diff --git a/src/two_body_rdm/act_2_rdm.irp.f b/src/two_body_rdm/act_2_rdm.irp.f index af22946f..4a8a64d2 100644 --- a/src/two_body_rdm/act_2_rdm.irp.f +++ b/src/two_body_rdm/act_2_rdm.irp.f @@ -1,8 +1,8 @@ - BEGIN_PROVIDER [double precision, act_two_rdm_ab_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)] + BEGIN_PROVIDER [double precision, act_2_rdm_ab_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)] implicit none BEGIN_DOC -! act_two_rdm_ab_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons +! act_2_rdm_ab_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons ! ! ! @@ -10,7 +10,7 @@ ! ! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is alpha, electron 2 is beta ! -! act_two_rdm_ab_mo(i,j,k,l,istate) = i:alpha, j:beta, j:alpha, l:beta +! act_2_rdm_ab_mo(i,j,k,l,istate) = i:alpha, j:beta, j:alpha, l:beta ! ! Therefore you don't necessayr have symmetry between electron 1 and 2 END_DOC @@ -20,22 +20,22 @@ print*,'' print*,'' print*,'' - print*,'Providing act_two_rdm_ab_mo ' + print*,'Providing act_2_rdm_ab_mo ' ispin = 3 print*,'ispin = ',ispin - act_two_rdm_ab_mo = 0.d0 + act_2_rdm_ab_mo = 0.d0 call wall_time(wall_1) - call orb_range_two_rdm_openmp(act_two_rdm_ab_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) + call orb_range_2_rdm_openmp(act_2_rdm_ab_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call wall_time(wall_2) - print*,'Wall time to provide act_two_rdm_ab_mo',wall_2 - wall_1 + print*,'Wall time to provide act_2_rdm_ab_mo',wall_2 - wall_1 END_PROVIDER - BEGIN_PROVIDER [double precision, act_two_rdm_aa_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)] + BEGIN_PROVIDER [double precision, act_2_rdm_aa_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)] implicit none BEGIN_DOC -! act_two_rdm_aa_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons +! act_2_rdm_aa_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons ! ! ! @@ -43,7 +43,7 @@ ! ! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is alpha, electron 2 is beta ! -! act_two_rdm_aa_mo(i,j,k,l,istate) = i:alpha, j:beta, j:alpha, l:beta +! act_2_rdm_aa_mo(i,j,k,l,istate) = i:alpha, j:beta, j:alpha, l:beta ! ! Therefore you don't necessayr have symmetry between electron 1 and 2 END_DOC @@ -53,22 +53,22 @@ print*,'' print*,'' print*,'' - print*,'Providing act_two_rdm_aa_mo ' + print*,'Providing act_2_rdm_aa_mo ' ispin = 1 print*,'ispin = ',ispin - act_two_rdm_aa_mo = 0.d0 + act_2_rdm_aa_mo = 0.d0 call wall_time(wall_1) - call orb_range_two_rdm_openmp(act_two_rdm_aa_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) + call orb_range_2_rdm_openmp(act_2_rdm_aa_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call wall_time(wall_2) - print*,'Wall time to provide act_two_rdm_aa_mo',wall_2 - wall_1 + print*,'Wall time to provide act_2_rdm_aa_mo',wall_2 - wall_1 END_PROVIDER - BEGIN_PROVIDER [double precision, act_two_rdm_bb_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)] + BEGIN_PROVIDER [double precision, act_2_rdm_bb_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)] implicit none BEGIN_DOC -! act_two_rdm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons +! act_2_rdm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons ! ! ! @@ -76,7 +76,7 @@ ! ! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is beta, electron 2 is beta ! -! act_two_rdm_bb_mo(i,j,k,l,istate) = i:beta, j:beta, j:beta, l:beta +! act_2_rdm_bb_mo(i,j,k,l,istate) = i:beta, j:beta, j:beta, l:beta ! ! Therefore you don't necessayr have symmetry between electron 1 and 2 END_DOC @@ -86,21 +86,21 @@ print*,'' print*,'' print*,'' - print*,'Providing act_two_rdm_bb_mo ' + print*,'Providing act_2_rdm_bb_mo ' ispin = 2 print*,'ispin = ',ispin - act_two_rdm_bb_mo = 0.d0 + act_2_rdm_bb_mo = 0.d0 call wall_time(wall_1) - call orb_range_two_rdm_openmp(act_two_rdm_bb_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) + call orb_range_2_rdm_openmp(act_2_rdm_bb_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call wall_time(wall_2) - print*,'Wall time to provide act_two_rdm_bb_mo',wall_2 - wall_1 + print*,'Wall time to provide act_2_rdm_bb_mo',wall_2 - wall_1 END_PROVIDER - BEGIN_PROVIDER [double precision, act_two_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)] + BEGIN_PROVIDER [double precision, act_2_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)] implicit none BEGIN_DOC -! act_two_rdm_spin_trace_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons +! act_2_rdm_spin_trace_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons ! ! ! @@ -108,7 +108,7 @@ ! ! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is beta, electron 2 is beta ! -! act_two_rdm_spin_trace_mo(i,j,k,l,istate) = i:beta, j:beta, j:beta, l:beta +! act_2_rdm_spin_trace_mo(i,j,k,l,istate) = i:beta, j:beta, j:beta, l:beta ! ! Therefore you don't necessayr have symmetry between electron 1 and 2 END_DOC @@ -118,13 +118,13 @@ print*,'' print*,'' print*,'' - print*,'Providing act_two_rdm_spin_trace_mo ' + print*,'Providing act_2_rdm_spin_trace_mo ' ispin = 4 print*,'ispin = ',ispin - act_two_rdm_spin_trace_mo = 0.d0 + act_2_rdm_spin_trace_mo = 0.d0 call wall_time(wall_1) - call orb_range_two_rdm_openmp(act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) + call orb_range_2_rdm_openmp(act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call wall_time(wall_2) - print*,'Wall time to provide act_two_rdm_spin_trace_mo',wall_2 - wall_1 + print*,'Wall time to provide act_2_rdm_spin_trace_mo',wall_2 - wall_1 END_PROVIDER diff --git a/src/two_body_rdm/example.irp.f b/src/two_body_rdm/example.irp.f index 92e24af2..fb4ac8ed 100644 --- a/src/two_body_rdm/example.irp.f +++ b/src/two_body_rdm/example.irp.f @@ -35,9 +35,9 @@ subroutine routine_active_only korb = 1 lorb = 1 vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map) - provide act_two_rdm_ab_mo act_two_rdm_aa_mo act_two_rdm_bb_mo act_two_rdm_spin_trace_mo - provide state_av_act_two_rdm_ab_mo state_av_act_two_rdm_aa_mo - provide state_av_act_two_rdm_bb_mo state_av_act_two_rdm_spin_trace_mo + provide act_2_rdm_ab_mo act_2_rdm_aa_mo act_2_rdm_bb_mo act_2_rdm_spin_trace_mo + provide state_av_act_2_rdm_ab_mo state_av_act_2_rdm_aa_mo + provide state_av_act_2_rdm_bb_mo state_av_act_2_rdm_spin_trace_mo print*,'**************************' print*,'**************************' do istate = 1, N_states @@ -55,10 +55,10 @@ subroutine routine_active_only vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map) - rdmab = act_two_rdm_ab_mo(l,k,j,i,istate) - rdmaa = act_two_rdm_aa_mo(l,k,j,i,istate) - rdmbb = act_two_rdm_bb_mo(l,k,j,i,istate) - rdmtot = act_two_rdm_spin_trace_mo(l,k,j,i,istate) + rdmab = act_2_rdm_ab_mo(l,k,j,i,istate) + rdmaa = act_2_rdm_aa_mo(l,k,j,i,istate) + rdmbb = act_2_rdm_bb_mo(l,k,j,i,istate) + rdmtot = act_2_rdm_spin_trace_mo(l,k,j,i,istate) wee_ab(istate) += vijkl * rdmab @@ -103,10 +103,10 @@ subroutine routine_active_only vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map) - rdm_aa_st_av = state_av_act_two_rdm_aa_mo(l,k,j,i) - rdm_bb_st_av = state_av_act_two_rdm_bb_mo(l,k,j,i) - rdm_ab_st_av = state_av_act_two_rdm_ab_mo(l,k,j,i) - rdm_tot_st_av = state_av_act_two_rdm_spin_trace_mo(l,k,j,i) + rdm_aa_st_av = state_av_act_2_rdm_aa_mo(l,k,j,i) + rdm_bb_st_av = state_av_act_2_rdm_bb_mo(l,k,j,i) + rdm_ab_st_av = state_av_act_2_rdm_ab_mo(l,k,j,i) + rdm_tot_st_av = state_av_act_2_rdm_spin_trace_mo(l,k,j,i) wee_aa_st_av += vijkl * rdm_aa_st_av wee_bb_st_av += vijkl * rdm_bb_st_av @@ -169,7 +169,7 @@ subroutine routine_full_mos korb = 1 lorb = 1 vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map) - provide full_occ_two_rdm_ab_mo full_occ_two_rdm_aa_mo full_occ_two_rdm_bb_mo full_occ_two_rdm_spin_trace_mo + provide full_occ_2_rdm_ab_mo full_occ_2_rdm_aa_mo full_occ_2_rdm_bb_mo full_occ_2_rdm_spin_trace_mo print*,'**************************' print*,'**************************' do istate = 1, N_states @@ -183,10 +183,10 @@ subroutine routine_full_mos lorb = list_core_inact_act(l) vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map) - rdmaa = full_occ_two_rdm_aa_mo(l,k,j,i,istate) - rdmab = full_occ_two_rdm_ab_mo(l,k,j,i,istate) - rdmbb = full_occ_two_rdm_bb_mo(l,k,j,i,istate) - rdmtot = full_occ_two_rdm_spin_trace_mo(l,k,j,i,istate) + rdmaa = full_occ_2_rdm_aa_mo(l,k,j,i,istate) + rdmab = full_occ_2_rdm_ab_mo(l,k,j,i,istate) + rdmbb = full_occ_2_rdm_bb_mo(l,k,j,i,istate) + rdmtot = full_occ_2_rdm_spin_trace_mo(l,k,j,i,istate) wee_ab(istate) += vijkl * rdmab wee_aa(istate) += vijkl * rdmaa @@ -227,10 +227,10 @@ subroutine routine_full_mos lorb = list_core_inact_act(l) vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map) - rdm_aa_st_av = state_av_full_occ_two_rdm_aa_mo(l,k,j,i) - rdm_bb_st_av = state_av_full_occ_two_rdm_bb_mo(l,k,j,i) - rdm_ab_st_av = state_av_full_occ_two_rdm_ab_mo(l,k,j,i) - rdm_tot_st_av = state_av_full_occ_two_rdm_spin_trace_mo(l,k,j,i) + rdm_aa_st_av = state_av_full_occ_2_rdm_aa_mo(l,k,j,i) + rdm_bb_st_av = state_av_full_occ_2_rdm_bb_mo(l,k,j,i) + rdm_ab_st_av = state_av_full_occ_2_rdm_ab_mo(l,k,j,i) + rdm_tot_st_av = state_av_full_occ_2_rdm_spin_trace_mo(l,k,j,i) wee_aa_st_av += vijkl * rdm_aa_st_av wee_bb_st_av += vijkl * rdm_bb_st_av diff --git a/src/two_body_rdm/full_orb_2_rdm.irp.f b/src/two_body_rdm/full_orb_2_rdm.irp.f index 1843cd3c..bc0350e2 100644 --- a/src/two_body_rdm/full_orb_2_rdm.irp.f +++ b/src/two_body_rdm/full_orb_2_rdm.irp.f @@ -1,10 +1,10 @@ - BEGIN_PROVIDER [double precision, full_occ_two_rdm_ab_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)] + BEGIN_PROVIDER [double precision, full_occ_2_rdm_ab_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)] implicit none - full_occ_two_rdm_ab_mo = 0.d0 + full_occ_2_rdm_ab_mo = 0.d0 integer :: i,j,k,l,iorb,jorb,korb,lorb,istate BEGIN_DOC -! full_occ_two_rdm_ab_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons +! full_occ_2_rdm_ab_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons ! ! ! @@ -14,13 +14,13 @@ ! ! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is ALPHA, electron 2 is BETA ! -! act_two_rdm_ab_mo(i,j,k,l,istate) = i:alpha, j:beta, j:alpha, l:beta +! act_2_rdm_ab_mo(i,j,k,l,istate) = i:alpha, j:beta, j:alpha, l:beta ! ! Therefore you don't necessary have symmetry between electron 1 and 2 ! ! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero END_DOC - full_occ_two_rdm_ab_mo = 0.d0 + full_occ_2_rdm_ab_mo = 0.d0 do istate = 1, N_states !! PURE ACTIVE PART ALPHA-BETA !! @@ -33,8 +33,8 @@ do l = 1, n_act_orb lorb = list_act(l) ! alph beta alph beta - full_occ_two_rdm_ab_mo(lorb,korb,jorb,iorb,istate) = & - act_two_rdm_ab_mo(l,k,j,i,istate) + full_occ_2_rdm_ab_mo(lorb,korb,jorb,iorb,istate) = & + act_2_rdm_ab_mo(l,k,j,i,istate) enddo enddo enddo @@ -48,7 +48,7 @@ do k = 1, n_inact_orb korb = list_inact(k) ! alph beta alph beta - full_occ_two_rdm_ab_mo(korb,jorb,korb,iorb,istate) = one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb,istate) = one_e_dm_mo_beta(jorb,iorb,istate) enddo enddo enddo @@ -62,7 +62,7 @@ do k = 1, n_inact_orb korb = list_inact(k) ! alph beta alph beta - full_occ_two_rdm_ab_mo(jorb,korb,iorb,korb,istate) = one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb,istate) = one_e_dm_mo_alpha(jorb,iorb,istate) enddo enddo enddo @@ -74,7 +74,7 @@ do k = 1, n_inact_orb korb = list_inact(k) ! alph beta alph beta - full_occ_two_rdm_ab_mo(korb,jorb,korb,jorb,istate) = 1.D0 + full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb,istate) = 1.D0 enddo enddo @@ -91,7 +91,7 @@ do k = 1, n_core_orb korb = list_core(k) ! alph beta alph beta - full_occ_two_rdm_ab_mo(korb,jorb,korb,iorb,istate) = one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb,istate) = one_e_dm_mo_beta(jorb,iorb,istate) enddo enddo enddo @@ -105,7 +105,7 @@ do k = 1, n_core_orb korb = list_core(k) ! alph beta alph beta - full_occ_two_rdm_ab_mo(jorb,korb,iorb,korb,istate) = one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb,istate) = one_e_dm_mo_alpha(jorb,iorb,istate) enddo enddo enddo @@ -117,7 +117,7 @@ do k = 1, n_core_orb korb = list_core(k) ! alph beta alph beta - full_occ_two_rdm_ab_mo(korb,jorb,korb,jorb,istate) = 1.D0 + full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb,istate) = 1.D0 enddo enddo endif @@ -126,12 +126,12 @@ END_PROVIDER - BEGIN_PROVIDER [double precision, full_occ_two_rdm_aa_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)] + BEGIN_PROVIDER [double precision, full_occ_2_rdm_aa_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)] implicit none - full_occ_two_rdm_aa_mo = 0.d0 + full_occ_2_rdm_aa_mo = 0.d0 integer :: i,j,k,l,iorb,jorb,korb,lorb,istate BEGIN_DOC -! full_occ_two_rdm_aa_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/alpha electrons +! full_occ_2_rdm_aa_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/alpha electrons ! ! ! @@ -153,8 +153,8 @@ korb = list_act(k) do l = 1, n_act_orb lorb = list_act(l) - full_occ_two_rdm_aa_mo(lorb,korb,jorb,iorb,istate) = & - act_two_rdm_aa_mo(l,k,j,i,istate) + full_occ_2_rdm_aa_mo(lorb,korb,jorb,iorb,istate) = & + act_2_rdm_aa_mo(l,k,j,i,istate) enddo enddo enddo @@ -168,11 +168,11 @@ do k = 1, n_inact_orb korb = list_inact(k) ! 1 2 1 2 : DIRECT TERM - full_occ_two_rdm_aa_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) - full_occ_two_rdm_aa_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) ! 1 2 1 2 : EXCHANGE TERM - full_occ_two_rdm_aa_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) - full_occ_two_rdm_aa_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) enddo enddo enddo @@ -182,8 +182,8 @@ jorb = list_inact(j) do k = 1, n_inact_orb korb = list_inact(k) - full_occ_two_rdm_aa_mo(korb,jorb,korb,jorb,istate) += 0.5d0 - full_occ_two_rdm_aa_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 + full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb,istate) += 0.5d0 + full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 enddo enddo @@ -199,11 +199,11 @@ do k = 1, n_core_orb korb = list_core(k) ! 1 2 1 2 : DIRECT TERM - full_occ_two_rdm_aa_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) - full_occ_two_rdm_aa_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) ! 1 2 1 2 : EXCHANGE TERM - full_occ_two_rdm_aa_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) - full_occ_two_rdm_aa_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) enddo enddo enddo @@ -213,8 +213,8 @@ jorb = list_core(j) do k = 1, n_core_orb korb = list_core(k) - full_occ_two_rdm_aa_mo(korb,jorb,korb,jorb,istate) += 0.5d0 - full_occ_two_rdm_aa_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 + full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb,istate) += 0.5d0 + full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 enddo enddo endif @@ -222,12 +222,12 @@ END_PROVIDER - BEGIN_PROVIDER [double precision, full_occ_two_rdm_bb_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)] + BEGIN_PROVIDER [double precision, full_occ_2_rdm_bb_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)] implicit none - full_occ_two_rdm_bb_mo = 0.d0 + full_occ_2_rdm_bb_mo = 0.d0 integer :: i,j,k,l,iorb,jorb,korb,lorb,istate BEGIN_DOC -! full_occ_two_rdm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons +! full_occ_2_rdm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons ! ! ! @@ -249,8 +249,8 @@ korb = list_act(k) do l = 1, n_act_orb lorb = list_act(l) - full_occ_two_rdm_bb_mo(lorb,korb,jorb,iorb,istate) = & - act_two_rdm_bb_mo(l,k,j,i,istate) + full_occ_2_rdm_bb_mo(lorb,korb,jorb,iorb,istate) = & + act_2_rdm_bb_mo(l,k,j,i,istate) enddo enddo enddo @@ -264,11 +264,11 @@ do k = 1, n_inact_orb korb = list_inact(k) ! 1 2 1 2 : DIRECT TERM - full_occ_two_rdm_bb_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) - full_occ_two_rdm_bb_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) ! 1 2 1 2 : EXCHANGE TERM - full_occ_two_rdm_bb_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) - full_occ_two_rdm_bb_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) enddo enddo enddo @@ -278,8 +278,8 @@ jorb = list_inact(j) do k = 1, n_inact_orb korb = list_inact(k) - full_occ_two_rdm_bb_mo(korb,jorb,korb,jorb,istate) += 0.5d0 - full_occ_two_rdm_bb_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 + full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb,istate) += 0.5d0 + full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 enddo enddo @@ -295,11 +295,11 @@ do k = 1, n_core_orb korb = list_core(k) ! 