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all states 2rdm work
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@ -244,12 +244,12 @@ subroutine orb_range_all_states_two_rdm_openmp_work_$N_int(big_array,dim1,norb,l
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
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c_contrib = 0.d0
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c_contrib = 0.d0
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do l= 1, N_states
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do l= 1, N_st
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c_1(l) = u_t(l,l_a)
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c_1(l) = u_t(l,l_a)
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c_2(l) = u_t(l,k_a)
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c_2(l) = u_t(l,k_a)
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c_contrib(l) = c_1(l) * c_2(l)
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c_contrib(l) = c_1(l) * c_2(l)
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enddo
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enddo
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call orb_range_off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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call orb_range_off_diagonal_double_to_two_rdm_ab_dm_all_states(tmp_det,tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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enddo
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enddo
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endif
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endif
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@ -319,16 +319,16 @@ subroutine orb_range_all_states_two_rdm_openmp_work_$N_int(big_array,dim1,norb,l
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
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c_contrib = 0.d0
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c_contrib = 0.d0
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do l= 1, N_states
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do l= 1, N_st
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c_1(l) = u_t(l,l_a)
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c_1(l) = u_t(l,l_a)
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c_2(l) = u_t(l,k_a)
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c_2(l) = u_t(l,k_a)
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c_contrib(l) = c_1(l) * c_2(l)
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c_contrib(l) = c_1(l) * c_2(l)
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enddo
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enddo
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if(alpha_beta.or.spin_trace.or.alpha_alpha)then
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if(alpha_beta.or.spin_trace.or.alpha_alpha)then
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! increment the alpha/beta part for single excitations
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! increment the alpha/beta part for single excitations
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call orb_range_off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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call orb_range_off_diagonal_single_to_two_rdm_ab_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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! increment the alpha/alpha part for single excitations
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! increment the alpha/alpha part for single excitations
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call orb_range_off_diagonal_single_to_two_rdm_aa_dm(tmp_det,tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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call orb_range_off_diagonal_single_to_two_rdm_aa_dm_all_states(tmp_det,tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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endif
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endif
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enddo
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enddo
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@ -346,12 +346,12 @@ subroutine orb_range_all_states_two_rdm_openmp_work_$N_int(big_array,dim1,norb,l
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ASSERT (lrow <= N_det_alpha_unique)
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ASSERT (lrow <= N_det_alpha_unique)
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c_contrib = 0.d0
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c_contrib = 0.d0
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do l= 1, N_states
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do l= 1, N_st
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c_1(l) = u_t(l,l_a)
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c_1(l) = u_t(l,l_a)
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c_2(l) = u_t(l,k_a)
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c_2(l) = u_t(l,k_a)
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c_contrib(l) += c_1(l) * c_2(l)
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c_contrib(l) += c_1(l) * c_2(l)
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enddo
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enddo
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call orb_range_off_diagonal_double_to_two_rdm_aa_dm(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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call orb_range_off_diagonal_double_to_two_rdm_aa_dm_all_states(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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enddo
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enddo
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endif
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endif
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@ -411,16 +411,16 @@ subroutine orb_range_all_states_two_rdm_openmp_work_$N_int(big_array,dim1,norb,l
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tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
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tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
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l_a = psi_bilinear_matrix_transp_order(l_b)
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l_a = psi_bilinear_matrix_transp_order(l_b)
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c_contrib = 0.d0
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c_contrib = 0.d0
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do l= 1, N_states
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do l= 1, N_st
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c_1(l) = u_t(l,l_a)
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c_1(l) = u_t(l,l_a)
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c_2(l) = u_t(l,k_a)
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c_2(l) = u_t(l,k_a)
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c_contrib(l) = c_1(l) * c_2(l)
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c_contrib(l) = c_1(l) * c_2(l)
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enddo
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enddo
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if(alpha_beta.or.spin_trace.or.beta_beta)then
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if(alpha_beta.or.spin_trace.or.beta_beta)then
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! increment the alpha/beta part for single excitations
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! increment the alpha/beta part for single excitations
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call orb_range_off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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call orb_range_off_diagonal_single_to_two_rdm_ab_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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! increment the beta /beta part for single excitations
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! increment the beta /beta part for single excitations
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call orb_range_off_diagonal_single_to_two_rdm_bb_dm(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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call orb_range_off_diagonal_single_to_two_rdm_bb_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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endif
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endif
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enddo
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enddo
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@ -437,12 +437,12 @@ subroutine orb_range_all_states_two_rdm_openmp_work_$N_int(big_array,dim1,norb,l
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l_a = psi_bilinear_matrix_transp_order(l_b)
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l_a = psi_bilinear_matrix_transp_order(l_b)
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c_contrib = 0.d0
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c_contrib = 0.d0
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do l= 1, N_states
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do l= 1, N_st
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c_1(l) = u_t(l,l_a)
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c_1(l) = u_t(l,l_a)
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c_2(l) = u_t(l,k_a)
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c_2(l) = u_t(l,k_a)
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c_contrib(l) = c_1(l) * c_2(l)
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c_contrib(l) = c_1(l) * c_2(l)
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enddo
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enddo
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call orb_range_off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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call orb_range_off_diagonal_double_to_two_rdm_bb_dm_all_states(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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ASSERT (l_a <= N_det)
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ASSERT (l_a <= N_det)
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enddo
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enddo
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@ -469,12 +469,12 @@ subroutine orb_range_all_states_two_rdm_openmp_work_$N_int(big_array,dim1,norb,l
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double precision :: c_1(N_states),c_2(N_states)
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double precision :: c_1(N_states),c_2(N_states)
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c_contrib = 0.d0
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c_contrib = 0.d0
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do l = 1, N_states
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do l = 1, N_st
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c_1(l) = u_t(l,k_a)
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c_1(l) = u_t(l,k_a)
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c_contrib(l) += c_1(l) * c_1(l)
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c_contrib(l) = c_1(l) * c_1(l)
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enddo
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enddo
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call orb_range_diagonal_contrib_to_all_two_rdm_dm(tmp_det,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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call orb_range_diagonal_contrib_to_all_two_rdm_dm_all_states(tmp_det,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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end do
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end do
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!!$OMP END DO
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!!$OMP END DO
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