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state_av_full_occ_2_rdm_aa_mo work

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eginer 2023-02-27 17:33:43 +01:00
parent 3ba5d3b540
commit fd63ab1355
3 changed files with 70 additions and 75 deletions
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7
src/two_body_rdm/example.irp.f
View File

@ -322,7 +322,7 @@ subroutine routine_full_mos
print*,'N(N-1)/2 = ',elec_num*(elec_num - 1) print*,'N(N-1)/2 = ',elec_num*(elec_num - 1)
enddo enddo
return ! return
wee_aa_st_av = 0.d0 wee_aa_st_av = 0.d0
wee_bb_st_av = 0.d0 wee_bb_st_av = 0.d0
wee_ab_st_av = 0.d0 wee_ab_st_av = 0.d0
@ -355,17 +355,12 @@ subroutine routine_full_mos
print*,'' print*,''
print*,'STATE AVERAGE ENERGY ' print*,'STATE AVERAGE ENERGY '
print*,'wee_aa_st_av = ',wee_aa_st_av print*,'wee_aa_st_av = ',wee_aa_st_av
print*,'wee_aa_st_av_2 = ',wee_aa_st_av_2
print*,'wee_bb_st_av = ',wee_bb_st_av print*,'wee_bb_st_av = ',wee_bb_st_av
print*,'wee_bb_st_av_2 = ',wee_bb_st_av_2
print*,'wee_ab_st_av = ',wee_ab_st_av print*,'wee_ab_st_av = ',wee_ab_st_av
print*,'wee_ab_st_av_2 = ',wee_ab_st_av_2
print*,'Sum of components = ',wee_aa_st_av + wee_bb_st_av + wee_ab_st_av print*,'Sum of components = ',wee_aa_st_av + wee_bb_st_av + wee_ab_st_av
print*,'Sum of components_2 = ',wee_aa_st_av_2 + wee_bb_st_av_2 + wee_ab_st_av_2
print*,'' print*,''
print*,'Full energy ' print*,'Full energy '
print*,'wee_tot_st_av = ',wee_tot_st_av print*,'wee_tot_st_av = ',wee_tot_st_av
print*,'wee_tot_st_av_2 = ',wee_tot_st_av_2
print*,'wee_tot_st_av_3 = ',wee_tot_st_av_3 print*,'wee_tot_st_av_3 = ',wee_tot_st_av_3
end end

6
src/two_body_rdm/state_av_act_2rdm.irp.f
View File

@ -34,7 +34,7 @@
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 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) call wall_time(wall_2)
print*,'Wall time to provide state_av_act_2_rdm_ab_mo',wall_2 - wall_1 print*,'Wall time to provide state_av_act_2_rdm_ab_mo',wall_2 - wall_1
! state_av_act_2_rdm_ab_mo *= 2.d0 state_av_act_2_rdm_ab_mo *= 2.d0
END_PROVIDER END_PROVIDER
@ -64,7 +64,7 @@
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 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) call wall_time(wall_2)
print*,'Wall time to provide state_av_act_2_rdm_aa_mo',wall_2 - wall_1 print*,'Wall time to provide state_av_act_2_rdm_aa_mo',wall_2 - wall_1
! state_av_act_2_rdm_aa_mo *= 2.d0 state_av_act_2_rdm_aa_mo *= 2.d0
END_PROVIDER END_PROVIDER
@ -93,7 +93,7 @@
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 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) call wall_time(wall_2)
print*,'Wall time to provide state_av_act_2_rdm_bb_mo',wall_2 - wall_1 print*,'Wall time to provide state_av_act_2_rdm_bb_mo',wall_2 - wall_1
! state_av_act_2_rdm_bb_mo *= 2.d0 state_av_act_2_rdm_bb_mo *= 2.d0
END_PROVIDER END_PROVIDER