1 2 1 2 : DIRECT TERM - full_occ_two_rdm_bb_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) - full_occ_two_rdm_bb_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) ! 1 2 1 2 : EXCHANGE TERM - full_occ_two_rdm_bb_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) - full_occ_two_rdm_bb_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) enddo enddo enddo @@ -309,8 +309,8 @@ jorb = list_core(j) do k = 1, n_core_orb korb = list_core(k) - full_occ_two_rdm_bb_mo(korb,jorb,korb,jorb,istate) += 0.5d0 - full_occ_two_rdm_bb_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 + full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb,istate) += 0.5d0 + full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 enddo enddo endif @@ -318,12 +318,12 @@ END_PROVIDER - BEGIN_PROVIDER [double precision, full_occ_two_rdm_spin_trace_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)] + BEGIN_PROVIDER [double precision, full_occ_2_rdm_spin_trace_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,N_states)] implicit none - full_occ_two_rdm_spin_trace_mo = 0.d0 + full_occ_2_rdm_spin_trace_mo = 0.d0 integer :: i,j,k,l,iorb,jorb,korb,lorb,istate BEGIN_DOC -! full_occ_two_rdm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons +! full_occ_2_rdm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons ! ! ! @@ -346,8 +346,8 @@ korb = list_act(k) do l = 1, n_act_orb lorb = list_act(l) - full_occ_two_rdm_spin_trace_mo(lorb,korb,jorb,iorb,istate) += & - act_two_rdm_spin_trace_mo(l,k,j,i,istate) + full_occ_2_rdm_spin_trace_mo(lorb,korb,jorb,iorb,istate) += & + act_2_rdm_spin_trace_mo(l,k,j,i,istate) enddo enddo enddo @@ -364,11 +364,11 @@ do k = 1, n_inact_orb korb = list_inact(k) ! 1 2 1 2 : DIRECT TERM - full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) - full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) ! 1 2 1 2 : EXCHANGE TERM - full_occ_two_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) - full_occ_two_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) enddo enddo enddo @@ -377,8 +377,8 @@ jorb = list_inact(j) do k = 1, n_inact_orb korb = list_inact(k) - full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0 - full_occ_two_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 + full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0 + full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 enddo enddo if (.not.no_core_density)then @@ -390,11 +390,11 @@ do k = 1, n_core_orb korb = list_core(k) ! 1 2 1 2 : DIRECT TERM - full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) - full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) ! 1 2 1 2 : EXCHANGE TERM - full_occ_two_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) - full_occ_two_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) enddo enddo enddo @@ -403,8 +403,8 @@ jorb = list_core(j) do k = 1, n_core_orb korb = list_core(k) - full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0 - full_occ_two_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 + full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0 + full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 enddo enddo endif @@ -420,11 +420,11 @@ do k = 1, n_inact_orb korb = list_inact(k) ! 1 2 1 2 : DIRECT TERM - full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) - full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) ! 1 2 1 2 : EXCHANGE TERM - full_occ_two_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) - full_occ_two_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) enddo enddo enddo @@ -433,8 +433,8 @@ jorb = list_inact(j) do k = 1, n_inact_orb korb = list_inact(k) - full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0 - full_occ_two_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 + full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0 + full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 enddo enddo if (.not.no_core_density)then @@ -446,11 +446,11 @@ do k = 1, n_core_orb korb = list_core(k) ! 1 2 1 2 : DIRECT TERM - full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) - full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) ! 1 2 1 2 : EXCHANGE TERM - full_occ_two_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) - full_occ_two_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) enddo enddo enddo @@ -459,8 +459,8 @@ jorb = list_core(j) do k = 1, n_core_orb korb = list_core(k) - full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0 - full_occ_two_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 + full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0 + full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0 enddo enddo endif @@ -476,14 +476,14 @@ korb = list_inact(k) ! ALPHA INACTIVE - BETA ACTIVE ! alph beta alph beta - full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) ! beta alph beta alph - full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate) ! BETA INACTIVE - ALPHA ACTIVE ! beta alph beta alpha - full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) ! alph beta alph beta - full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate) enddo enddo enddo @@ -493,8 +493,8 @@ do k = 1, n_inact_orb korb = list_inact(k) ! alph beta alph beta - full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5D0 - full_occ_two_rdm_spin_trace_mo(jorb,korb,jorb,korb,istate) += 0.5D0 + full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5D0 + full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb,istate) += 0.5D0 enddo enddo @@ -510,14 +510,14 @@ korb = list_core(k) !! BETA ACTIVE - ALPHA CORE ! alph beta alph beta - full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5D0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5D0 * one_e_dm_mo_beta(jorb,iorb,istate) ! beta alph beta alph - full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5D0 * one_e_dm_mo_beta(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5D0 * one_e_dm_mo_beta(jorb,iorb,istate) !! ALPHA ACTIVE - BETA CORE ! alph beta alph beta - full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5D0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5D0 * one_e_dm_mo_alpha(jorb,iorb,istate) ! beta alph beta alph - full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5D0 * one_e_dm_mo_alpha(jorb,iorb,istate) + full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5D0 * one_e_dm_mo_alpha(jorb,iorb,istate) enddo enddo enddo @@ -527,8 +527,8 @@ do k = 1, n_core_orb korb = list_core(k) ! alph beta alph beta - full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5D0 - full_occ_two_rdm_spin_trace_mo(jorb,korb,jorb,korb,istate) += 0.5D0 + full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5D0 + full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb,istate) += 0.5D0 enddo enddo diff --git a/src/two_body_rdm/state_av_act_2rdm.irp.f b/src/two_body_rdm/state_av_act_2rdm.irp.f index 640137b5..064ecc33 100644 --- a/src/two_body_rdm/state_av_act_2rdm.irp.f +++ b/src/two_body_rdm/state_av_act_2rdm.irp.f @@ -1,9 +1,9 @@ - BEGIN_PROVIDER [double precision, state_av_act_two_rdm_aa_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] + BEGIN_PROVIDER [double precision, state_av_act_2_rdm_aa_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] implicit none double precision, allocatable :: state_weights(:) BEGIN_DOC -! state_av_act_two_rdm_aa_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs +! state_av_act_2_rdm_aa_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs ! = END_DOC allocate(state_weights(N_states)) @@ -11,20 +11,20 @@ integer :: ispin ! condition for alpha/beta spin ispin = 1 - state_av_act_two_rdm_aa_mo = 0.D0 + state_av_act_2_rdm_aa_mo = 0.D0 call wall_time(wall_1) double precision :: wall_1, wall_2 - call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_aa_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) + call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_aa_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call wall_time(wall_2) - print*,'Wall time to provide state_av_act_two_rdm_aa_mo',wall_2 - wall_1 + print*,'Wall time to provide state_av_act_2_rdm_aa_mo',wall_2 - wall_1 END_PROVIDER - BEGIN_PROVIDER [double precision, state_av_act_two_rdm_bb_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] + BEGIN_PROVIDER [double precision, state_av_act_2_rdm_bb_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] implicit none double precision, allocatable :: state_weights(:) BEGIN_DOC -! state_av_act_two_rdm_bb_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs +! state_av_act_2_rdm_bb_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs ! = END_DOC allocate(state_weights(N_states)) @@ -32,20 +32,20 @@ integer :: ispin ! condition for alpha/beta spin ispin = 2 - state_av_act_two_rdm_bb_mo = 0.d0 + state_av_act_2_rdm_bb_mo = 0.d0 call wall_time(wall_1) double precision :: wall_1, wall_2 - call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_bb_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) + call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_bb_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call wall_time(wall_2) - print*,'Wall time to provide state_av_act_two_rdm_bb_mo',wall_2 - wall_1 + print*,'Wall time to provide state_av_act_2_rdm_bb_mo',wall_2 - wall_1 END_PROVIDER - BEGIN_PROVIDER [double precision, state_av_act_two_rdm_ab_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] + BEGIN_PROVIDER [double precision, state_av_act_2_rdm_ab_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] implicit none double precision, allocatable :: state_weights(:) BEGIN_DOC -! state_av_act_two_rdm_ab_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs +! state_av_act_2_rdm_ab_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs ! = END_DOC allocate(state_weights(N_states)) @@ -55,26 +55,26 @@ print*,'' print*,'' print*,'' - print*,'providint state_av_act_two_rdm_ab_mo ' + print*,'providint state_av_act_2_rdm_ab_mo ' ispin = 3 print*,'ispin = ',ispin - state_av_act_two_rdm_ab_mo = 0.d0 + state_av_act_2_rdm_ab_mo = 0.d0 call wall_time(wall_1) double precision :: wall_1, wall_2 - call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_ab_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) + call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_ab_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call wall_time(wall_2) - print*,'Wall time to provide state_av_act_two_rdm_ab_mo',wall_2 - wall_1 + print*,'Wall time to provide state_av_act_2_rdm_ab_mo',wall_2 - wall_1 END_PROVIDER - BEGIN_PROVIDER [double precision, state_av_act_two_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] + BEGIN_PROVIDER [double precision, state_av_act_2_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] implicit none BEGIN_DOC -! state_av_act_two_rdm_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices +! state_av_act_2_rdm_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices ! The active part of the two-electron energy can be computed as: ! -! \sum_{i,j,k,l = 1, n_act_orb} state_av_act_two_rdm_spin_trace_mo(i,j,k,l) * < ii jj | kk ll > +! \sum_{i,j,k,l = 1, n_act_orb} state_av_act_2_rdm_spin_trace_mo(i,j,k,l) * < ii jj | kk ll > ! ! with ii = list_act(i), jj = list_act(j), kk = list_act(k), ll = list_act(l) END_DOC @@ -84,14 +84,14 @@ integer :: ispin ! condition for alpha/beta spin ispin = 4 - state_av_act_two_rdm_spin_trace_mo = 0.d0 + state_av_act_2_rdm_spin_trace_mo = 0.d0 integer :: i call wall_time(wall_1) double precision :: wall_1, wall_2 - print*,'providing state_av_act_two_rdm_spin_trace_mo ' - call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) + print*,'providing state_av_act_2_rdm_spin_trace_mo ' + call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) call wall_time(wall_2) - print*,'Time to provide state_av_act_two_rdm_spin_trace_mo',wall_2 - wall_1 + print*,'Time to provide state_av_act_2_rdm_spin_trace_mo',wall_2 - wall_1 END_PROVIDER diff --git a/src/two_body_rdm/state_av_full_orb_2_rdm.irp.f b/src/two_body_rdm/state_av_full_orb_2_rdm.irp.f index f5b3e18c..9229d146 100644 --- a/src/two_body_rdm/state_av_full_orb_2_rdm.irp.f +++ b/src/two_body_rdm/state_av_full_orb_2_rdm.irp.f @@ -1,10 +1,10 @@ - BEGIN_PROVIDER [double precision, state_av_full_occ_two_rdm_ab_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)] + BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_ab_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)] implicit none - state_av_full_occ_two_rdm_ab_mo = 0.d0 + state_av_full_occ_2_rdm_ab_mo = 0.d0 integer :: i,j,k,l,iorb,jorb,korb,lorb BEGIN_DOC -! state_av_full_occ_two_rdm_ab_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/beta electrons +! state_av_full_occ_2_rdm_ab_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/beta electrons ! ! ! @@ -14,13 +14,13 @@ ! ! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is ALPHA, electron 2 is BETA ! -! state_av_full_occ_two_rdm_ab_mo(i,j,k,l) = i:alpha, j:beta, j:alpha, l:beta +! state_av_full_occ_2_rdm_ab_mo(i,j,k,l) = i:alpha, j:beta, j:alpha, l:beta ! ! Therefore you don't necessary have symmetry between electron 1 and 2 ! ! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero END_DOC - state_av_full_occ_two_rdm_ab_mo = 0.d0 + state_av_full_occ_2_rdm_ab_mo = 0.d0 do i = 1, n_act_orb iorb = list_act(i) do j = 1, n_act_orb @@ -30,8 +30,8 @@ do l = 1, n_act_orb lorb = list_act(l) ! alph beta alph beta - state_av_full_occ_two_rdm_ab_mo(lorb,korb,jorb,iorb) = & - state_av_act_two_rdm_ab_mo(l,k,j,i) + state_av_full_occ_2_rdm_ab_mo(lorb,korb,jorb,iorb) = & + state_av_act_2_rdm_ab_mo(l,k,j,i) enddo enddo enddo @@ -45,7 +45,7 @@ do k = 1, n_inact_orb korb = list_inact(k) ! alph beta alph beta - state_av_full_occ_two_rdm_ab_mo(korb,jorb,korb,iorb) = one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb) = one_e_dm_mo_beta_average(jorb,iorb) enddo enddo enddo @@ -59,7 +59,7 @@ do k = 1, n_inact_orb korb = list_inact(k) ! alph beta alph beta - state_av_full_occ_two_rdm_ab_mo(jorb,korb,iorb,korb) = one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb) = one_e_dm_mo_alpha_average(jorb,iorb) enddo enddo enddo @@ -71,7 +71,7 @@ do k = 1, n_inact_orb korb = list_inact(k) ! alph beta alph beta - state_av_full_occ_two_rdm_ab_mo(korb,jorb,korb,jorb) = 1.D0 + state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 1.D0 enddo enddo @@ -88,7 +88,7 @@ do k = 1, n_core_orb korb = list_core(k) ! alph beta alph beta - state_av_full_occ_two_rdm_ab_mo(korb,jorb,korb,iorb) = one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb) = one_e_dm_mo_beta_average(jorb,iorb) enddo enddo enddo @@ -102,7 +102,7 @@ do k = 1, n_core_orb korb = list_core(k) ! alph beta alph beta - state_av_full_occ_two_rdm_ab_mo(jorb,korb,iorb,korb) = one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb) = one_e_dm_mo_alpha_average(jorb,iorb) enddo enddo enddo @@ -114,7 +114,7 @@ do k = 1, n_core_orb korb = list_core(k) ! alph beta alph beta - state_av_full_occ_two_rdm_ab_mo(korb,jorb,korb,jorb) = 1.D0 + state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 1.D0 enddo enddo endif @@ -122,12 +122,12 @@ END_PROVIDER - BEGIN_PROVIDER [double precision, state_av_full_occ_two_rdm_aa_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)] + BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_aa_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)] implicit none - state_av_full_occ_two_rdm_aa_mo = 0.d0 + state_av_full_occ_2_rdm_aa_mo = 0.d0 integer :: i,j,k,l,iorb,jorb,korb,lorb BEGIN_DOC -! state_av_full_occ_two_rdm_aa_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/alpha electrons +! state_av_full_occ_2_rdm_aa_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/alpha electrons ! ! ! @@ -148,8 +148,8 @@ korb = list_act(k) do l = 1, n_act_orb lorb = list_act(l) - state_av_full_occ_two_rdm_aa_mo(lorb,korb,jorb,iorb) = & - state_av_act_two_rdm_aa_mo(l,k,j,i) + state_av_full_occ_2_rdm_aa_mo(lorb,korb,jorb,iorb) = & + state_av_act_2_rdm_aa_mo(l,k,j,i) enddo enddo enddo @@ -163,11 +163,11 @@ do k = 1, n_inact_orb korb = list_inact(k) ! 