v1j4y
296a2886ff
Added reading actual mo coef for testing. #32
2021-09-29 18:12:41 +02:00
vijay
5557187b0d
Merge branch 'master' into ao_mo_vj
2021-09-29 00:33:07 +02:00
e180354cbc
Added MOs for CHBrClF
2021-09-29 00:25:50 +02:00
1cf1956fa3
Merge branch 'master' of github.com:TREX-CoE/qmckl
2021-09-28 22:46:30 +02:00
v1j4y
25bb2fd97e
Fixed dimensions in call to DGEMM. #32
2021-09-27 23:36:11 +02:00
v1j4y
97749325b1
Removed TransA and TransB.
2021-09-27 22:37:51 +02:00
v1j4y
5220df5185
Checking ao -> mo.
2021-09-27 22:06:49 +02:00
v1j4y
d3311ec2d9
Testing provide mo.
2021-09-27 22:01:13 +02:00
v1j4y
922c52c36a
Compiles locally. #32
2021-09-27 18:41:01 +02:00
v1j4y
5a095c490d
Check whether MO basis has been initialized before computations. #32
2021-09-27 18:39:45 +02:00
v1j4y
c1c5a4a8aa
Provided function to check for MO basis. #32
2021-09-27 18:30:59 +02:00
v1j4y
ff124cb62c
Deactivate mo test atm.
2021-09-27 18:20:41 +02:00
v1j4y
a055732227
Fixed bug and working on tests for MOs. #32
2021-09-27 18:17:21 +02:00
v1j4y
ff5e7882d0
Working on adding TransA and TransB to DGEMM. #32
2021-09-27 18:16:51 +02:00
v1j4y
a52d6683cc
Allow 0 beta electrons. #32
2021-09-27 17:18:43 +02:00
vijay
8db2c94d67
Merge branch 'master' into ao_mo_vj
2021-09-27 11:31:50 +02:00
v1j4y
8463793114
Fixed bug in factor_een_e_deriv_e. Now everything checks out.
2021-09-27 11:27:49 +02:00
v1j4y
d19fa51ded
Fixed bugs. Now gives the correct J_{een}.
2021-09-27 10:58:20 +02:00
574ce713d2
Removed walk_num in AOs
2021-09-23 11:16:54 +02:00
d3188937f7
Fix normalization in AOs
2021-09-23 10:47:08 +02:00
v1j4y
3474987940
deactivate factor_een test atm.
2021-09-22 15:51:28 +02:00
v1j4y
b0a4d08ad8
Fixed sub in een_rescaled_e.
2021-09-22 15:47:39 +02:00
v1j4y
e4beaff674
Test added for een_rescale_n_deriv_e.
2021-09-22 12:20:39 +02:00
v1j4y
06c02101e4
Test added for een_rescale_e_deriv_e.
2021-09-22 11:42:45 +02:00
v1j4y
3fcccef686
Checking the build.
2021-09-21 12:43:23 +02:00
v1j4y
54e1b2af31
Working on remaining tests.
2021-09-21 12:05:03 +02:00
v1j4y
99cf1cfca0
Cleaned some tests.
2021-09-21 11:52:46 +02:00
3f0b8414ec
Merge branch 'master' of github.com:TREX-CoE/qmckl
2021-09-21 09:56:13 +02:00
vijay
6dd5736845
Merge branch 'master' into ao_mo_vj
2021-09-19 16:37:09 +02:00
Francois Coppens
0a179be8f3
- Regularised function declarations argument syntax.
...
- Added asserts in test to check for NULL pointers.
2021-09-18 18:07:05 +02:00
Francois Coppens
908e52b855
All Fortran interfaces to C/C++ added and tested. Library and tests compile smoothly.
2021-09-16 17:24:19 +02:00
Francois Coppens
c9e6bcdab1
Almost done with fixing interfaces.
2021-09-16 13:44:12 +02:00
v1j4y
3fa60a3009
Implemented MOs. Needs testing. #32
2021-09-15 18:30:41 +02:00
v1j4y
eaede28a73
Tests pass for qmckl_dgemm. #32 .
2021-09-15 16:21:42 +02:00
v1j4y
cf3550b6b7
Fixed some bugs, now compiles.
2021-09-15 11:55:45 +02:00
vijay
61751c307f
Merge branch 'master' into ao_mo_vj
2021-09-15 11:21:21 +02:00
Francois Coppens
51bddd0864
- Added Fortran- and C-interface blocks in Naive Sherman Morrison section.
...
- Changed the name qmckl_sherman_morrison_c to qmckl_sherman_morrison_c_ to compensate for added '_' by Fortran compiler.
2021-09-15 10:52:00 +02:00
Francois Coppens
37a408c9dd
Add fortran interface
2021-09-14 15:08:26 +02:00
v1j4y
65a9b79b7c
Added Properties for interface auto generation.
2021-09-14 12:13:17 +02:00
Francois Coppens
36f930b8f7
- Removed AM_FCFLAGS = -fno-underscoring from Makefile.am again.
...
- Removed all Fortran code from the org/qmckl_sherman_morrison_woodbury.org file to prevent the appearance of *_ symbol names in libqmckl.so due to the use of Fortran compiler.
- Removed all compiler warings due to imlpicit call to fabs() by including math.h
- Removed all the cppcheck warnings of unsused variables by casting return-value function calls to void when the return value is not used. #25
2021-09-10 17:29:40 +02:00
5bedc582b5
Merge branch 'master' of github.com:TREX-CoE/qmckl
2021-09-09 09:32:40 +02:00
007ae2f9a4
Comments
2021-09-09 09:32:36 +02:00
François Coppens
004ec2a2a7
Merge branch 'TREX-CoE:master' into sherman-morrison-woodbury
2021-09-08 16:51:38 +02:00
v1j4y
42639bcbff
Added a TODO. #32
2021-09-07 16:43:25 +02:00
v1j4y
a41c67b94f
Working on qmckl_dgemm.
2021-09-07 16:36:26 +02:00
Francois Coppens
37d5ff61ff
- Updated Perfomance recommendations, did some rewriting of parts of the text and removed more typos.
2021-09-07 12:22:39 +02:00
Francois Coppens
78c574af49
Improved documentation and Requirements sections.
2021-09-07 11:22:54 +02:00
Francois Coppens
dcd6428c50
* Moved Helper functions to the end
...
* Typo fixed
2021-09-07 09:28:36 +02:00
v1j4y
d704b19c13
Some improvements to the description.
2021-09-06 07:45:10 +02:00
Francois Coppens
ef04e3df9b
Added realistic tests to all kernels. Everything compiles fine.
2021-09-05 11:22:41 +02:00
