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Restored dgemm for AO to MO in doc version

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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
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org/qmckl_mo.org
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@ -666,6 +666,10 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
integer*8 :: i,j,k integer*8 :: i,j,k
double precision :: c1, c2, c3, c4, c5 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 do j=1,point_num
mo_vgl(:,:,j) = 0.d0 mo_vgl(:,:,j) = 0.d0
do k=1,ao_num do k=1,ao_num
@ -686,6 +690,18 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
end do end do
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 function qmckl_compute_mo_basis_mo_vgl_doc_f
#+end_src #+end_src