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Fixed density_matrix

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This commit is contained in:
Anthony Scemama 2017-05-17 22:48:24 +02:00
parent 7855e4c07b
commit b236949b9c
1 changed files with 4 additions and 1 deletions
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5
src/Determinants/density_matrix.irp.f
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@ -67,6 +67,7 @@ END_PROVIDER
enddo enddo
enddo enddo
if (k == N_det) cycle
l = k+1 l = k+1
lrow = psi_bilinear_matrix_rows(l) lrow = psi_bilinear_matrix_rows(l)
lcol = psi_bilinear_matrix_columns(l) lcol = psi_bilinear_matrix_columns(l)
@ -90,7 +91,9 @@ END_PROVIDER
lcol = psi_bilinear_matrix_columns(l) lcol = psi_bilinear_matrix_columns(l)
enddo enddo
l = psi_bilinear_matrix_order_reverse(k)+1 l = psi_bilinear_matrix_order_reverse(k)
if (l == N_det) cycle
l = l+1
! Fix alpha determinant, loop over betas ! Fix alpha determinant, loop over betas
lrow = psi_bilinear_matrix_transp_rows(l) lrow = psi_bilinear_matrix_transp_rows(l)
lcol = psi_bilinear_matrix_transp_columns(l) lcol = psi_bilinear_matrix_transp_columns(l)