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Restored dgemm for AO to MO in doc version

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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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52
org/qmckl_mo.org
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@ -666,25 +666,41 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
integer*8 :: i,j,k
double precision :: c1, c2, c3, c4, c5
do j=1,point_num
mo_vgl(:,:,j) = 0.d0
do k=1,ao_num
if (ao_vgl(k,1,j) /= 0.d0) then
c1 = ao_vgl(k,1,j)
c2 = ao_vgl(k,2,j)
c3 = ao_vgl(k,3,j)
c4 = ao_vgl(k,4,j)
c5 = ao_vgl(k,5,j)
do i=1,mo_num
mo_vgl(i,1,j) = mo_vgl(i,1,j) + coef_normalized_t(i,k) * c1
mo_vgl(i,2,j) = mo_vgl(i,2,j) + coef_normalized_t(i,k) * c2
mo_vgl(i,3,j) = mo_vgl(i,3,j) + coef_normalized_t(i,k) * c3
mo_vgl(i,4,j) = mo_vgl(i,4,j) + coef_normalized_t(i,k) * c4
mo_vgl(i,5,j) = mo_vgl(i,5,j) + coef_normalized_t(i,k) * c5
end do
end if
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
if (ao_vgl(k,1,j) /= 0.d0) then
c1 = ao_vgl(k,1,j)
c2 = ao_vgl(k,2,j)
c3 = ao_vgl(k,3,j)
c4 = ao_vgl(k,4,j)
c5 = ao_vgl(k,5,j)
do i=1,mo_num
mo_vgl(i,1,j) = mo_vgl(i,1,j) + coef_normalized_t(i,k) * c1
mo_vgl(i,2,j) = mo_vgl(i,2,j) + coef_normalized_t(i,k) * c2
mo_vgl(i,3,j) = mo_vgl(i,3,j) + coef_normalized_t(i,k) * c3
mo_vgl(i,4,j) = mo_vgl(i,4,j) + coef_normalized_t(i,k) * c4
mo_vgl(i,5,j) = mo_vgl(i,5,j) + coef_normalized_t(i,k) * c5
end do
end if
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_src