f04981edd8
Merge pull request #45 from TREX-CoE/trexio
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Trexio
2021-10-14 16:49:23 +02:00
1e8e91b61b
Minor changes in mo
2021-10-14 16:45:40 +02:00
8fb59bce14
Merge branch 'trexio' of github.com:TREX-CoE/qmckl into trexio
2021-10-14 16:33:06 +02:00
86c8187d7e
Fix broken builds
2021-10-14 16:32:58 +02:00
ef25dd3c2e
Update test-build.yml
2021-10-14 16:17:48 +02:00
c434f9507c
Update test-build.yml
2021-10-14 16:14:22 +02:00
b8f01737ea
Merge branch 'trexio' of github.com:TREX-CoE/qmckl into trexio
2021-10-14 11:57:00 +02:00
7b5a80e3d5
Use new trexio
2021-10-14 11:08:30 +02:00
c4467abb28
Merge branch 'master' into trexio
2021-10-14 10:52:35 +02:00
4e36bba278
Fixed distcheck with updated trexio
2021-10-14 10:50:51 +02:00
8d190de55a
Merge pull request #27 from PurplePachyderm/master
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Integration of Verificarlo CI
2021-10-13 15:03:50 +02:00
Aurélien Delval
3cf86817f4
Fix merge issue with qmckl_ao.org
2021-10-13 15:01:23 +02:00
Aurélien Delval
c84deac647
Merge branch 'master' into master
2021-10-13 14:11:07 +02:00
Pablo de Oliveira Castro
9c2d01b33d
Typo in orgmode table
2021-10-13 13:19:35 +02:00
bae4692154
Merge pull request #47 from TREX-CoE/sherman-determinant
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Sherman determinant
2021-10-13 12:17:11 +02:00
Pablo Oliveira
1859a2b6d7
Fix indentation
2021-10-13 12:03:18 +02:00
Pablo Oliveira
4f2e8b6d8e
Update determinant in the SM+WB splitting versions
2021-10-13 11:55:20 +02:00
Pablo Oliveira
9ca88679f9
Update determinant in Woodbury 3x3
2021-10-13 10:51:42 +02:00
Pablo Oliveira
94e9b13963
Update determinant in Woodbury 2x2 and fix tests
2021-10-13 10:45:54 +02:00
Pablo Oliveira
b05390a273
Update determinant in qmckl_sherman_morrison
2021-10-13 10:31:24 +02:00
6afb78429a
Added new test
2021-10-13 10:10:09 +02:00
Pablo de Oliveira Castro
7fdc1e8346
Merge branch 'master' into master
2021-10-13 09:32:31 +02:00
990cfd756e
Update test-build.yml
2021-10-12 11:48:48 +02:00
9f66bdc836
Update test-build.yml
2021-10-12 11:35:42 +02:00
6ac17bc76e
Merge pull request #46 from TREX-CoE/master
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Update test-build.yml
2021-10-12 11:28:02 +02:00
b0fa668c77
Update test-build.yml
2021-10-12 11:25:05 +02:00
f9cca71b5f
Merge branch 'master' into trexio
2021-10-12 00:26:48 +02:00
db59021544
Install HDF5 for trexio
2021-10-12 00:17:14 +02:00
d17b0f88d1
Install trexio in GH actions
2021-10-12 00:15:38 +02:00
f43a4ebff8
Reading MOs from TREXIO. Modified MOs API
2021-10-12 00:10:01 +02:00
vijay
f13d45f82f
Merge branch 'master' into master
2021-10-11 23:31:51 +02:00
e620e78938
Basis read from trexio
2021-10-11 23:26:12 +02:00
ecfe58a966
Fixed cppcheck in AOs
2021-10-11 22:53:50 +02:00
713008097a
Merge branch 'master' into trexio
2021-10-11 22:43:39 +02:00
27b17b57eb
Merge pull request #44 from v1j4y/bug_fix_modims
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Bug fix for modims.
2021-10-11 22:43:10 +02:00
v1j4y
faba6a0cdc
Bug fix for modims.
2021-10-11 18:27:58 +02:00
97e5392f5f
Added 1 function in trexio
2021-10-11 18:15:31 +02:00
5989eaac36
Added some functions for TREXIO basis
2021-10-11 17:35:40 +02:00
15d07b89a4
get functions in AO return error code
2021-10-11 17:35:15 +02:00
890e2de57d
Merge branch 'master' into trexio
2021-10-11 12:14:15 +02:00
0537b35536
Nucleus in trexio
2021-10-11 12:11:22 +02:00
vijay
ccd179397b
Merge branch 'master' into master
2021-10-11 10:07:59 +02:00
François Coppens
8535e3c0b5
Merge pull request #43 from fmgjcoppens/fix_context_passing
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Fix passing of context from Fortran interface to C. Not sure if this …
2021-10-10 16:24:43 +02:00
Francois Coppens
cd978e31d7
Repeated fixes for the rest of the kernels.
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- Context no longer corrupted due to inconsistent interface
- No longer any need for manual explicit trailing underscore in the function names of the C-source to compensate for the unnecessary C-interface in fortran.
- All tests pass.
2021-10-09 22:23:12 +02:00
Francois Coppens
6437591b66
Fixed
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- context (and other variables) passing between C-C. Can now passed by value.
- removed unnecessary Fortran C-interface; trailing underscore in C-function no longer necessary
- renamed C-function and Fortran-interface to C-function from qmckl_sherman_morrison_c_/qmckl_sherman_morrison to qmckl_sherman_morrison/qmckl_sherman_morrison
- removed unneccesary artificial pointer variables in qmckl_sherman_morrison and pass them by value.
2021-10-08 18:03:11 +02:00
e5feaf9d0d
Merge branch 'master' into trexio
2021-10-06 23:44:19 +02:00
af54e7a7dc
Checking context in SM
2021-10-06 23:44:06 +02:00
9d67a29122
Read electrons from trexio
2021-10-06 23:34:58 +02:00
97cdfa6df8
Prepare configure for trexio
2021-10-06 13:01:11 +02:00
71ad7abb7f
Fixed #40
2021-10-06 10:35:43 +02:00
