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
1c5713f2f6
Add options for PGCC and PGF90 compilers
2022-10-13 10:30:56 +02:00
d6ddfda80a
Added dependency to config.h in makefiles
2022-10-11 17:56:28 +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
f15463b7aa
Merge pull request #90 from v1j4y/qmckl_python
...
Qmckl python
2022-10-11 09:39:47 +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
0035feb989
Moved fortran source in include
2022-10-07 14:33:27 +02:00
fe0ad737d8
Make --with-openmp default
2022-10-07 09:36:06 +02:00
0def40720d
Fixed --enable-hpc
2022-10-06 22:39:35 +02:00
5a0038e96f
Trying to fix pkgconfig
2022-10-06 10:26:49 +02:00
c66be3602a
debug flags
2022-10-06 10:22:59 +02:00
de6b2d27f3
Fix bug in configure
2022-09-28 18:00:16 +02:00
5c62bc1c71
Added --disable-doc to configure
2022-09-28 17:52:33 +02:00
c83dc804b4
Clean VFC probes
2022-09-28 16:37:50 +02:00
3f8ee854c4
Simplified VFC probes in Fortran
2022-09-28 11:35:15 +02:00
f2875ed133
Merge pull request #89 from PurplePachyderm/TREX-CoE-master
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Change vfc_ci wrapper library and config
2022-09-28 09:36:26 +02:00
Aurelien Delval
72274cda4e
Conditional ignore for qmckl_probes calls in distance test
2022-09-27 14:29:30 +00:00
Aurelien Delval
eab4e56c18
Add the Verificarlo probes library to LDFLAG
2022-09-27 14:09:34 +00:00
Aurelien Delval
f10a2fe91e
Modify the vfc_ci wrapper and its config
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- init and dump have to be called manually
- Few config changes to fix CI
2022-09-27 13:37:06 +00:00
98fdd5f1f3
Merge pull request #88 from PurplePachyderm/TREX-CoE-master
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Fix Verificarlo CI by setting the safe.directory git variable
2022-09-23 15:58:15 +02:00
Aurelien Delval
8a8eb1bc23
Fix Verificarlo CI by setting the safe.directory git variable
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The Verificarlo CI was failing du to a change in how git detects
repositories after a security vulnerability :
https://github.blog/2022-04-12-git-security-vulnerability-announced/
The simplest fix for now is probably to set the safe.directory get
variable to avoid the new behaviour.
2022-09-23 12:02:14 +02:00
858bdbf7f4
Cleaned qmckl_dgemm integration
2022-09-22 16:43:57 +02:00
8c388a93b7
Improve configure
2022-09-22 13:56:52 +02:00
eba2873316
Clean configure file
2022-09-22 13:37:29 +02:00
a1e5410dd4
Merge pull request #86 from v1j4y/qmckl_dgemm_integration
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qmckl dgemm integration
2022-09-22 12:20:17 +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
170109d986
Add the python API section
2022-08-31 16:45:11 +02:00
03dec7038e
Merge pull request #81 from TREX-CoE/add-python-api
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Adapt python API
2022-08-23 08:38:57 +02:00
e8c7a69c5a
Add qmckl_adjugate_safe proxy function
2022-08-22 17:31:15 +02:00
578bca9d52
Patch pip install in the Makefile
2022-08-22 13:11:53 +02:00
0d6a07705c
Merge branch 'master' into add-python-api
2022-08-22 12:11:07 +02:00
5a638d4697
Add typemaps for the qmckl_dgemm_safe
2022-08-22 12:06:06 +02:00
e05b589e79
Add qmckl_dgemm_safe proxy function
2022-08-22 12:05:28 +02:00
0e8161ca1f
Use the oldest-supported-numpy meta package
2022-08-22 10:13:01 +02:00
ada19167c7
Add macro for qmckl_last_error function
2022-08-18 19:22:52 +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
