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minor fix in scf
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@ -234,7 +234,7 @@ END_DOC
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endif
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enddo
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enddo
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deallocate(scratch)
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! Pad B matrix and build the X matrix
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do i=1,dim_DIIS
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@ -254,8 +254,8 @@ END_DOC
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ipiv(dim_DIIS+1) &
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)
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double precision, allocatable :: AF(:,:)
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allocate (AF(dim_DIIS+1,dim_DIIS+1))
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double precision, allocatable :: AF(:,:),scratch_d1(:)
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allocate (AF(dim_DIIS+1,dim_DIIS+1),scratch_d1(1))
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double precision :: rcond, ferr, berr
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integer :: iwork(dim_DIIS+1), lwork
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@ -268,13 +268,13 @@ END_DOC
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rcond, &
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ferr, &
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berr, &
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scratch,-1, &
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scratch_d1,-1, &
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iwork, &
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info &
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)
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lwork = int(scratch(1,1))
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deallocate(scratch)
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allocate(scratch(lwork,1))
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lwork = int(scratch_d1(1))
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deallocate(scratch_d1)
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allocate(scratch_d1(lwork))
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call dsysvx('N','U',dim_DIIS+1,1, &
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B_matrix_DIIS,size(B_matrix_DIIS,1), &
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@ -285,11 +285,11 @@ END_DOC
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rcond, &
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ferr, &
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berr, &
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scratch,size(scratch), &
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scratch_d1,size(scratch_d1), &
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iwork, &
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info &
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)
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deallocate(scratch,ipiv)
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deallocate(scratch_d1,ipiv)
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if(info < 0) then
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stop 'bug in DIIS'
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