02163ce52c
Fixing website
2021-03-06 20:05:36 +01:00
f26785b829
Fixing makefile
2021-03-06 19:36:46 +01:00
f03cff153e
Fixed makefile
2021-03-06 18:19:13 +01:00
88f1f82230
Updated doc generation
2021-03-06 14:46:01 +01:00
fd4a50ddee
Update README.org
2021-03-06 14:14:48 +01:00
56f5d9d56d
Error handling
2021-03-05 03:45:30 +01:00
6f2adf2921
qmckl_memory
2021-02-19 01:39:42 +01:00
680a0880b4
Added file names as properties
2020-12-24 17:47:36 +01:00
913b50099b
HTML
2020-12-03 18:59:25 +01:00
d2bab284ac
Tilde
2020-12-03 18:57:15 +01:00
Anthony Scemama
6dfa8692b3
Update CSS
2020-11-25 18:39:31 +01:00
23a370bc47
Merge branch 'main' of github.com:TREX-CoE/qmckl into main
2020-11-14 18:30:07 +01:00
6b797bd5d4
Added AO basis in context. Tests to do
2020-11-14 18:27:38 +01:00
d50737687c
Inline function in polynomials
2020-11-07 16:38:32 +01:00
03f46f7bb6
Merge branch 'main' of github.com:TREX-CoE/qmckl into main
2020-11-07 16:27:27 +01:00
352679919e
Fix GH workflow
2020-11-07 16:11:34 +01:00
3852dad53d
Reordering of powers in polynomials
2020-11-06 12:10:20 +01:00
abbc12e160
Transposed VGL in ao_polynomials
2020-11-06 11:01:33 +01:00
69fa53c877
Modified script for colorized html
2020-11-05 15:53:28 +01:00
09a6402783
Better org-mode for documentation
2020-11-05 15:34:58 +01:00
ccc1b835d1
Simplify org-mode
2020-11-05 15:27:25 +01:00
e774a725b9
Merging org files
2020-11-05 12:57:39 +01:00
2467214b3a
Introduced Gaussian basis functions
2020-11-05 00:46:19 +01:00
00a051af49
Added const attributes
2020-10-31 19:07:57 +01:00
7a5b5b096c
Changed tabs into spaces
2020-10-30 16:22:29 +01:00
7df788b42a
Add publication of documentation on gh-pages
2020-10-29 00:20:20 +01:00
3aaaabfad3
Added transa/transb in distances
2020-10-28 20:19:07 +01:00
8147ad22a7
Optimizations in polynomials
2020-10-28 19:28:27 +01:00
abc0e6b5ab
Optimized polynomials
2020-10-27 17:35:49 +01:00
1db7d327e7
Syntax coloring in html
2020-10-27 17:24:44 +01:00
2cc816766f
HTML Export file name
2020-10-26 19:44:21 +01:00
1a16defe35
Precision in tests
2020-10-26 19:41:07 +01:00
a20394f636
Indentation
2020-10-26 19:36:25 +01:00
d91cb765e3
Tests in Fortran
2020-10-26 19:33:31 +01:00
4c7b2213f4
Distance test in Fortran
2020-10-26 18:24:23 +01:00
f0c9226393
Allow tests in fortran
2020-10-26 16:51:16 +01:00
8df6823f50
Removed C interface from export
2020-10-25 15:25:15 +01:00
959d4d1110
Added noexport
2020-10-25 15:16:02 +01:00
5e9e74f743
Added polynomials
2020-10-25 15:03:01 +01:00
9fde54922e
Added make doc
2020-10-22 01:24:14 +02:00
Anthony Scemama
3286145e66
Update README.org
2020-10-22 00:51:32 +02:00
150518aef0
Added f90 example file
2020-10-22 00:50:07 +02:00
5f5465eaf9
Merge tests into single exe
2020-10-21 19:50:18 +02:00
c0a21d568a
Simplify makefile
2020-10-17 01:20:11 +02:00
3377b056df
Added tests to CI
2020-10-17 01:14:57 +02:00
fe3f30ebba
Introduced munit for testing
2020-10-17 01:10:54 +02:00
722d6dd540
Make test
2020-10-17 00:28:49 +02:00
456c6fc100
Updated Makefile
2020-10-17 00:00:57 +02:00
97cfd4d2b5
Added qmckl_malloc
2020-10-16 23:59:14 +02:00
ec7df80028
Add tag to check if memory pointers are valid
2020-10-16 23:38:35 +02:00
87cfdc88d3
updated tests, but tests fail
2020-10-16 19:52:11 +02:00
534e11cccb
Added tests
2020-10-16 19:42:12 +02:00
55676a9002
Moved Wiki documentation into the project
2020-10-16 18:28:00 +02:00
4236b33a4f
Worked on Makefiles
2020-10-16 13:58:05 +02:00
32d633bfb6
Fixed type in free
2020-10-15 12:36:52 +02:00
vijay
920f1a01d2
Merge branch 'main' into patch-1
2020-10-15 12:19:35 +02:00
Anthony Scemama
2a484d96f4
Merge pull request #2 from TREX-CoE/const-qualifier
...
Use const qualifiers with qmckl_context
2020-10-15 12:10:08 +02:00
Pablo Oliveira
a65d4b3648
Fix Makefile
2020-10-15 09:43:51 +02:00
Pablo Oliveira
739d0dba3c
Add const qualifier since context is immutable
2020-10-15 09:22:24 +02:00
vijay
a3d8b6f402
Changed to _qmckl_context_destroy_ to be consistent ZMQ
...
Changed _qmckl_context_destroy_ to be consistent ZMQ and other similar libraries.
2020-10-15 09:00:22 +02:00
Pablo Oliveira
e08d8d3d51
Remove trailing whitespace
2020-10-15 08:57:01 +02:00
vijay
be5bea1f85
Added a delete function to clear the qmckl_context instance.
...
Perhaps we want to organize garbage collection differently !? I thought it's a nice first commit to add a basic delete function to motivate the ways in which instances can be deleted. Obviously this is only a proposal to learn from. Note that no information is being sent (other than the fact that free has been called) about the contents of the _context_ instance after the call to the function.
2020-10-15 07:56:43 +02:00
Anthony Scemama
bccdd8224c
Update README.org
2020-10-14 09:55:08 +02:00
90714f069b
Removed iso-c-bindings in C. Will be done for Fortran
2020-10-14 09:54:12 +02:00
baf48d1987
Added some iso_c_bindings
2020-10-14 01:43:13 +02:00
Anthony Scemama
be89fd6fe2
Update README.org
2020-10-14 00:57:25 +02:00
6e18f16b82
Initial commit : context
2020-10-14 00:52:50 +02:00
