b1891b267e
New way to compute the nucleus range
2023-11-30 12:50:06 +01:00
141a0a866e
Fixed tests
2023-11-30 01:22:08 +01:00
dba15f6b84
Merge branch 'master' of github.com:TREX-CoE/qmckl
2023-11-30 01:17:23 +01:00
27b1134a4c
Precision adjusted for MOs
2023-11-30 01:17:18 +01:00
addman2
2f69d2af21
Update qmckl_ao.org
...
typo in documentation
2023-11-29 19:53:03 +01:00
f150eb1610
Added functions to test the number of bits of precision
2023-11-29 11:41:16 +01:00
4df54f21c7
Removed calloc
2023-11-29 02:10:20 +01:00
c6d193887a
Fixed single precision
2023-11-29 01:18:15 +01:00
dbb49a2df5
Introduced SP in ao->mo
2023-11-28 23:37:15 +01:00
6bf9388a4e
Added control of precision in AOs
2023-11-28 17:00:39 +01:00
952ca05bf0
Fix previous commit
2023-11-15 13:20:30 +01:00
f1764a5717
Better error message in trexio read
2023-11-15 13:03:07 +01:00
a7523fbf77
Now using posix_memalign
2023-10-06 11:33:33 +02:00
eaa44b45c4
Fixed bug in Jastrow en HPC
2023-09-27 22:12:26 +02:00
c70b7b246b
Fixed Jastrow GL for spin-independent Jastrow
2023-09-27 15:56:37 +02:00
0ddaf0cd29
cast
2023-09-26 17:34:57 +02:00
89a4a57c32
Added spin-independent Jastrow
2023-09-26 17:32:51 +02:00
ad378103a5
Fixed cast
2023-09-26 16:25:24 +02:00
1dc1c0f192
Fixed warning with Clang
2023-09-26 16:10:37 +02:00
233edeeae2
Fixed warning with Clang
2023-09-26 16:02:10 +02:00
ab596fe408
Fix CI
2023-09-26 15:18:22 +02:00
de98045fe4
Simplifying Fortran
2023-09-22 16:56:48 +02:00
0d9af3c497
Cleaning Fortran
2023-09-22 16:41:43 +02:00
50fa3aa754
Introduced qmckl_constants module
2023-09-22 09:33:54 +02:00
7a995a0f6b
Simplify Fortran call
2023-09-21 13:02:13 +02:00
0d2327cae3
Accelerated 1-body Jastrow
2023-09-21 12:37:57 +02:00
6939891ac3
Bug in J_gl
2023-09-14 17:41:45 +02:00
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
