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https://github.com/LCPQ/quantum_package
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Symmetry OK
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ccd4e67357
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@ -18,10 +18,14 @@ program FourIdx
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! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
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! 1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num)
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double precision :: t0,t1
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call wall_time(t0)
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call four_index_transform_sym(ao_integrals_map,test_map, &
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mo_coef, size(mo_coef,1), &
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1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
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1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num)
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call wall_time(t1)
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print *, 'Time: ', t1-t0, 's'
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integer :: i,j,k,l
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real(integral_kind) :: integral1, integral2
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@ -140,7 +140,7 @@ subroutine four_index_transform(map_a,map_c,matrix_B,LDB, &
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call DGEMM('N','N', (a_end-a_start+1), (c_end-c_start+1), &
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(k_end-k_start+1), matrix_B(l, d), &
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T(a_start,k_start,b), size(T,1), &
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matrix_B(k_start,k_start), size(matrix_B,1), 1.d0, &
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matrix_B(k_start,c_start), size(matrix_B,1), 1.d0, &
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U(a_start,c_start,b), size(U,1) )
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enddo
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@ -20,10 +20,11 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
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integer, intent(in) :: a_start, b_start, c_start, d_start
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integer, intent(in) :: a_end , b_end , c_end , d_end
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double precision, allocatable :: T(:,:,:), U(:,:,:), V(:,:,:)
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double precision, allocatable :: T(:,:), U(:,:,:), V(:,:)
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double precision, allocatable :: T2d(:,:), V2d(:,:)
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integer :: i_max, j_max, k_max, l_max
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integer :: i_min, j_min, k_min, l_min
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integer :: i, j, k, l
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integer :: i, j, k, l, ik
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integer :: a, b, c, d
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double precision, external :: get_ao_bielec_integral
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integer(key_kind) :: idx
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@ -68,8 +69,8 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
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!$OMP i_start,i_end,j_start,j_end,k_start,k_end,l_start,l_end,&
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!$OMP i_min,i_max,j_min,j_max,k_min,k_max,l_min,l_max, &
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!$OMP map_a,map_c,matrix_B) &
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!$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx, &
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!$OMP a,b,c,d,tmp)
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!$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx,ik, &
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!$OMP a,b,c,d,tmp,T2d,V2d)
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allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) )
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allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) )
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@ -97,6 +98,12 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
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enddo
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!$OMP END DO
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allocate( T2d((i_end-i_start+1)*(k_end-k_start+2)/2, j_start:j_end), &
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V2d((i_end-i_start+1)*(k_end-k_start+2)/2, b_start:b_end), &
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V(i_start:i_end, k_start:k_end), &
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T(k_start:k_end, a_start:a_end) )
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!$OMP DO SCHEDULE(dynamic)
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do d=d_start,d_end
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U = 0.d0
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@ -105,58 +112,87 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
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cycle
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endif
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print *, d, l
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allocate( T(i_start:i_end, k_start:k_end, j_start:j_end), &
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V(a_start:a_end, k_start:k_end, j_start:j_end) )
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T = 0.d0
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T2d = 0.d0
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do a=2,a_array(1,1,l-l_start+1)
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i = a_array(1,a,l-l_start+1)
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j = a_array(2,a,l-l_start+1)
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k = a_array(3,a,l-l_start+1)
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T(i, k,j) = transfer(a_array(4,a,l-l_start+1), 1.d0)
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T(k, i,j) = transfer(a_array(4,a,l-l_start+1), 1.d0)
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ik = (i-i_start+1) + ishft( (k-k_start+1)*(k-k_start), -1)
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T2d(ik,j) = transfer(a_array(4,a,l-l_start+1), 1.d0)
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enddo
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! V = 0.d0
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! do a=a_start,a_end
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! do k=k_start,k_end
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! V2d = 0.d0
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! do b=b_start,d
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! do j=j_start,j_end
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! do i=i_start,i_end
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! V(a,k,j) = V(a,k,j) + T(i,k,j)*matrix_B(i,a)
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! do ik=1, ishft( (i_end-i_start+1)*(i_end-i_start+2), -1)
