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added nuclear repulsion in the diagonal TC matrix element bi_ortho
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eginer 2023-02-14 23:45:15 +01:00
parent 8817145e27
commit 69f014bc9c
2 changed files with 21 additions and 1 deletions
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2
src/tc_bi_ortho/slater_tc_opt_diag.irp.f
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@ -16,7 +16,7 @@
else else
ref_tc_energy_3e = 0.d0 ref_tc_energy_3e = 0.d0
endif endif
ref_tc_energy_tot = ref_tc_energy_1e + ref_tc_energy_2e + ref_tc_energy_3e ref_tc_energy_tot = ref_tc_energy_1e + ref_tc_energy_2e + ref_tc_energy_3e + nuclear_repulsion
END_PROVIDER END_PROVIDER
subroutine diag_htilde_mu_mat_fock_bi_ortho(Nint, det_in, hmono, htwoe, hthree, htot) subroutine diag_htilde_mu_mat_fock_bi_ortho(Nint, det_in, hmono, htwoe, hthree, htot)

20
src/two_body_rdm/example.irp.f
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@ -17,6 +17,7 @@ subroutine routine_active_only
double precision :: wee_ab_st_av, rdm_ab_st_av double precision :: wee_ab_st_av, rdm_ab_st_av
double precision :: wee_tot_st_av, rdm_tot_st_av,spin_trace double precision :: wee_tot_st_av, rdm_tot_st_av,spin_trace
double precision :: wee_aa_st_av_2,wee_ab_st_av_2,wee_bb_st_av_2,wee_tot_st_av_2,wee_tot_st_av_3 double precision :: wee_aa_st_av_2,wee_ab_st_av_2,wee_bb_st_av_2,wee_tot_st_av_2,wee_tot_st_av_3
double precision :: accu_aa, accu_bb, accu_ab, accu_tot
wee_ab = 0.d0 wee_ab = 0.d0
wee_bb = 0.d0 wee_bb = 0.d0
@ -64,14 +65,23 @@ subroutine routine_active_only
do istate = 1, N_states do istate = 1, N_states
!! PURE ACTIVE PART !! PURE ACTIVE PART
!! !!
accu_aa = 0.d0
accu_bb = 0.d0
accu_ab = 0.d0
accu_tot = 0.d0
do i = 1, n_act_orb do i = 1, n_act_orb
iorb = list_act(i) iorb = list_act(i)
do j = 1, n_act_orb do j = 1, n_act_orb
jorb = list_act(j) jorb = list_act(j)
accu_bb += act_2_rdm_bb_mo(j,i,j,i,1)
accu_aa += act_2_rdm_aa_mo(j,i,j,i,1)
accu_ab += act_2_rdm_ab_mo(j,i,j,i,1)
accu_tot += act_2_rdm_spin_trace_mo(j,i,j,i,1)
do k = 1, n_act_orb do k = 1, n_act_orb
korb = list_act(k) korb = list_act(k)
do l = 1, n_act_orb do l = 1, n_act_orb
lorb = list_act(l) lorb = list_act(l)
! 1 2 1 2 2 1 2 1
if(dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(j,i,l,k,istate)).gt.1.d-10)then if(dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(j,i,l,k,istate)).gt.1.d-10)then
print*,'Error in act_2_rdm_spin_trace_mo' print*,'Error in act_2_rdm_spin_trace_mo'
print*,"dabs(act_2_rdm_spin_trace_mo(i,j,k,l) - act_2_rdm_spin_trace_mo(j,i,l,k)).gt.1.d-10" print*,"dabs(act_2_rdm_spin_trace_mo(i,j,k,l) - act_2_rdm_spin_trace_mo(j,i,l,k)).gt.1.d-10"
@ -79,6 +89,7 @@ subroutine routine_active_only
print*,act_2_rdm_spin_trace_mo(i,j,k,l,istate),act_2_rdm_spin_trace_mo(j,i,l,k,istate),dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(j,i,l,k,istate)) print*,act_2_rdm_spin_trace_mo(i,j,k,l,istate),act_2_rdm_spin_trace_mo(j,i,l,k,istate),dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(j,i,l,k,istate))
endif endif
! 1 2 1 2 1 2 1 2
if(dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(k,l,i,j,istate)).gt.1.d-10)then if(dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(k,l,i,j,istate)).gt.1.d-10)then
print*,'Error in act_2_rdm_spin_trace_mo' print*,'Error in act_2_rdm_spin_trace_mo'
print*,"dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(k,l,i,j,istate),istate).gt.1.d-10" print*,"dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(k,l,i,j,istate),istate).gt.1.d-10"
@ -131,6 +142,15 @@ subroutine routine_active_only
print*,'wee_tot = ',wee_tot(istate) print*,'wee_tot = ',wee_tot(istate)
print*,'Full energy ' print*,'Full energy '
print*,'psi_energy_two_e(istate)= ',psi_energy_two_e(istate) print*,'psi_energy_two_e(istate)= ',psi_energy_two_e(istate)
print*,'--------------------------'
print*,'accu_aa = ',accu_aa
print*,'N_a (N_a-1)/2 = ', elec_alpha_num*(elec_alpha_num-1)*0.5
print*,'accu_bb = ',accu_bb
print*,'N_b (N_b-1)/2 = ', elec_beta_num*(elec_beta_num-1)*0.5
print*,'accu_ab = ',accu_ab
print*,'N_a N_b = ', elec_beta_num*elec_alpha_num
print*,'accu_tot = ',accu_tot
print*,'Ne(Ne-1)/2 = ',(elec_num-1)*elec_num * 0.5
enddo enddo
wee_aa_st_av = 0.d0 wee_aa_st_av = 0.d0
wee_bb_st_av = 0.d0 wee_bb_st_av = 0.d0