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CI Overlap matrix
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@ -51,3 +51,31 @@ BEGIN_PROVIDER [ double precision, ci_h_psidet, (size_ci_h_psidet) ]
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ci_overlap_matrix, (size_ci_overlap_matrix) ]
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implicit none
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BEGIN_DOC
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! < det(i) | det(j) >
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! < det(i) | det(j) >
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!
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! Dimensions : det_num
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END_DOC
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integer :: i, j, k, l, m, n
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double precision :: f
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do k=1,det_num
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i = det_coef_matrix_rows(k)
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j = det_coef_matrix_columns(k)
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f = det_alpha_value(i)*det_beta_value (j)*psidet_inv*psidet_inv
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do l=1,det_num
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m = det_coef_matrix_rows(l)
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n = det_coef_matrix_columns(l)
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ci_overlap_matrix(l) = det_alpha_value(m)*det_beta_value(n) * f
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enddo
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enddo
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ci_overlap_matrix_min = min(ci_overlap_matrix_min,minval(ci_overlap_matrix))
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ci_overlap_matrix_max = max(ci_overlap_matrix_max,maxval(ci_overlap_matrix))
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SOFT_TOUCH ci_overlap_matrix_min ci_overlap_matrix_max
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END_PROVIDER
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