cf14f1c32b
Merge branch 'master' of github.com:TREX-CoE/qmckl
2023-05-26 09:51:52 +02:00
dee0054c34
More compact error checking in Jastrow
2023-05-26 09:51:15 +02:00
42d89b6e2f
Delete devskim.yml
2023-05-25 03:00:33 +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
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
