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fixed a bug in src/scf_utils/roothaan_hall_scf.irp.f
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0465a0f439
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@ -71,16 +71,16 @@ END_PROVIDER
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index_final_points_extra(3,i_count) = j
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index_final_points_extra(3,i_count) = j
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index_final_points_extra_reverse(k,i,j) = i_count
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index_final_points_extra_reverse(k,i,j) = i_count
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if(final_weight_at_r_vector_extra(i_count) .lt. 0.d0) then
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! if(final_weight_at_r_vector_extra(i_count) .lt. 0.d0) then
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print *, ' !!! WARNING !!!'
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! print *, ' !!! WARNING !!!'
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print *, ' negative weight !!!!'
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! print *, ' negative weight !!!!'
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print *, i_count, final_weight_at_r_vector_extra(i_count)
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! print *, i_count, final_weight_at_r_vector_extra(i_count)
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if(dabs(final_weight_at_r_vector_extra(i_count)) .lt. 1d-10) then
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! if(dabs(final_weight_at_r_vector_extra(i_count)) .lt. 1d-10) then
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final_weight_at_r_vector_extra(i_count) = 0.d0
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! final_weight_at_r_vector_extra(i_count) = 0.d0
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else
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! else
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stop
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! stop
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endif
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! endif
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endif
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! endif
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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@ -68,16 +68,16 @@ END_PROVIDER
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index_final_points(3,i_count) = j
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index_final_points(3,i_count) = j
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index_final_points_reverse(k,i,j) = i_count
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index_final_points_reverse(k,i,j) = i_count
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if(final_weight_at_r_vector(i_count) .lt. 0.d0) then
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! if(final_weight_at_r_vector(i_count) .lt. 0.d0) then
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print *, ' !!! WARNING !!!'
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! print *, ' !!! WARNING !!!'
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print *, ' negative weight !!!!'
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! print *, ' negative weight !!!!'
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print *, i_count, final_weight_at_r_vector(i_count)
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! print *, i_count, final_weight_at_r_vector(i_count)
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if(dabs(final_weight_at_r_vector(i_count)) .lt. 1d-10) then
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! if(dabs(final_weight_at_r_vector(i_count)) .lt. 1d-10) then
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final_weight_at_r_vector(i_count) = 0.d0
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! final_weight_at_r_vector(i_count) = 0.d0
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else
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! else
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stop
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! stop
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endif
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! endif
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endif
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! endif
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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@ -217,7 +217,7 @@ END_DOC
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do while (i<mo_num)
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do while (i<mo_num)
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j=i
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j=i
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m=1
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m=1
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do while ( (j<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
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do while ( (j+1<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
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j += 1
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j += 1
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m += 1
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m += 1
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enddo
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enddo
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