1 2 1 2 : DIRECT TERM - state_av_full_occ_two_rdm_aa_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) - state_av_full_occ_two_rdm_aa_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) ! 1 2 1 2 : EXCHANGE TERM - state_av_full_occ_two_rdm_aa_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) - state_av_full_occ_two_rdm_aa_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) enddo enddo enddo @@ -177,8 +177,8 @@ jorb = list_inact(j) do k = 1, n_inact_orb korb = list_inact(k) - state_av_full_occ_two_rdm_aa_mo(korb,jorb,korb,jorb) += 0.5d0 - state_av_full_occ_two_rdm_aa_mo(korb,jorb,jorb,korb) -= 0.5d0 + state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 0.5d0 + state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 0.5d0 enddo enddo @@ -194,11 +194,11 @@ do k = 1, n_core_orb korb = list_core(k) ! 1 2 1 2 : DIRECT TERM - state_av_full_occ_two_rdm_aa_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) - state_av_full_occ_two_rdm_aa_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) ! 1 2 1 2 : EXCHANGE TERM - state_av_full_occ_two_rdm_aa_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) - state_av_full_occ_two_rdm_aa_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) enddo enddo enddo @@ -208,20 +208,20 @@ jorb = list_core(j) do k = 1, n_core_orb korb = list_core(k) - state_av_full_occ_two_rdm_aa_mo(korb,jorb,korb,jorb) += 0.5d0 - state_av_full_occ_two_rdm_aa_mo(korb,jorb,jorb,korb) -= 0.5d0 + state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 0.5d0 + state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 0.5d0 enddo enddo endif END_PROVIDER - BEGIN_PROVIDER [double precision, state_av_full_occ_two_rdm_bb_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)] + BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_bb_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)] implicit none - state_av_full_occ_two_rdm_bb_mo = 0.d0 + state_av_full_occ_2_rdm_bb_mo = 0.d0 integer :: i,j,k,l,iorb,jorb,korb,lorb BEGIN_DOC -! state_av_full_occ_two_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons +! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons ! ! ! @@ -242,8 +242,8 @@ korb = list_act(k) do l = 1, n_act_orb lorb = list_act(l) - state_av_full_occ_two_rdm_bb_mo(lorb,korb,jorb,iorb) = & - state_av_act_two_rdm_bb_mo(l,k,j,i) + state_av_full_occ_2_rdm_bb_mo(lorb,korb,jorb,iorb) = & + state_av_act_2_rdm_bb_mo(l,k,j,i) enddo enddo enddo @@ -257,11 +257,11 @@ do k = 1, n_inact_orb korb = list_inact(k) ! 1 2 1 2 : DIRECT TERM - state_av_full_occ_two_rdm_bb_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) - state_av_full_occ_two_rdm_bb_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) ! 1 2 1 2 : EXCHANGE TERM - state_av_full_occ_two_rdm_bb_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) - state_av_full_occ_two_rdm_bb_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) enddo enddo enddo @@ -271,8 +271,8 @@ jorb = list_inact(j) do k = 1, n_inact_orb korb = list_inact(k) - state_av_full_occ_two_rdm_bb_mo(korb,jorb,korb,jorb) += 0.5d0 - state_av_full_occ_two_rdm_bb_mo(korb,jorb,jorb,korb) -= 0.5d0 + state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 0.5d0 + state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 0.5d0 enddo enddo @@ -288,11 +288,11 @@ do k = 1, n_core_orb korb = list_core(k) ! 1 2 1 2 : DIRECT TERM - state_av_full_occ_two_rdm_bb_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) - state_av_full_occ_two_rdm_bb_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) ! 1 2 1 2 : EXCHANGE TERM - state_av_full_occ_two_rdm_bb_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) - state_av_full_occ_two_rdm_bb_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) enddo enddo enddo @@ -302,20 +302,20 @@ jorb = list_core(j) do k = 1, n_core_orb korb = list_core(k) - state_av_full_occ_two_rdm_bb_mo(korb,jorb,korb,jorb) += 0.5d0 - state_av_full_occ_two_rdm_bb_mo(korb,jorb,jorb,korb) -= 0.5d0 + state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 0.5d0 + state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 0.5d0 enddo enddo endif END_PROVIDER - BEGIN_PROVIDER [double precision, state_av_full_occ_two_rdm_spin_trace_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)] + BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_spin_trace_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)] implicit none - state_av_full_occ_two_rdm_spin_trace_mo = 0.d0 + state_av_full_occ_2_rdm_spin_trace_mo = 0.d0 integer :: i,j,k,l,iorb,jorb,korb,lorb BEGIN_DOC -! state_av_full_occ_two_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons +! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons ! ! ! @@ -337,8 +337,8 @@ korb = list_act(k) do l = 1, n_act_orb lorb = list_act(l) - state_av_full_occ_two_rdm_spin_trace_mo(lorb,korb,jorb,iorb) += & - state_av_act_two_rdm_spin_trace_mo(l,k,j,i) + state_av_full_occ_2_rdm_spin_trace_mo(lorb,korb,jorb,iorb) += & + state_av_act_2_rdm_spin_trace_mo(l,k,j,i) enddo enddo enddo @@ -355,11 +355,11 @@ do k = 1, n_inact_orb korb = list_inact(k) ! 1 2 1 2 : DIRECT TERM - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) - state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) ! 1 2 1 2 : EXCHANGE TERM - state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) enddo enddo enddo @@ -368,8 +368,8 @@ jorb = list_inact(j) do k = 1, n_inact_orb korb = list_inact(k) - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0 - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0 + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0 + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0 enddo enddo if (.not.no_core_density)then @@ -381,11 +381,11 @@ do k = 1, n_core_orb korb = list_core(k) ! 1 2 1 2 : DIRECT TERM - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) - state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) ! 1 2 1 2 : EXCHANGE TERM - state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) enddo enddo enddo @@ -394,8 +394,8 @@ jorb = list_core(j) do k = 1, n_core_orb korb = list_core(k) - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0 - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0 + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0 + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0 enddo enddo endif @@ -411,11 +411,11 @@ do k = 1, n_inact_orb korb = list_inact(k) ! 1 2 1 2 : DIRECT TERM - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) - state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) ! 1 2 1 2 : EXCHANGE TERM - state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) enddo enddo enddo @@ -424,8 +424,8 @@ jorb = list_inact(j) do k = 1, n_inact_orb korb = list_inact(k) - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0 - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0 + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0 + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0 enddo enddo if (.not.no_core_density)then @@ -437,11 +437,11 @@ do k = 1, n_core_orb korb = list_core(k) ! 1 2 1 2 : DIRECT TERM - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) - state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) ! 