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Accelerate HF
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@ -202,7 +202,7 @@ END_DOC
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double precision,allocatable :: C_vector_DIIS(:)
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double precision,allocatable :: scratch(:,:)
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integer :: i,j,k,i_DIIS,j_DIIS
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integer :: i,j,k,l,i_DIIS,j_DIIS
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double precision :: rcond, ferr, berr
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integer, allocatable :: iwork(:)
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integer :: lwork
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@ -222,38 +222,21 @@ END_DOC
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B_matrix_DIIS(:,:) = 0.d0
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do j=1,dim_DIIS
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j_DIIS = min(dim_DIIS,mod(iteration_SCF-j,max_dim_DIIS)+1)
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do i=1,dim_DIIS
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do i=1,dim_DIIS
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i_DIIS = min(dim_DIIS,mod(iteration_SCF-i,max_dim_DIIS)+1)
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! Compute product of two errors vectors
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call dgemm('N','N',ao_num,ao_num,ao_num, &
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1.d0, &
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error_matrix_DIIS(1,1,i_DIIS),size(error_matrix_DIIS,1), &
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error_matrix_DIIS(1,1,j_DIIS),size(error_matrix_DIIS,1), &
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0.d0, &
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scratch,size(scratch,1))
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! Compute Trace
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do k=1,ao_num
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B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + scratch(k,k)
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do l=1,ao_num
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do k=1,ao_num
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B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + &
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error_matrix_DIIS(k,l,i_DIIS) * error_matrix_DIIS(k,l,j_DIIS)
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enddo
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enddo
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enddo
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enddo
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! TODO : Could be simplified (to be checked)
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!
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! call dgemm('T','N', &
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! min(dim_DIIS,iteration_SCF), min(dim_DIIS,iteration_SCF), &
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! ao_num*ao_num, &
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! 1.d0, &
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! error_matrix_DIIS,size(error_matrix_DIIS,1)*size(error_matrix_DIIS,2), &
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! error_matrix_DIIS,size(error_matrix_DIIS,1)*size(error_matrix_DIIS,2), &
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! 0.d0, &
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! B_matrix_DIIS,size(B_matrix_DIIS,1))
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! Pad B matrix and build the X matrix
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C_vector_DIIS(:) = 0.d0
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