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
78cf825219
Caching of tangled files for better behvior of make
2023-03-31 15:10:30 +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
da70f7a032
Fixed Fortran dependencies in parallel builds
2023-03-02 11:10:44 +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
a051a1dd7d
Merge pull request #108 from fmgjcoppens/sm_splitting_fortran
...
SM Splitting Fortran doc-kernel
2023-02-27 15:37:43 +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
0834c77946
Merge pull request #107 from fmgjcoppens/generate_private
...
Generate private C-header / Fortran interface
2023-02-23 18:40:14 +01:00
Francois Coppens
7c57fe2b6f
Added fucntion that generates private fortran interfaces to C functions.
2023-02-23 17:30:12 +01:00
Francois Coppens
216fcebf70
Added fucntion that generates private c headers.
2023-02-23 16:17:39 +01:00
Francois Coppens
60a2d2c986
Fixes tab-key not working to open/close Org-mode sections in Emacs Evil mode.
...
Fix works on Linux and macOS.
2023-02-23 15:03:33 +01:00
1a0ea315ad
Merge pull request #102 from fmgjcoppens/master
...
Fixed minor SIMD bug in tests.
2023-02-16 16:16:43 +01:00
Francois Coppens
b0f05b7c25
Commented out unused testdata.
2023-02-16 15:58:57 +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
6a637c394e
Merge pull request #103 from haampie/patch-1
...
bash -> sh
2023-02-14 13:46:31 +01:00
4c27eb0078
Merge pull request #104 from haampie/patch-2
...
Use encoding in open
2023-02-14 13:33:39 +01:00
Harmen Stoppels
13f208165c
Use encoding in open
...
Python's open is locale dependent, LC_ALL=C may open it in ascii mode and fail
2023-02-14 11:18:51 +01:00
Harmen Stoppels
eb8d8bf34e
bash -> sh
2023-02-14 11:04:04 +01:00
Francois Coppens
87d6acb49a
Adding documentation to ORG file.
2023-02-13 17:50:20 +01:00