1 2 1 2 : EXCHANGE TERM - state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) enddo enddo enddo @@ -450,8 +450,8 @@ jorb = list_core(j) do k = 1, n_core_orb korb = list_core(k) - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0 - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0 + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0 + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0 enddo enddo endif @@ -467,14 +467,14 @@ korb = list_inact(k) ! ALPHA INACTIVE - BETA ACTIVE ! alph beta alph beta - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) ! beta alph beta alph - state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb) ! BETA INACTIVE - ALPHA ACTIVE ! beta alph beta alpha - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) ! alph beta alph beta - state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb) enddo enddo enddo @@ -484,8 +484,8 @@ do k = 1, n_inact_orb korb = list_inact(k) ! alph beta alph beta - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5D0 - state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 0.5D0 + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5D0 + state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 0.5D0 enddo enddo @@ -501,14 +501,14 @@ korb = list_core(k) !! BETA ACTIVE - ALPHA CORE ! alph beta alph beta - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5D0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5D0 * one_e_dm_mo_beta_average(jorb,iorb) ! beta alph beta alph - state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5D0 * one_e_dm_mo_beta_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5D0 * one_e_dm_mo_beta_average(jorb,iorb) !! ALPHA ACTIVE - BETA CORE ! alph beta alph beta - state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5D0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5D0 * one_e_dm_mo_alpha_average(jorb,iorb) ! beta alph beta alph - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5D0 * one_e_dm_mo_alpha_average(jorb,iorb) + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5D0 * one_e_dm_mo_alpha_average(jorb,iorb) enddo enddo enddo @@ -518,8 +518,8 @@ do k = 1, n_core_orb korb = list_core(k) ! alph beta alph beta - state_av_full_occ_two_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5D0 - state_av_full_occ_two_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 0.5D0 + state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5D0 + state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 0.5D0 enddo enddo diff --git a/src/two_rdm_routines/all_states_david.irp.f b/src/two_rdm_routines/all_states_david.irp.f index 9d29332e..b455d54a 100644 --- a/src/two_rdm_routines/all_states_david.irp.f +++ b/src/two_rdm_routines/all_states_david.irp.f @@ -1,4 +1,4 @@ -subroutine orb_range_all_states_two_rdm(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_0,N_st,sze) +subroutine orb_range_all_states_2_rdm(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_0,N_st,sze) use bitmasks implicit none BEGIN_DOC @@ -31,7 +31,7 @@ subroutine orb_range_all_states_two_rdm(big_array,dim1,norb,list_orb,list_orb_re size(u_t, 1), & N_det, N_st) - call orb_range_all_states_two_rdm_work(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,1,N_det,0,1) + call orb_range_all_states_2_rdm_work(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,1,N_det,0,1) deallocate(u_t) do k=1,N_st @@ -40,7 +40,7 @@ subroutine orb_range_all_states_two_rdm(big_array,dim1,norb,list_orb,list_orb_re end -subroutine orb_range_all_states_two_rdm_work(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) +subroutine orb_range_all_states_2_rdm_work(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) use bitmasks implicit none BEGIN_DOC @@ -60,15 +60,15 @@ subroutine orb_range_all_states_two_rdm_work(big_array,dim1,norb,list_orb,list_o select case (N_int) case (1) - call orb_range_all_states_two_rdm_work_1(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) + call orb_range_all_states_2_rdm_work_1(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) case (2) - call orb_range_all_states_two_rdm_work_2(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) + call orb_range_all_states_2_rdm_work_2(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) case (3) - call orb_range_all_states_two_rdm_work_3(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) + call orb_range_all_states_2_rdm_work_3(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) case (4) - call orb_range_all_states_two_rdm_work_4(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) + call orb_range_all_states_2_rdm_work_4(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) case default - call orb_range_all_states_two_rdm_work_N_int(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) + call orb_range_all_states_2_rdm_work_N_int(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) end select end @@ -76,7 +76,7 @@ end BEGIN_TEMPLATE -subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) +subroutine orb_range_all_states_2_rdm_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep) use bitmasks implicit none BEGIN_DOC @@ -129,7 +129,7 @@ subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb else if(ispin == 4)then spin_trace = .True. else - print*,'Wrong parameter for ispin in general_two_rdm_dm_nstates_work' + print*,'Wrong parameter for ispin in general_2_rdm_dm_nstates_work' print*,'ispin = ',ispin stop endif @@ -249,7 +249,7 @@ subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb c_2(l) = u_t(l,k_a) c_contrib(l) = c_1(l) * c_2(l) enddo - 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) + call orb_range_off_diagonal_double_to_2_rdm_ab_dm_all_states(tmp_det,tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) enddo endif @@ -326,9 +326,9 @@ subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb enddo if(alpha_beta.or.spin_trace.or.alpha_alpha)then ! increment the alpha/beta part for single excitations - call orb_range_off_diagonal_single_to_two_rdm_ab_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) + call orb_range_off_diagonal_single_to_2_rdm_ab_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) ! increment the alpha/alpha part for single excitations - call orb_range_off_diagonal_single_to_two_rdm_aa_dm_all_states(tmp_det,tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) + call orb_range_off_diagonal_single_to_2_rdm_aa_dm_all_states(tmp_det,tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) endif enddo @@ -351,7 +351,7 @@ subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb c_2(l) = u_t(l,k_a) c_contrib(l) += c_1(l) * c_2(l) enddo - 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) + call orb_range_off_diagonal_double_to_2_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) enddo endif @@ -418,9 +418,9 @@ subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb enddo if(alpha_beta.or.spin_trace.or.beta_beta)then ! increment the alpha/beta part for single excitations - call orb_range_off_diagonal_single_to_two_rdm_ab_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) + call orb_range_off_diagonal_single_to_2_rdm_ab_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) ! increment the beta /beta part for single excitations - call orb_range_off_diagonal_single_to_two_rdm_bb_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) + call orb_range_off_diagonal_single_to_2_rdm_bb_dm_all_states(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) endif enddo @@ -442,7 +442,7 @@ subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb c_2(l) = u_t(l,k_a) c_contrib(l) = c_1(l) * c_2(l) enddo - call orb_range_off_diagonal_double_to_two_rdm_bb_dm_all_states(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) + call orb_range_off_diagonal_double_to_2_rdm_bb_dm_all_states(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) ASSERT (l_a <= N_det) enddo @@ -475,7 +475,7 @@ subroutine orb_range_all_states_two_rdm_work_$N_int(big_array,dim1,norb,list_orb enddo - call orb_range_diagonal_contrib_to_all_two_rdm_dm_all_states(tmp_det,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) + call orb_range_diagonal_contrib_to_all_2_rdm_dm_all_states(tmp_det,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) end do !!