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! V2d(ik,b) = V2d(ik,b) + T2d(ik,j)*matrix_B(j,b)
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! enddo
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! enddo
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! enddo
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! enddo
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call DGEMM('T','N', (a_end-a_start+1), &
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(k_end-k_start+1)*(j_end-j_start+1), &
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(i_end-i_start+1), 1.d0, &
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matrix_B(i_start,a_start), size(matrix_B,1), &
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T(i_start,k_start,j_start), size(T,1), 0.d0, &
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V(a_start,k_start,j_start), size(V, 1) )
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call DGEMM('N','N', ishft( (i_end-i_start+1)*(i_end-i_start+2), -1),&
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(d-b_start+1), &
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(j_end-j_start+1), 1.d0, &
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T2d(1,j_start), size(T2d,1), &
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matrix_B(j_start,b_start), size(matrix_B,1),0.d0, &
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V2d(1,b_start), size(V2d,1) )
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deallocate(T)
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allocate( T(a_start:a_end, k_start:k_end, b_start:b_end) )
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do b=b_start,d
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V(:,:) = 0.d0
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ik = 0
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do k=k_start,k_end
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do i=i_start,k
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ik = ik+1
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V(i,k) = V2d(ik,b)
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enddo
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enddo
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call DGEMM('N','N', (a_end-a_start+1)*(k_end-k_start+1), &
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(d-b_start+1), &
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(j_end-j_start+1), 1.d0, &
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V(a_start,k_start,j_start), size(V,1)*size(V,2), &
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matrix_B(j_start,b_start), size(matrix_B,1),0.d0, &
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T(a_start,k_start,b_start), size(T,1)*size(T,2) )
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! T = 0.d0
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! do a=a_start,b
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! do k=k_start,k_end
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! do i=i_start,k
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! T(k,a) = T(k,a) + V(i,k)*matrix_B(i,a)
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! enddo
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! do i=k+1,i_end
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! T(k,a) = T(k,a) + V(k,i)*matrix_B(i,a)
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! enddo
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! enddo
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! enddo
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call DSYMM('L','U', (k_end-k_start+1), (b-a_start+1), &
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1.d0, &
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V(i_start,k_start), size(V,1), &
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matrix_B(i_start,a_start), size(matrix_B,1),0.d0, &
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T(k_start,a_start), size(T,1) )
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deallocate(V)
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do b=b_start,b_end
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call DGEMM('N','N', (a_end-a_start+1), (c_end-c_start+1), &
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(k_end-k_start+1), matrix_B(l, d), &
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T(a_start,k_start,b), size(T,1), &
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matrix_B(k_start,k_start), size(matrix_B,1), 1.d0, &
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! do c=c_start,b
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! do a=a_start,c
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! do k=k_start,k_end
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! U(a,c,b) = U(a,c,b) + T(k,a)*matrix_B(k,c)*matrix_B(l,d)
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! enddo
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! enddo
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! enddo
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call DGEMM('T','N', (b-a_start+1), (b-c_start+1), &
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(k_end-k_start+1), matrix_B(l, d), &
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T(k_start,a_start), size(T,1), &
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matrix_B(k_start,c_start), size(matrix_B,1), 1.d0, &
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U(a_start,c_start,b), size(U,1) )
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! do c=b+1,c_end
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! do a=a_start,b
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! do k=k_start,k_end
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! U(a,c,b) = U(a,c,b) + T(k,a)*matrix_B(k,c)*matrix_B(l,d)
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! enddo
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! enddo
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! enddo
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if (b < b_end) then
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call DGEMM('T','N', (b-a_start+1), (c_end-b), &
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(k_end-k_start+1), matrix_B(l, d), &
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T(k_start,a_start), size(T,1), &
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matrix_B(k_start,b+1), size(matrix_B,1), 1.d0, &
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U(a_start,b+1,b), size(U,1) )
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endif
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enddo
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deallocate(T)
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enddo
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idx = 0_8
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@ -182,7 +218,7 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
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enddo
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!$OMP END DO
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deallocate(key,value)
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deallocate(key,value,V,T)
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!$OMP END PARALLEL
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call munmap( &
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