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openmp version of state average dm work
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@ -52,6 +52,7 @@
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! Therefore you don't necessayr have symmetry between electron 1 and 2
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END_DOC
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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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@ -60,8 +61,11 @@
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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 wall_time(wall_1)
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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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END_PROVIDER
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@ -12,7 +12,11 @@
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! condition for alpha/beta spin
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ispin = 1
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state_av_act_two_rdm_openmp_alpha_alpha_mo = 0.D0
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call wall_time(wall_1)
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double precision :: wall_1, wall_2
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call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,state_weights,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 state_av_act_two_rdm_openmp_alpha_alpha_mo',wall_2 - wall_1
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END_PROVIDER
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@ -29,7 +33,11 @@
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! condition for alpha/beta spin
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ispin = 2
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state_av_act_two_rdm_openmp_beta_beta_mo = 0.d0
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call wall_time(wall_1)
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double precision :: wall_1, wall_2
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call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_beta_beta_mo,n_act_orb,n_act_orb,list_act,state_weights,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 state_av_act_two_rdm_openmp_beta_beta_mo',wall_2 - wall_1
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END_PROVIDER
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@ -51,7 +59,11 @@
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ispin = 3
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print*,'ispin = ',ispin
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state_av_act_two_rdm_openmp_alpha_beta_mo = 0.d0
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call wall_time(wall_1)
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double precision :: wall_1, wall_2
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call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_alpha_beta_mo,n_act_orb,n_act_orb,list_act,state_weights,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 state_av_act_two_rdm_openmp_alpha_beta_mo',wall_2 - wall_1
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END_PROVIDER
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@ -74,12 +86,12 @@
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ispin = 4
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state_av_act_two_rdm_openmp_spin_trace_mo = 0.d0
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integer :: i
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double precision :: wall_0,wall_1
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call wall_time(wall_0)
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print*,'providing the state average TWO-RDM ...'
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call wall_time(wall_1)
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double precision :: wall_1, wall_2
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print*,'providing state_av_act_two_rdm_openmp_spin_trace_mo '
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call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
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call wall_time(wall_1)
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print*,'Time to provide the state average TWO-RDM',wall_1 - wall_0
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call wall_time(wall_2)
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print*,'Time to provide state_av_act_two_rdm_openmp_spin_trace_mo',wall_2 - wall_1
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END_PROVIDER
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@ -19,9 +19,11 @@ subroutine routine_active_only
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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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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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accu_tot_omp = 0.d0
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accu_aa = 0.d0
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accu_ab = 0.d0
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accu_bb = 0.d0
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@ -40,21 +42,25 @@ subroutine routine_active_only
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vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
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rdmab_omp = state_av_act_two_rdm_openmp_alpha_beta_mo(l,k,j,i)
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rdmbb_omp = state_av_act_two_rdm_openmp_beta_beta_mo(l,k,j,i)
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rdmaa_omp = state_av_act_two_rdm_openmp_alpha_alpha_mo(l,k,j,i)
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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_omp = state_av_act_two_rdm_openmp_alpha_beta_mo(l,k,j,i)
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rdmbb_omp = state_av_act_two_rdm_openmp_beta_beta_mo(l,k,j,i)
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rdmaa_omp = state_av_act_two_rdm_openmp_alpha_alpha_mo(l,k,j,i)
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rdmtot_omp = state_av_act_two_rdm_openmp_spin_trace_mo(l,k,j,i)
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accu_ab_omp += vijkl * rdmab_omp
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accu_bb_omp += vijkl * rdmbb_omp
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accu_aa_omp += vijkl * rdmaa_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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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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accu_ab_omp += vijkl * rdmab_omp
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accu_bb_omp += vijkl * rdmbb_omp
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accu_aa_omp += vijkl * rdmaa_omp
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accu_tot_omp += 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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enddo
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enddo
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enddo
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@ -70,6 +76,7 @@ subroutine routine_active_only
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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*,'psi_energy_two_e(istate) = ',psi_energy_two_e(istate)
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enddo
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