132
src/two_body_rdm/state_av_full_orb_2_rdm.irp.f
View File

@ -47,7 +47,7 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_2_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) = 2.d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -61,7 +61,7 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_2_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) = 2.d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -73,7 +73,7 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 1.D0 state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 2.D0
enddo enddo
enddo enddo
@ -90,7 +90,7 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_2_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) = 2.d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -104,7 +104,7 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_2_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) = 2.d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -116,7 +116,7 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 1.D0 state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 2.D0
enddo enddo
enddo enddo
endif endif
@ -167,11 +167,11 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
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(korb,jorb,korb,iorb) += 1.0d0 * 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) state_av_full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
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(jorb,korb,korb,iorb) += -1.0d0 * 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) state_av_full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -181,8 +181,8 @@
jorb = list_inact(j) jorb = list_inact(j)
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 0.5d0 state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 0.5d0 state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo enddo
enddo enddo
@ -198,11 +198,11 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
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(korb,jorb,korb,iorb) += 1.0d0 * 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) state_av_full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
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(jorb,korb,korb,iorb) += -1.0d0 * 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) state_av_full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -212,8 +212,8 @@
jorb = list_core(j) jorb = list_core(j)
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 0.5d0 state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 0.5d0 state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo enddo
enddo enddo
endif endif
@ -263,11 +263,11 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
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(korb,jorb,korb,iorb) += 1.0d0 * 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) state_av_full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
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(jorb,korb,korb,iorb) += -1.0d0 * 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) state_av_full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -277,8 +277,8 @@
jorb = list_inact(j) jorb = list_inact(j)
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 0.5d0 state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 0.5d0 state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo enddo
enddo enddo
@ -294,11 +294,11 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
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(korb,jorb,korb,iorb) += 1.0d0 * 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) state_av_full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
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(jorb,korb,korb,iorb) += -1.0d0 * 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) state_av_full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -308,8 +308,8 @@
jorb = list_core(j) jorb = list_core(j)
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 0.5d0 state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 0.5d0 state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo enddo
enddo enddo
endif endif
@ -364,11 +364,11 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
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(korb,jorb,korb,iorb) += 1.0d0 * 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) state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
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(jorb,korb,korb,iorb) += -1.0d0 * 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) state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -377,8 +377,8 @@
jorb = list_inact(j) jorb = list_inact(j)
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
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,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0 state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo enddo
enddo enddo
if (.not.no_core_density)then if (.not.no_core_density)then
@ -390,11 +390,11 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
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(korb,jorb,korb,iorb) += 1.0d0 * 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) state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
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(jorb,korb,korb,iorb) += -1.0d0 * 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) state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -403,8 +403,8 @@
jorb = list_core(j) jorb = list_core(j)
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
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,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0 state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo enddo
enddo enddo
endif endif
@ -420,11 +420,11 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
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(korb,jorb,korb,iorb) += 1.0d0 * 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) state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
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(jorb,korb,korb,iorb) += -1.0d0 * 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) state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -433,8 +433,8 @@
jorb = list_inact(j) jorb = list_inact(j)
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
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,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0 state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo enddo
enddo enddo
if (.not.no_core_density)then if (.not.no_core_density)then
@ -446,11 +446,11 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! 1 2 1 2 : DIRECT TERM ! 1 2 1 2 : DIRECT TERM
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(korb,jorb,korb,iorb) += 1.0d0 * 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) state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! 1 2 1 2 : EXCHANGE TERM ! 1 2 1 2 : EXCHANGE TERM
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(jorb,korb,korb,iorb) += -1.0d0 * 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) state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -459,8 +459,8 @@
jorb = list_core(j) jorb = list_core(j)
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
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,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0 state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 1.0d0
enddo enddo
enddo enddo
endif endif
@ -476,14 +476,14 @@
korb = list_inact(k) korb = list_inact(k)
! ALPHA INACTIVE - BETA ACTIVE ! ALPHA INACTIVE - BETA ACTIVE
! alph beta alph beta ! alph beta alph beta
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(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
! beta alph beta alph ! beta alph beta alph
state_av_full_occ_2_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) += 1.0d0 * one_e_dm_mo_beta_average(jorb,iorb)
! BETA INACTIVE - ALPHA ACTIVE ! BETA INACTIVE - ALPHA ACTIVE
! beta alph beta alpha ! beta alph beta alpha
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(korb,jorb,korb,iorb) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_2_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) += 1.0d0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -493,8 +493,8 @@
do k = 1, n_inact_orb do k = 1, n_inact_orb
korb = list_inact(k) korb = list_inact(k)
! alph beta alph beta ! alph beta alph beta
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,korb,jorb) += 1.0d0
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 0.5D0 state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 1.0d0
enddo enddo
enddo enddo
@ -510,14 +510,14 @@
korb = list_core(k) korb = list_core(k)
!! BETA ACTIVE - ALPHA CORE !! BETA ACTIVE - ALPHA CORE
! alph beta alph beta ! alph beta alph beta
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(korb,jorb,korb,iorb) += 1.0D0 * one_e_dm_mo_beta_average(jorb,iorb)
! beta alph beta alph ! beta alph beta alph
state_av_full_occ_2_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) += 1.0D0 * one_e_dm_mo_beta_average(jorb,iorb)
!! ALPHA ACTIVE - BETA CORE !! ALPHA ACTIVE - BETA CORE
! alph beta alph beta ! alph beta alph beta
state_av_full_occ_2_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) += 1.0D0 * one_e_dm_mo_alpha_average(jorb,iorb)
! beta alph beta alph ! beta alph beta alph
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(korb,jorb,korb,iorb) += 1.0D0 * one_e_dm_mo_alpha_average(jorb,iorb)
enddo enddo
enddo enddo
enddo enddo
@ -527,8 +527,8 @@
do k = 1, n_core_orb do k = 1, n_core_orb
korb = list_core(k) korb = list_core(k)
! alph beta alph beta ! alph beta alph beta
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,korb,jorb) += 1.0D0
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 0.5D0 state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 1.0D0
enddo enddo
enddo enddo