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mat to vec index
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@ -173,10 +173,7 @@ BEGIN_PROVIDER [integer, n_core_inact_act_orb ]
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END_DOC
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n_core_inact_act_orb = (n_core_orb + n_inact_orb + n_act_orb)
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), core_bitmask , (N_int,2) ]
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implicit none
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BEGIN_DOC
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@ -443,5 +440,4 @@ BEGIN_PROVIDER [integer, list_all_but_del_orb, (n_all_but_del_orb)]
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endif
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enddo
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END_PROVIDER
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END_PROVIDER
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61
src/utils_trust_region/mat_to_vec_index.irp.f
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61
src/utils_trust_region/mat_to_vec_index.irp.f
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@ -0,0 +1,61 @@
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! Matrix to vector index
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! *Compute the index i of a vector element from the indexes p,q of a
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! matrix element*
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! Lower diagonal matrix (p,q), p > q -> vector (i)
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! If a matrix is antisymmetric it can be reshaped as a vector. And the
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! vector can be reshaped as an antisymmetric matrix
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! \begin{align*}
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! \begin{pmatrix}
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! 0 & -1 & -2 & -4 \\
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! 1 & 0 & -3 & -5 \\
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! 2 & 3 & 0 & -6 \\
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! 4 & 5 & 6 & 0
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! \end{pmatrix}
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! \Leftrightarrow
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! \begin{pmatrix}
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! 1 & 2 & 3 & 4 & 5 & 6
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! \end{pmatrix}
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! \end{align*}
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! !!! Here the algorithm only work for the lower diagonal !!!
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! Input:
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! | p,q | integer | indexes of a matrix element in the lower diagonal |
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! | | | p > q, q -> column |
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! | | | p -> row, |
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! | | | q -> column |
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! Input:
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! | i | integer | corresponding index in the vector |
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subroutine mat_to_vec_index(p,q,i)
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include 'pi.h'
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implicit none
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! Variables
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! in
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integer, intent(in) :: p,q
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! out
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integer, intent(out) :: i
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! internal
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integer :: a,b
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double precision :: da
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! Calculation
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a = p-1
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b = a*(a-1)/2
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i = q+b
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end subroutine
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