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trying to do stuffs in multi state rdms
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@ -27,7 +27,7 @@ subroutine routine
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do ii = 1, n_act_orb
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i = list_act(ii)
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integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
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accu(1) += act_two_rdm_spin_trace_mo(ii,jj,kk,ll) * integral
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accu(1) += state_av_act_two_rdm_spin_trace_mo(ii,jj,kk,ll) * integral
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enddo
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enddo
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enddo
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@ -14,7 +14,7 @@
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! condition for alpha/beta spin
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ispin = 1
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all_states_act_two_rdm_alpha_alpha_mo = 0.D0
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call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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END_PROVIDER
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@ -31,7 +31,7 @@
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! condition for alpha/beta spin
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ispin = 2
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all_states_act_two_rdm_beta_beta_mo = 0.d0
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call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_beta_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_beta_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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END_PROVIDER
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@ -53,7 +53,7 @@
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ispin = 3
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print*,'ispin = ',ispin
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all_states_act_two_rdm_alpha_beta_mo = 0.d0
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call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_alpha_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_alpha_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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END_PROVIDER
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@ -77,7 +77,7 @@
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all_states_act_two_rdm_spin_trace_mo = 0.d0
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integer :: i
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call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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END_PROVIDER
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@ -5,7 +5,7 @@
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! routine that update the DIAGONAL PART of the alpha/beta two body rdm in a specific range of orbitals
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END_DOC
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implicit none
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integer, intent(in) :: dim1
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integer, intent(in) :: dim1,N_st
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
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integer(bit_kind), intent(in) :: det_1(N_int,2)
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integer(bit_kind), intent(in) :: orb_bitmask(N_int)
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@ -123,8 +123,8 @@
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i2 = occ(j,2)
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h1 = list_orb_reverse(i1)
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h2 = list_orb_reverse(i2)
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big_array(h1,h2,h1,h2,istate) += 0.5d0 * (c_1 )
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big_array(h2,h1,h2,h1,istate) += 0.5d0 * (c_1 )
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big_array(h1,h2,h1,h2,istate) += 0.5d0 * c_1(istate)
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big_array(h2,h1,h2,h1,istate) += 0.5d0 * c_1(istate)
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enddo
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enddo
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do i = 1, n_occ_ab(1)
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@ -334,6 +334,7 @@
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p1 = exc(1,2,2)
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if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
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p1 = list_orb_reverse(p1)
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do istate = 1, N_st
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do i = 1, n_occ_ab(1)
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h2 = occ(i,1)
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if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
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@ -341,6 +342,7 @@
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big_array(h1,h2,p1,h2,istate) += 0.5d0 * c_1(istate) * phase
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big_array(h2,h1,h2,p1,istate) += 0.5d0 * c_1(istate) * phase
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enddo
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enddo
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endif
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endif
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end
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