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Comment to optimize DIIS
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@ -218,7 +218,7 @@ END_DOC
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scratch(ao_num,ao_num) &
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)
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! Compute the matrices B and X
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! Compute the matrices B and X
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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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@ -226,7 +226,7 @@ END_DOC
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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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! 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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@ -235,7 +235,7 @@ END_DOC
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0.d0, &
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scratch,size(scratch,1))
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! Compute Trace
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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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@ -243,6 +243,17 @@ END_DOC
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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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