e2e46d0714
Moved documentation in share/doc
2021-04-30 01:26:19 +02:00
f0f6ac7d85
Added ee-distance computation
2021-04-26 01:47:29 +02:00
e18655b147
Added qmckl_electron
2021-04-21 01:56:47 +02:00
03c0abbf4e
Added gitignore
2021-04-21 00:00:38 +02:00
ff8330f8f9
Include lib.org
2021-04-09 11:26:04 +02:00
aa8a1fd3b1
Added AO struct
2021-04-01 01:26:07 +02:00
7642d336d1
Fixed memory leak
2021-03-31 01:52:43 +02:00
93b5e48a6b
Memory management
2021-03-30 22:40:56 +02:00
fac7e9d74f
Easier context
2021-03-30 14:51:23 +02:00
09c8f9700f
Fixed const in munit and tests
2021-03-29 01:39:12 +02:00
a295cfe22e
Compliant with CERT standard
2021-03-29 01:17:33 +02:00
be44127dba
Included auto-generation of Fortran in distances
2021-03-20 16:56:22 +01:00
676d5867bd
Fixed qmckl_memory
2021-03-18 23:55:50 +01:00
d10c84acbb
Fixed context
2021-03-18 19:12:39 +01:00
1af0bf053f
Memory checking
2021-03-18 18:02:34 +01:00
4bf71426e4
Rewrote context
2021-03-10 12:58:38 +01:00
342c337677
Separated org-mode files
2021-03-09 01:16:23 +01:00
56f5d9d56d
Error handling
2021-03-05 03:45:30 +01:00
680a0880b4
Added file names as properties
2020-12-24 17:47:36 +01:00
d2bab284ac
Tilde
2020-12-03 18:57:15 +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
3852dad53d
Reordering of powers in polynomials
2020-11-06 12:10:20 +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
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
959d4d1110
Added noexport
2020-10-25 15:16:02 +01:00
9fde54922e
Added make doc
2020-10-22 01:24:14 +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
fe3f30ebba
Introduced munit for testing
2020-10-17 01:10:54 +02:00
722d6dd540
Make test
2020-10-17 00:28:49 +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
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
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
90714f069b
Removed iso-c-bindings in C. Will be done for Fortran
2020-10-14 09:54:12 +02:00