$OMP END DO diff --git a/src/two_rdm_routines/all_states_david_openmp.irp.f b/src/two_rdm_routines/all_states_david_openmp.irp.f index 412c2f12..2b1e2cfa 100644 --- a/src/two_rdm_routines/all_states_david_openmp.irp.f +++ b/src/two_rdm_routines/all_states_david_openmp.irp.f @@ -1,4 +1,4 @@ -subroutine orb_range_two_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st,sze) +subroutine orb_range_2_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st,sze) use bitmasks implicit none BEGIN_DOC @@ -30,7 +30,7 @@ subroutine orb_range_two_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st, size(u_t, 1), & N_det, N_st) - call orb_range_two_rdm_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,1,N_det,0,1) + call orb_range_2_rdm_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,1,N_det,0,1) deallocate(u_t) do k=1,N_st @@ -39,7 +39,7 @@ subroutine orb_range_two_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st, end -subroutine orb_range_two_rdm_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) +subroutine orb_range_2_rdm_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) use bitmasks implicit none BEGIN_DOC @@ -58,15 +58,15 @@ subroutine orb_range_two_rdm_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t, select case (N_int) case (1) - call orb_range_two_rdm_openmp_work_1(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) + call orb_range_2_rdm_openmp_work_1(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) case (2) - call orb_range_two_rdm_openmp_work_2(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) + call orb_range_2_rdm_openmp_work_2(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) case (3) - call orb_range_two_rdm_openmp_work_3(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) + call orb_range_2_rdm_openmp_work_3(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) case (4) - call orb_range_two_rdm_openmp_work_4(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) + call orb_range_2_rdm_openmp_work_4(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) case default - call orb_range_two_rdm_openmp_work_N_int(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) + call orb_range_2_rdm_openmp_work_N_int(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) end select end @@ -74,7 +74,7 @@ end BEGIN_TEMPLATE -subroutine orb_range_two_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) +subroutine orb_range_2_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep) use bitmasks use omp_lib implicit none @@ -128,7 +128,7 @@ subroutine orb_range_two_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,isp else if(ispin == 4)then spin_trace = .True. else - print*,'Wrong parameter for ispin in general_two_rdm_state_av_openmp_work' + print*,'Wrong parameter for ispin in general_2_rdm_state_av_openmp_work' print*,'ispin = ',ispin stop endif @@ -353,9 +353,9 @@ subroutine orb_range_two_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,isp call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm) nkeys = 0 endif -! call orb_range_off_diag_single_to_two_rdm_aa_dm_buffer(tmp_det,tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) +! call orb_range_off_diag_single_to_2_rdm_aa_dm_buffer(tmp_det,tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call orb_range_off_diag_single_to_all_states_aa_dm_buffer(tmp_det,tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) -! print*,'to do orb_range_off_diag_single_to_two_rdm_aa_dm_buffer' +! print*,'to do orb_range_off_diag_single_to_2_rdm_aa_dm_buffer' endif enddo @@ -382,7 +382,7 @@ subroutine orb_range_two_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,isp nkeys = 0 endif call orb_range_off_diag_double_to_all_states_aa_dm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) -! print*,'to do orb_range_off_diag_double_to_two_rdm_aa_dm_buffer' +! print*,'to do orb_range_off_diag_double_to_2_rdm_aa_dm_buffer' enddo endif call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm) @@ -453,7 +453,7 @@ subroutine orb_range_two_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,isp nkeys = 0 endif call orb_range_off_diag_single_to_all_states_ab_dm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) -! print*,'to do orb_range_off_diag_single_to_two_rdm_ab_dm_buffer' +! print*,'to do orb_range_off_diag_single_to_2_rdm_ab_dm_buffer' ! increment the beta /beta part for single excitations if (nkeys+4 * elec_alpha_num .ge. sze_buff) then call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm) @@ -485,7 +485,7 @@ subroutine orb_range_two_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,isp nkeys = 0 endif call orb_range_off_diag_double_to_all_states_bb_dm_buffer(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) -! print*,'to do orb_range_off_diag_double_to_two_rdm_bb_dm_buffer' +! print*,'to do orb_range_off_diag_double_to_2_rdm_bb_dm_buffer' ASSERT (l_a <= N_det) enddo @@ -519,7 +519,7 @@ subroutine orb_range_two_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,isp call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm) nkeys = 0 - call orb_range_diag_to_all_states_two_rdm_dm_buffer(tmp_det,c_1,N_states,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) + call orb_range_diag_to_all_states_2_rdm_dm_buffer(tmp_det,c_1,N_states,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm) nkeys = 0 diff --git a/src/two_rdm_routines/all_states_update.irp.f b/src/two_rdm_routines/all_states_update.irp.f index 6d5c62fa..00507448 100644 --- a/src/two_rdm_routines/all_states_update.irp.f +++ b/src/two_rdm_routines/all_states_update.irp.f @@ -1,4 +1,4 @@ - subroutine orb_range_diagonal_contrib_to_all_two_rdm_dm_all_states(det_1,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) + subroutine orb_range_diagonal_contrib_to_all_2_rdm_dm_all_states(det_1,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) use bitmasks BEGIN_DOC ! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1 @@ -127,7 +127,7 @@ end - subroutine orb_range_off_diagonal_double_to_two_rdm_ab_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) + subroutine orb_range_off_diagonal_double_to_2_rdm_ab_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) use bitmasks BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for @@ -197,7 +197,7 @@ enddo end - subroutine orb_range_off_diagonal_single_to_two_rdm_ab_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) + subroutine orb_range_off_diagonal_single_to_2_rdm_ab_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) use bitmasks BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for @@ -322,7 +322,7 @@ endif end - subroutine orb_range_off_diagonal_single_to_two_rdm_aa_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) + subroutine orb_range_off_diagonal_single_to_2_rdm_aa_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for ! @@ -403,7 +403,7 @@ endif end - subroutine orb_range_off_diagonal_single_to_two_rdm_bb_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) + subroutine orb_range_off_diagonal_single_to_2_rdm_bb_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) use bitmasks BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for @@ -486,7 +486,7 @@ end - subroutine orb_range_off_diagonal_double_to_two_rdm_aa_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) + subroutine orb_range_off_diagonal_double_to_2_rdm_aa_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) use bitmasks BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for @@ -559,7 +559,7 @@ endif end - subroutine orb_range_off_diagonal_double_to_two_rdm_bb_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) + subroutine orb_range_off_diagonal_double_to_2_rdm_bb_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) use bitmasks BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for diff --git a/src/two_rdm_routines/all_states_update_openmp.irp.f b/src/two_rdm_routines/all_states_update_openmp.irp.f index 41cb94bc..54ba59ec 100644 --- a/src/two_rdm_routines/all_states_update_openmp.irp.f +++ b/src/two_rdm_routines/all_states_update_openmp.irp.f @@ -1,4 +1,4 @@ - subroutine orb_range_diag_to_all_states_two_rdm_dm_buffer(det_1,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) + subroutine orb_range_diag_to_all_states_2_rdm_dm_buffer(det_1,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) use bitmasks BEGIN_DOC ! