23 +02:00
7987d6a18a
Renamed deriv_e in to gl
2023-05-24 11:12:15 +02:00
19a0a4a675
Rewrote Jastrow ee
2023-05-23 13:49:26 +02:00
cfda515885
Improved HPC jastrow fee
2023-05-23 09:51:55 +02:00
92705b7c87
Debugging Jastrow
2023-05-22 19:15:17 +02:00
95b579dfc8
More flexibility in setting Jastrow
2023-05-19 16:35:05 +02:00
252baa4721
ao_num=30 in H2 example
2023-05-02 14:24:30 +02:00
7bec8b7984
Improved HPC of jastrow deriv
2023-04-11 19:16:14 +02:00
b0bec3bc6c
Improved HPC of jastrow deriv
2023-04-11 18:51:05 +02:00
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
