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Merge pull request #253 from QuantumPackage/dev-stable-rdm

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modified the factor two in rdm
This commit is contained in:
Emmanuel Giner 2023-03-04 13:07:58 +01:00 committed by GitHub
commit c1b2f8c232
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3 changed files with 17 additions and 10 deletions
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12
src/basis_correction/pbe_on_top.irp.f
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@ -41,11 +41,9 @@
if(mu_of_r_potential == "cas_ful")then
! You take the on-top of the CAS wave function which is computed with mu(r)
! factor 2 because convention N(N-1)/ 2 in provider on_top_cas_mu_r
on_top = 2.d0 * on_top_cas_mu_r(ipoint,istate)
on_top = on_top_cas_mu_r(ipoint,istate)
else
! You take the on-top of the CAS wave function computed separately
! No factor 2 because convention N(N-1) in provider total_cas_on_top_density
on_top = total_cas_on_top_density(ipoint,istate)
endif
! We take the extrapolated on-top pair density
@ -105,11 +103,9 @@
if(mu_of_r_potential == "cas_ful")then
! You take the on-top of the CAS wave function which is computed with mu(r)
! factor 2 because convention N(N-1)/ 2 in provider on_top_cas_mu_r
on_top = 2.d0 * on_top_cas_mu_r(ipoint,istate)
on_top = on_top_cas_mu_r(ipoint,istate)
else
! You take the on-top of the CAS wave function computed separately
! No factor 2 because convention N(N-1) in provider total_cas_on_top_density
on_top = total_cas_on_top_density(ipoint,istate)
endif
! We take the extrapolated on-top pair density
@ -169,11 +165,9 @@
if(mu_of_r_potential == "cas_ful")then
! You take the on-top of the CAS wave function which is computed with mu(r)
! factor 2 because convention N(N-1)/ 2 in provider on_top_cas_mu_r
on_top = 1.d0 * on_top_cas_mu_r(ipoint,istate)
on_top = on_top_cas_mu_r(ipoint,istate)
else
! You take the on-top of the CAS wave function computed separately
! No factor 2 because convention N(N-1) in provider total_cas_on_top_density
on_top = total_cas_on_top_density(ipoint,istate)
endif
! We DO NOT take the extrapolated on-top pair density

5
src/mu_of_r/f_hf_utils.irp.f
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@ -86,6 +86,9 @@ subroutine f_HF_valence_ab(r1,r2,f_HF_val_ab,two_bod_dens)
enddo
enddo
enddo
! multiply by two to adapt to the N(N-1) normalization condition of the active two-rdm
f_HF_val_ab *= 2.d0
two_bod_dens *= 2.d0
end
@ -136,4 +139,6 @@ subroutine integral_f_HF_valence_ab(r1,int_f_HF_val_ab)
enddo
enddo
enddo
! multiply by two to adapt to the N(N-1) normalization condition of the active two-rdm
int_f_HF_val_ab *= 2.d0
end

10
src/mu_of_r/f_psi_i_a_v_utils.irp.f
View File

@ -49,6 +49,9 @@ subroutine give_f_ii_val_ab(r1,r2,f_ii_val_ab,two_bod_dens)
enddo
enddo
enddo
! multiply by two to adapt to the N(N-1) normalization condition of the active two-rdm
f_ii_val_ab *= 2.d0
two_bod_dens *= 2.d0
end
@ -142,6 +145,9 @@ subroutine give_f_ia_val_ab(r1,r2,f_ia_val_ab,two_bod_dens,istate)
f_ia_val_ab += v_tilde(i,a) * rho_tilde(i,a)
enddo
enddo
! multiply by two to adapt to the N(N-1) normalization condition of the active two-rdm
f_ia_val_ab *= 2.d0
two_bod_dens *= 2.d0
end
@ -194,7 +200,7 @@ subroutine give_f_aa_val_ab(r1,r2,f_aa_val_ab,two_bod_dens,istate)
do b = 1, n_act_orb ! 2
do c = 1, n_act_orb ! 1
do d = 1, n_act_orb ! 2
rho = mos_array_act_r1(c) * mos_array_act_r2(d) * 0.5d0 * act_2_rdm_ab_mo(d,c,b,a,istate)
rho = mos_array_act_r1(c) * mos_array_act_r2(d) * act_2_rdm_ab_mo(d,c,b,a,istate)
rho_tilde(b,a) += rho
two_bod_dens += rho * mos_array_act_r1(a) * mos_array_act_r2(b)
enddo
@ -222,6 +228,8 @@ subroutine give_f_aa_val_ab(r1,r2,f_aa_val_ab,two_bod_dens,istate)
f_aa_val_ab += v_tilde(b,a) * rho_tilde(b,a)
enddo
enddo
! 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
end
BEGIN_PROVIDER [double precision, two_e_int_aa_f, (n_basis_orb,n_basis_orb,n_act_orb,n_act_orb)]