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openmp for multi state 2rdm work
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d7b2714521
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@ -14,8 +14,12 @@
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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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double precision :: wall_1,wall_2
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call wall_time(wall_1)
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print*,'providing all_states_act_two_rdm_alpha_alpha_mo ...'
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call orb_range_all_states_two_rdm(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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call wall_time(wall_2)
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print*,'time to provide all_states_act_two_rdm_alpha_alpha_mo',wall_2 - wall_1
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END_PROVIDER
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@ -32,7 +36,12 @@
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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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double precision :: wall_1,wall_2
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call wall_time(wall_1)
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print*,'providing all_states_act_two_rdm_beta_beta_mo ...'
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call orb_range_all_states_two_rdm(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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call wall_time(wall_2)
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print*,'time to provide all_states_act_two_rdm_beta_beta_mo',wall_2 - wall_1
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END_PROVIDER
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@ -54,10 +63,8 @@
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integer :: ispin
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double precision :: wall_1, wall_2
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! condition for alpha/beta spin
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print*,''
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print*,''
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print*,''
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print*,'providint all_states_act_two_rdm_alpha_beta_mo '
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call wall_time(wall_1)
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print*,'providing all_states_act_two_rdm_alpha_beta_mo ...'
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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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@ -65,7 +72,7 @@
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call orb_range_all_states_two_rdm(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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call wall_time(wall_2)
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print*,'Wall time to provide all_states_act_two_rdm_alpha_beta_mo',wall_2 - wall_1
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print*,'time to provide all_states_act_two_rdm_alpha_beta_mo',wall_2 - wall_1
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END_PROVIDER
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@ -89,6 +96,11 @@
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ispin = 4
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all_states_act_two_rdm_spin_trace_mo = 0.d0
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double precision :: wall_1,wall_2
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call wall_time(wall_1)
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print*,'providing all_states_act_two_rdm_spin_trace_mo ...'
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call orb_range_all_states_two_rdm(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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call wall_time(wall_2)
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print*,'time to provide all_states_act_two_rdm_spin_trace_mo',wall_2 - wall_1
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END_PROVIDER
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@ -16,10 +16,10 @@ subroutine routine_active_only
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double precision :: vijkl,rdmaa,get_two_e_integral,rdmab,rdmbb,rdmtot
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double precision :: accu_aa(N_states),accu_bb(N_states),accu_ab(N_states),accu_tot(N_states)
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double precision :: accu_ab_omp,rdmab_omp
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double precision :: accu_bb_omp,rdmbb_omp
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double precision :: accu_aa_omp,rdmaa_omp
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double precision :: accu_tot_omp,rdmtot_omp
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double precision :: accu_ab_omp(N_states),rdmab_omp
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double precision :: accu_bb_omp(N_states),rdmbb_omp
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double precision :: accu_aa_omp(N_states),rdmaa_omp
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double precision :: accu_tot_omp(N_states),rdmtot_omp
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accu_ab_omp = 0.d0
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accu_bb_omp = 0.d0
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accu_aa_omp = 0.d0
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@ -48,40 +48,41 @@ subroutine routine_active_only
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! rdmtot_omp = state_av_act_two_rdm_spin_trace_mo(l,k,j,i)
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rdmab_omp = all_states_openmp_act_two_rdm_alpha_beta_mo(l,k,j,i,istate)
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rdmaa_omp = all_states_openmp_act_two_rdm_alpha_alpha_mo(l,k,j,i,istate)
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rdmbb_omp = all_states_openmp_act_two_rdm_beta_beta_mo(l,k,j,i,istate)
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! rdmab_omp = all_states_openmp_act_two_rdm_alpha_beta_mo(l,k,j,i,istate)
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! rdmaa_omp = all_states_openmp_act_two_rdm_alpha_alpha_mo(l,k,j,i,istate)
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! rdmbb_omp = all_states_openmp_act_two_rdm_beta_beta_mo(l,k,j,i,istate)
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rdmtot_omp = all_states_openmp_act_two_rdm_spin_trace_mo(l,k,j,i,istate)
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rdmaa = all_states_act_two_rdm_alpha_alpha_mo(l,k,j,i,istate)
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rdmbb = all_states_act_two_rdm_beta_beta_mo(l,k,j,i,istate)
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rdmab = all_states_act_two_rdm_alpha_beta_mo(l,k,j,i,istate)
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! rdmtot = all_states_act_two_rdm_spin_trace_mo(l,k,j,i,istate)
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! rdmab = all_states_act_two_rdm_alpha_beta_mo(l,k,j,i,istate)
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! rdmaa = all_states_act_two_rdm_alpha_alpha_mo(l,k,j,i,istate)
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! rdmbb = all_states_act_two_rdm_beta_beta_mo(l,k,j,i,istate)
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rdmtot = all_states_act_two_rdm_spin_trace_mo(l,k,j,i,istate)
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accu_ab_omp += vijkl * rdmab_omp
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accu_aa_omp += vijkl * rdmaa_omp
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accu_bb_omp += vijkl * rdmbb_omp
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! accu_tot_omp += vijkl * rdmtot_omp
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! accu_ab_omp(istate) += vijkl * rdmab_omp
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! accu_aa_omp(istate) += vijkl * rdmaa_omp
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! accu_bb_omp(istate) += vijkl * rdmbb_omp
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accu_tot_omp(istate) += vijkl * rdmtot_omp
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accu_ab(istate) += vijkl * rdmab
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accu_aa(istate) += vijkl * rdmaa
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accu_bb(istate) += vijkl * rdmbb
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! accu_tot(istate) += vijkl * rdmtot
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! accu_ab(istate) += vijkl * rdmab
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! accu_aa(istate) += vijkl * rdmaa
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! accu_bb(istate) += vijkl * rdmbb
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accu_tot(istate) += vijkl * rdmtot
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enddo
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enddo
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enddo
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enddo
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print*,''
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print*,'Active space only energy '
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print*,'accu_aa(istate) = ',accu_aa(istate)
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print*,'accu_aa_omp = ',accu_aa_omp
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print*,'accu_bb(istate) = ',accu_bb(istate)
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print*,'accu_bb_omp = ',accu_bb_omp
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print*,'accu_ab(istate) = ',accu_ab(istate)
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print*,'accu_ab_omp = ',accu_ab_omp
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! print*,'accu_aa(istate) = ',accu_aa(istate)
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! print*,'accu_aa_omp = ',accu_aa_omp(istate)
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! print*,'accu_bb(istate) = ',accu_bb(istate)
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! print*,'accu_bb_omp = ',accu_bb_omp(istate)
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! print*,'accu_ab(istate) = ',accu_ab(istate)
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! print*,'accu_ab_omp = ',accu_ab_omp(istate)
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print*,''
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! print*,'sum (istate) = ',accu_aa(istate) + accu_bb(istate) + accu_ab(istate)
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! print*,'accu_tot(istate) = ',accu_tot(istate)
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! print*,'accu_tot_omp = ',accu_tot_omp
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print*,'accu_tot(istate) = ',accu_tot(istate)
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print*,'accu_tot_omp = ',accu_tot_omp(istate)
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print*,'psi_energy_two_e(istate) = ',psi_energy_two_e(istate)
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enddo
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