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1 diff --git a/src/two_rdm_routines/state_av_david_omp.irp.f b/src/two_rdm_routines/state_av_david_omp.irp.f index bb195454..2a6e10a2 100644 --- a/src/two_rdm_routines/state_av_david_omp.irp.f +++ b/src/two_rdm_routines/state_av_david_omp.irp.f @@ -1,4 +1,4 @@ -subroutine orb_range_two_rdm_state_av_openmp(big_array,dim1,norb,list_orb,state_weights,ispin,u_0,N_st,sze) +subroutine orb_range_2_rdm_state_av_openmp(big_array,dim1,norb,list_orb,state_weights,ispin,u_0,N_st,sze) use bitmasks implicit none BEGIN_DOC @@ -30,7 +30,7 @@ subroutine orb_range_two_rdm_state_av_openmp(big_array,dim1,norb,list_orb,state_ size(u_t, 1), & N_det, N_st) - call orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,1,N_det,0,1) + call orb_range_2_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,1,N_det,0,1) deallocate(u_t) do k=1,N_st @@ -39,7 +39,7 @@ subroutine orb_range_two_rdm_state_av_openmp(big_array,dim1,norb,list_orb,state_ end -subroutine orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) +subroutine orb_range_2_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) use bitmasks implicit none BEGIN_DOC @@ -58,15 +58,15 @@ subroutine orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,s select case (N_int) case (1) - call orb_range_two_rdm_state_av_openmp_work_1(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) + call orb_range_2_rdm_state_av_openmp_work_1(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) case (2) - call orb_range_two_rdm_state_av_openmp_work_2(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) + call orb_range_2_rdm_state_av_openmp_work_2(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) case (3) - call orb_range_two_rdm_state_av_openmp_work_3(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) + call orb_range_2_rdm_state_av_openmp_work_3(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) case (4) - call orb_range_two_rdm_state_av_openmp_work_4(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) + call orb_range_2_rdm_state_av_openmp_work_4(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) case default - call orb_range_two_rdm_state_av_openmp_work_N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) + call orb_range_2_rdm_state_av_openmp_work_N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) end select end @@ -74,7 +74,7 @@ end BEGIN_TEMPLATE -subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) +subroutine orb_range_2_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) use bitmasks use omp_lib implicit none @@ -130,7 +130,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis else if(ispin == 4)then spin_trace = .True. else - print*,'Wrong parameter for ispin in general_two_rdm_state_av_openmp_work' + print*,'Wrong parameter for ispin in general_2_rdm_state_av_openmp_work' print*,'ispin = ',ispin stop endif @@ -270,8 +270,8 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis nkeys = 0 endif endif - call orb_range_off_diag_double_to_two_rdm_ab_dm_buffer(tmp_det,tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) -! print*,'todo orb_range_off_diag_double_to_two_rdm_ab_dm_buffer' + call orb_range_off_diag_double_to_2_rdm_ab_dm_buffer(tmp_det,tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) +! print*,'todo orb_range_off_diag_double_to_2_rdm_ab_dm_buffer' enddo endif @@ -353,13 +353,13 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) nkeys = 0 endif - call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) + call orb_range_off_diag_single_to_2_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) ! increment the alpha/alpha part for single excitations if (nkeys+4 * elec_alpha_num .ge. sze_buff ) then call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) nkeys = 0 endif - call orb_range_off_diag_single_to_two_rdm_aa_dm_buffer(tmp_det,tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) + call orb_range_off_diag_single_to_2_rdm_aa_dm_buffer(tmp_det,tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) endif enddo @@ -386,7 +386,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) nkeys = 0 endif - call orb_range_off_diag_double_to_two_rdm_aa_dm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) + call orb_range_off_diag_double_to_2_rdm_aa_dm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) enddo endif @@ -457,13 +457,13 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) nkeys = 0 endif - call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) + call orb_range_off_diag_single_to_2_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) ! increment the beta /beta part for single excitations if (nkeys+4 * elec_alpha_num .ge. sze_buff) then call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) nkeys = 0 endif - call orb_range_off_diag_single_to_two_rdm_bb_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) + call orb_range_off_diag_single_to_2_rdm_bb_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) endif enddo @@ -489,8 +489,8 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) nkeys = 0 endif - call orb_range_off_diag_double_to_two_rdm_bb_dm_buffer(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) -! print*,'to do orb_range_off_diag_double_to_two_rdm_bb_dm_buffer' + call orb_range_off_diag_double_to_2_rdm_bb_dm_buffer(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) +! print*,'to do orb_range_off_diag_double_to_2_rdm_bb_dm_buffer' ASSERT (l_a <= N_det) enddo @@ -524,7 +524,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) nkeys = 0 - call orb_range_diag_to_all_two_rdm_dm_buffer(tmp_det,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) + call orb_range_diag_to_all_2_rdm_dm_buffer(tmp_det,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) call update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm) nkeys = 0 diff --git a/src/two_rdm_routines/state_av_update_omp.irp.f b/src/two_rdm_routines/state_av_update_omp.irp.f index 9d0f3fe8..35024331 100644 --- a/src/two_rdm_routines/state_av_update_omp.irp.f +++ b/src/two_rdm_routines/state_av_update_omp.irp.f @@ -1,4 +1,4 @@ - subroutine orb_range_diag_to_all_two_rdm_dm_buffer(det_1,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) + subroutine orb_range_diag_to_all_2_rdm_dm_buffer(det_1,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) use bitmasks BEGIN_DOC ! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1 @@ -175,7 +175,7 @@ end - subroutine orb_range_off_diag_double_to_two_rdm_ab_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) + subroutine orb_range_off_diag_double_to_2_rdm_ab_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) use bitmasks BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for @@ -257,7 +257,7 @@ endif end - subroutine orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(det_1,det_2,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) + subroutine orb_range_off_diag_single_to_2_rdm_ab_dm_buffer(det_1,det_2,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) use bitmasks BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for @@ -408,7 +408,7 @@ endif end - subroutine orb_range_off_diag_single_to_two_rdm_aa_dm_buffer(det_1,det_2,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) + subroutine orb_range_off_diag_single_to_2_rdm_aa_dm_buffer(det_1,det_2,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for ! @@ -512,7 +512,7 @@ endif end - subroutine orb_range_off_diag_single_to_two_rdm_bb_dm_buffer(det_1,det_2,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) + subroutine orb_range_off_diag_single_to_2_rdm_bb_dm_buffer(det_1,det_2,c_1,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) use bitmasks BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for @@ -616,7 +616,7 @@ end - subroutine orb_range_off_diag_double_to_two_rdm_aa_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) + subroutine orb_range_off_diag_double_to_2_rdm_aa_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) use bitmasks BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for @@ -711,7 +711,7 @@ endif end - subroutine orb_range_off_diag_double_to_two_rdm_bb_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) + subroutine orb_range_off_diag_double_to_2_rdm_bb_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) use bitmasks BEGIN_DOC ! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for