v1j4y
9d542238e3
Finished KE. #41
2021-10-11 17:37:25 +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
v1j4y
9722f09221
Add org file. #41
2021-10-11 16:12:14 +02:00
v1j4y
705af0b084
Working on local energy. #41
2021-10-11 16:06:23 +02:00
v1j4y
2b54d2bdf6
Added sign for V_en term. #41
2021-10-11 14:10:13 +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
v1j4y
88178c5efa
Added electron and nucleus potential. #41
2021-10-11 11:34:42 +02:00
vijay
ccd179397b
Merge branch 'master' into master
2021-10-11 10:07:59 +02:00
v1j4y
2959281a10
Removed qmckl_blas_func header. #41
2021-10-11 10:04:27 +02:00
vijay
883774dba4
Merge branch 'master' into wf_det_grad_cof
2021-10-11 09:56:29 +02:00
François Coppens
8535e3c0b5
Merge pull request #43 from fmgjcoppens/fix_context_passing
...
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.
...
- 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
...
- 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
v1j4y
3668851412
Improved calculation of MOs with one big dgemm. #41
2021-10-08 00:56:00 +02:00
v1j4y
fe72422918
Added det value and adjoint. #41
2021-10-07 14:13:40 +02:00
v1j4y
d24f268369
Added test for invert. #41
2021-10-07 14:01:40 +02:00
v1j4y
2735b31c12
Added alpha and beta matrices for all quantities. #41
2021-10-07 00:27:01 +02:00
v1j4y
13c9c9f358
Added fortran interface for qmckl_invert. #41
2021-10-07 00:26:35 +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
v1j4y
00d85528c5
Added alpha and beta det matrices. #41
2021-10-06 17:59:44 +02:00
v1j4y
cf394ce171
Fixed bug in get_det_vgl, now compiles. #41
2021-10-06 17:29:53 +02:00
v1j4y
5a280e877f
removed pointer for type variable. #41
2021-10-06 16:49:21 +02:00
97cdfa6df8
Prepare configure for trexio
2021-10-06 13:01:11 +02:00
vijay
e8be52e59b
Merge branch 'master' into wf_det_grad_cof
2021-10-06 10:39:13 +02:00
v1j4y
86ae704363
Improved doc. #41
2021-10-06 10:38:55 +02:00
71ad7abb7f
Fixed #40
2021-10-06 10:35:43 +02:00
6d19d416fa
Merge branch 'master' into master
2021-10-06 09:34:45 +02:00
73c8400f0b
Merge pull request #31 from v1j4y/ao_mo_vj
...
MOs
2021-10-06 09:30:47 +02:00
v1j4y
d416c5dd77
Working on calculation of inverse. #41
2021-10-05 13:26:55 +02:00
v1j4y
bb21cbed69
Working on matrix inv. #41
2021-10-04 22:45:44 +02:00
v1j4y
59d4c91edf
Updated name change to header files. #41
2021-10-04 17:03:12 +02:00
v1j4y
77a6155bb0
Renamed file. #41
2021-10-04 16:53:15 +02:00
v1j4y
5e399a423e
Added det struct to context. #41
2021-10-04 16:52:13 +02:00
v1j4y
72777cb6a0
Merge branch 'ao_mo_vj' into wf_det_grad_cof
2021-10-04 15:46:59 +02:00
v1j4y
5746487c2e
Fixed ordering in Doc. #32
2021-10-04 15:46:47 +02:00
v1j4y
377ccf78e9
merge.
2021-10-04 15:46:02 +02:00
v1j4y
f3a3c8f0b1
Improved doc for context. #32
2021-10-04 15:43:41 +02:00
v1j4y
e425b24303
Added context. #41
2021-10-04 15:42:22 +02:00
v1j4y
90a560138d
Initial commit. #41
2021-10-04 09:54:34 +02:00
v1j4y
d8dea5e855
Fixed test. #32
2021-10-04 09:50:16 +02:00
v1j4y
0c0f8e53d0
Added test for MO but deactivated because slow. #32
2021-10-04 09:08:38 +02:00
v1j4y
4df8a5e066
Fixed bug in mo_coef dimensions.
2021-10-01 00:23:07 +02:00
v1j4y
f557035e28
Fixed bug in mo_dims.
2021-09-29 18:55:02 +02:00
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
