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modified the factor two in rdm
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@ -41,11 +41,9 @@
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if(mu_of_r_potential == "cas_ful")then
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! You take the on-top of the CAS wave function which is computed with mu(r)
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! factor 2 because convention N(N-1)/ 2 in provider on_top_cas_mu_r
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on_top = 2.d0 * on_top_cas_mu_r(ipoint,istate)
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on_top = on_top_cas_mu_r(ipoint,istate)
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else
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! You take the on-top of the CAS wave function computed separately
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! No factor 2 because convention N(N-1) in provider total_cas_on_top_density
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on_top = total_cas_on_top_density(ipoint,istate)
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endif
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! We take the extrapolated on-top pair density
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@ -105,11 +103,9 @@
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if(mu_of_r_potential == "cas_ful")then
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! You take the on-top of the CAS wave function which is computed with mu(r)
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! factor 2 because convention N(N-1)/ 2 in provider on_top_cas_mu_r
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on_top = 2.d0 * on_top_cas_mu_r(ipoint,istate)
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on_top = on_top_cas_mu_r(ipoint,istate)
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else
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! You take the on-top of the CAS wave function computed separately
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! No factor 2 because convention N(N-1) in provider total_cas_on_top_density
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on_top = total_cas_on_top_density(ipoint,istate)
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endif
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! We take the extrapolated on-top pair density
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@ -169,11 +165,9 @@
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if(mu_of_r_potential == "cas_ful")then
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! You take the on-top of the CAS wave function which is computed with mu(r)
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! factor 2 because convention N(N-1)/ 2 in provider on_top_cas_mu_r
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on_top = 1.d0 * on_top_cas_mu_r(ipoint,istate)
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on_top = on_top_cas_mu_r(ipoint,istate)
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else
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! You take the on-top of the CAS wave function computed separately
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! No factor 2 because convention N(N-1) in provider total_cas_on_top_density
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on_top = total_cas_on_top_density(ipoint,istate)
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endif
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! We DO NOT take the extrapolated on-top pair density
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@ -86,6 +86,9 @@ subroutine f_HF_valence_ab(r1,r2,f_HF_val_ab,two_bod_dens)
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enddo
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enddo
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enddo
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! multiply by two to adapt to the N(N-1) normalization condition of the active two-rdm
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f_HF_val_ab *= 2.d0
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two_bod_dens *= 2.d0
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end
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@ -136,4 +139,6 @@ subroutine integral_f_HF_valence_ab(r1,int_f_HF_val_ab)
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enddo
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enddo
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enddo
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! multiply by two to adapt to the N(N-1) normalization condition of the active two-rdm
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int_f_HF_val_ab *= 2.d0
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end
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@ -49,6 +49,9 @@ subroutine give_f_ii_val_ab(r1,r2,f_ii_val_ab,two_bod_dens)
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enddo
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enddo
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enddo
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! multiply by two to adapt to the N(N-1) normalization condition of the active two-rdm
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f_ii_val_ab *= 2.d0
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two_bod_dens *= 2.d0
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end
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@ -142,6 +145,9 @@ subroutine give_f_ia_val_ab(r1,r2,f_ia_val_ab,two_bod_dens,istate)
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f_ia_val_ab += v_tilde(i,a) * rho_tilde(i,a)
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enddo
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enddo
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! multiply by two to adapt to the N(N-1) normalization condition of the active two-rdm
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f_ia_val_ab *= 2.d0
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two_bod_dens *= 2.d0
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end
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@ -194,7 +200,7 @@ subroutine give_f_aa_val_ab(r1,r2,f_aa_val_ab,two_bod_dens,istate)
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do b = 1, n_act_orb ! 2
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do c = 1, n_act_orb ! 1
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do d = 1, n_act_orb ! 2
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rho = mos_array_act_r1(c) * mos_array_act_r2(d) * 0.5d0 * act_2_rdm_ab_mo(d,c,b,a,istate)
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rho = mos_array_act_r1(c) * mos_array_act_r2(d) * act_2_rdm_ab_mo(d,c,b,a,istate)
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rho_tilde(b,a) += rho
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two_bod_dens += rho * mos_array_act_r1(a) * mos_array_act_r2(b)
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enddo
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@ -222,6 +228,8 @@ subroutine give_f_aa_val_ab(r1,r2,f_aa_val_ab,two_bod_dens,istate)
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f_aa_val_ab += v_tilde(b,a) * rho_tilde(b,a)
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enddo
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enddo
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! DO NOT multiply by two as in give_f_ii_val_ab and give_f_ia_val_ab because the N(N-1) normalization condition of the active two-rdm
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end
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BEGIN_PROVIDER [double precision, two_e_int_aa_f, (n_basis_orb,n_basis_orb,n_act_orb,n_act_orb)]
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