TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 20:36:01 +01:00
Code Issues Projects Releases Wiki Activity

Restored dgemm for AO to MO in doc version

Browse Source
This commit is contained in:
Anthony Scemama 2022-05-05 16:25:32 +02:00
parent 4367d03353
commit 5a833cf3f0
1 changed files with 34 additions and 18 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

16
org/qmckl_mo.org
View File

@ -666,6 +666,10 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
integer*8 :: i,j,k
double precision :: c1, c2, c3, c4, c5
integer*8 :: LDA, LDB, LDC
info = QMCKL_SUCCESS
if (.False.) then ! fast algorithm
do j=1,point_num
mo_vgl(:,:,j) = 0.d0
do k=1,ao_num
@ -686,6 +690,18 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
end do
end do
else ! dgemm
LDA = size(coef_normalized_t,1)
LDB = size(ao_vgl,1)
LDC = size(mo_vgl,1)
info = qmckl_dgemm(context,'N', 'N', mo_num, point_num*5_8, ao_num*1_8, 1.d0, &
coef_normalized_t, LDA, ao_vgl, LDB, &
0.d0, mo_vgl, LDC)
end if
end function qmckl_compute_mo_basis_mo_vgl_doc_f
#+end_src