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Fixed NaN bug in DIIS
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4ac514dd63
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@ -186,7 +186,7 @@ END_DOC
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implicit none
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double precision,intent(in) :: Fock_matrix_DIIS(ao_num,ao_num,*),error_matrix_DIIS(ao_num,ao_num,*)
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double precision,intent(in) :: Fock_matrix_DIIS(ao_num,ao_num,dim_DIIS),error_matrix_DIIS(ao_num,ao_num,dim_DIIS)
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integer,intent(in) :: iteration_SCF, size_Fock_matrix_AO
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double precision,intent(inout):: Fock_matrix_AO_(size_Fock_matrix_AO,ao_num)
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integer,intent(inout) :: dim_DIIS
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@ -212,11 +212,12 @@ END_DOC
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)
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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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do i=1,dim_DIIS
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j_DIIS = mod(iteration_SCF-j,max_dim_DIIS)+1
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i_DIIS = mod(iteration_SCF-i,max_dim_DIIS)+1
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j_DIIS = min(dim_DIIS,mod(iteration_SCF-j,max_dim_DIIS)+1)
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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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@ -229,7 +230,6 @@ END_DOC
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! Compute Trace
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B_matrix_DIIS(i,j) = 0.d0
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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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enddo
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@ -238,12 +238,11 @@ END_DOC
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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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do i=1,dim_DIIS
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B_matrix_DIIS(i,dim_DIIS+1) = -1.d0
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B_matrix_DIIS(dim_DIIS+1,i) = -1.d0
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C_vector_DIIS(i) = 0.d0
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enddo
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B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1) = 0.d0
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C_vector_DIIS(dim_DIIS+1) = -1.d0
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deallocate(scratch)
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@ -259,9 +258,10 @@ END_DOC
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allocate(AF(dim_DIIS+1,dim_DIIS+1))
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allocate(ipiv(2*(dim_DIIS+1)), iwork(2*(dim_DIIS+1)) )
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allocate(scratch(lwork,1))
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scratch(:,1) = 0.d0
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anorm = dlange('1', dim_DIIS+1, dim_DIIS+1, B_matrix_DIIS, &
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size(B_matrix_DIIS,1), scratch)
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size(B_matrix_DIIS,1), scratch(1,1))
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AF(:,:) = B_matrix_DIIS(:,:)
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call dgetrf(dim_DIIS+1,dim_DIIS+1,AF,size(AF,1),ipiv,info)
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