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Merge pull request #1 from QuantumPackage/dev-stable

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Dev stable
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AbdAmmar 2023-03-04 14:32:42 +01:00 committed by GitHub
commit b6159537e2
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4 changed files with 20 additions and 13 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 if(mu_of_r_potential == "cas_ful")then
! You take the on-top of the CAS wave function which is computed with mu(r) ! 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 = on_top_cas_mu_r(ipoint,istate)
on_top = 2.d0 * on_top_cas_mu_r(ipoint,istate)
else else
! You take the on-top of the CAS wave function computed separately ! 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) on_top = total_cas_on_top_density(ipoint,istate)
endif endif
! We take the extrapolated on-top pair density ! We take the extrapolated on-top pair density
@ -105,11 +103,9 @@
if(mu_of_r_potential == "cas_ful")then if(mu_of_r_potential == "cas_ful")then
! You take the on-top of the CAS wave function which is computed with mu(r) ! 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 = on_top_cas_mu_r(ipoint,istate)
on_top = 2.d0 * on_top_cas_mu_r(ipoint,istate)
else else
! You take the on-top of the CAS wave function computed separately ! 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) on_top = total_cas_on_top_density(ipoint,istate)
endif endif
! We take the extrapolated on-top pair density ! We take the extrapolated on-top pair density
@ -169,11 +165,9 @@
if(mu_of_r_potential == "cas_ful")then if(mu_of_r_potential == "cas_ful")then
! You take the on-top of the CAS wave function which is computed with mu(r) ! 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 = on_top_cas_mu_r(ipoint,istate)
on_top = 1.d0 * on_top_cas_mu_r(ipoint,istate)
else else
! You take the on-top of the CAS wave function computed separately ! 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) on_top = total_cas_on_top_density(ipoint,istate)
endif endif
! We DO NOT take the extrapolated on-top pair density ! We DO NOT take the extrapolated on-top pair density

6
src/bi_ort_ints/one_e_bi_ort.irp.f
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@ -46,9 +46,9 @@ END_PROVIDER
&BEGIN_PROVIDER [double precision, mo_bi_orth_bipole_y , (mo_num,mo_num)] &BEGIN_PROVIDER [double precision, mo_bi_orth_bipole_y , (mo_num,mo_num)]
&BEGIN_PROVIDER [double precision, mo_bi_orth_bipole_z , (mo_num,mo_num)] &BEGIN_PROVIDER [double precision, mo_bi_orth_bipole_z , (mo_num,mo_num)]
BEGIN_DOC BEGIN_DOC
! array of the integrals of MO_i * x MO_j ! array of the integrals of Left MO_i * x Right MO_j
! array of the integrals of MO_i * y MO_j ! array of the integrals of Left MO_i * y Right MO_j
! array of the integrals of MO_i * z MO_j ! array of the integrals of Left MO_i * z Right MO_j
END_DOC END_DOC
implicit none implicit none

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 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 end
@ -136,4 +139,6 @@ subroutine integral_f_HF_valence_ab(r1,int_f_HF_val_ab)
enddo enddo
enddo 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 end

10
src/mu_of_r/f_psi_i_a_v_utils.irp.f
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@ -49,6 +49,9 @@ subroutine give_f_ii_val_ab(r1,r2,f_ii_val_ab,two_bod_dens)
enddo enddo
enddo 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 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) f_ia_val_ab += v_tilde(i,a) * rho_tilde(i,a)
enddo enddo
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 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 b = 1, n_act_orb ! 2
do c = 1, n_act_orb ! 1 do c = 1, n_act_orb ! 1
do d = 1, n_act_orb ! 2 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 rho_tilde(b,a) += rho
two_bod_dens += rho * mos_array_act_r1(a) * mos_array_act_r2(b) two_bod_dens += rho * mos_array_act_r1(a) * mos_array_act_r2(b)
enddo 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) f_aa_val_ab += v_tilde(b,a) * rho_tilde(b,a)
enddo enddo
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 end
BEGIN_PROVIDER [double precision, two_e_int_aa_f, (n_basis_orb,n_basis_orb,n_act_orb,n_act_orb)] BEGIN_PROVIDER [double precision, two_e_int_aa_f, (n_basis_orb,n_basis_orb,n_act_orb,n_act_orb)]