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overlap with dgemm
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@ -12,32 +12,27 @@
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double precision :: accu_d, accu_nd
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double precision, allocatable :: tmp(:,:)
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! TODO : re do the DEGEMM
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! overlap_bi_ortho = 0.d0
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! do i = 1, mo_num
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! do k = 1, mo_num
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! do m = 1, ao_num
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! do n = 1, ao_num
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! overlap_bi_ortho(k,i) += ao_overlap(n,m) * mo_l_coef(n,k) * mo_r_coef(m,i)
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! enddo
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! enddo
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! enddo
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! enddo
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overlap_bi_ortho = 0.d0
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do i = 1, mo_num
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do k = 1, mo_num
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do m = 1, ao_num
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do n = 1, ao_num
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overlap_bi_ortho(k,i) += ao_overlap(n,m) * mo_l_coef(n,k) * mo_r_coef(m,i)
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enddo
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enddo
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enddo
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enddo
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! allocate( tmp(mo_num,ao_num) )
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!
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! ! tmp <-- L.T x S_ao
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! call dgemm( "T", "N", mo_num, ao_num, ao_num, 1.d0 &
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! , mo_l_coef, size(mo_l_coef, 1), ao_overlap, size(ao_overlap, 1) &
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! , 0.d0, tmp, size(tmp, 1) )
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!
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! ! S <-- tmp x R
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! call dgemm( "N", "N", mo_num, mo_num, ao_num, 1.d0 &
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! , tmp, size(tmp, 1), mo_r_coef, size(mo_r_coef, 1) &
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! , 0.d0, overlap_bi_ortho, size(overlap_bi_ortho, 1) )
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!
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! deallocate( tmp )
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allocate( tmp(mo_num,ao_num) )
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! tmp <-- L.T x S_ao
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call dgemm( "T", "N", mo_num, ao_num, ao_num, 1.d0 &
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, mo_l_coef(1,1), size(mo_l_coef, 1), ao_overlap(1,1), size(ao_overlap, 1) &
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, 0.d0, tmp(1,1), size(tmp, 1) )
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! S <-- tmp x R
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call dgemm( "N", "N", mo_num, mo_num, ao_num, 1.d0 &
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, tmp(1,1), size(tmp, 1), mo_r_coef(1,1), size(mo_r_coef, 1) &
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, 0.d0, overlap_bi_ortho(1,1), size(overlap_bi_ortho, 1) )
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deallocate(tmp)
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do i = 1, mo_num
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overlap_diag_bi_ortho(i) = overlap_bi_ortho(i,i)
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@ -84,20 +79,41 @@ END_PROVIDER
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END_DOC
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implicit none
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integer :: i, j, p, q
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integer :: i, j, p, q
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double precision, allocatable :: tmp(:,:)
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overlap_mo_r = 0.d0
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overlap_mo_l = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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do p = 1, ao_num
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do q = 1, ao_num
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overlap_mo_r(j,i) += mo_r_coef(q,i) * mo_r_coef(p,j) * ao_overlap(q,p)
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overlap_mo_l(j,i) += mo_l_coef(q,i) * mo_l_coef(p,j) * ao_overlap(q,p)
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enddo
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enddo
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enddo
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enddo
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!overlap_mo_r = 0.d0
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!overlap_mo_l = 0.d0
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!do i = 1, mo_num
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! do j = 1, mo_num
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! do p = 1, ao_num
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! do q = 1, ao_num
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! overlap_mo_r(j,i) += mo_r_coef(q,i) * mo_r_coef(p,j) * ao_overlap(q,p)
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! overlap_mo_l(j,i) += mo_l_coef(q,i) * mo_l_coef(p,j) * ao_overlap(q,p)
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! enddo
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! enddo
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! enddo
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!enddo
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allocate( tmp(mo_num,ao_num) )
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tmp = 0.d0
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call dgemm( "T", "N", mo_num, ao_num, ao_num, 1.d0 &
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, mo_r_coef(1,1), size(mo_r_coef, 1), ao_overlap(1,1), size(ao_overlap, 1) &
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, 0.d0, tmp(1,1), size(tmp, 1) )
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call dgemm( "N", "N", mo_num, mo_num, ao_num, 1.d0 &
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, tmp(1,1), size(tmp, 1), mo_r_coef(1,1), size(mo_r_coef, 1) &
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, 0.d0, overlap_mo_r(1,1), size(overlap_mo_r, 1) )
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tmp = 0.d0
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call dgemm( "T", "N", mo_num, ao_num, ao_num, 1.d0 &
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, mo_l_coef(1,1), size(mo_l_coef, 1), ao_overlap(1,1), size(ao_overlap, 1) &
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, 0.d0, tmp(1,1), size(tmp, 1) )
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call dgemm( "N", "N", mo_num, mo_num, ao_num, 1.d0 &
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, tmp(1,1), size(tmp, 1), mo_l_coef(1,1), size(mo_l_coef, 1) &
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, 0.d0, overlap_mo_l(1,1), size(overlap_mo_l, 1) )
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deallocate(tmp)
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END_PROVIDER
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