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modifs

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This commit is contained in:
Emmanuel Giner 2020-04-29 14:48:28 +02:00
parent 92ad3766eb
commit 2047abcdb0
1 changed files with 3 additions and 12 deletions
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15
src/cas_based_on_top/two_body_dens_rout.irp.f
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@ -92,16 +92,12 @@ subroutine give_n2_ia_val_ab(r1,r2,two_bod_dens,istate)
enddo enddo
! Contracted density : intermediate quantity ! Contracted density : intermediate quantity
! rho_tilde(i,a) = \sum_b rho(b,a) * phi_i(1) * phi_j(2)
allocate(rho_tilde(n_inact_orb,n_act_orb))
two_bod_dens = 0.d0 two_bod_dens = 0.d0
do a = 1, n_act_orb do a = 1, n_act_orb
do i = 1, n_inact_orb do i = 1, n_inact_orb
rho_tilde(i,a) = 0.d0
do b = 1, n_act_orb do b = 1, n_act_orb
rho = one_e_act_dm_beta_mo_for_dft(b,a,istate) + one_e_act_dm_alpha_mo_for_dft(b,a,istate) rho = one_e_act_dm_beta_mo_for_dft(b,a,istate) + one_e_act_dm_alpha_mo_for_dft(b,a,istate)
two_bod_dens += mos_array_inact_r1(i) * mos_array_inact_r1(i) * mos_array_act_r2(a) * mos_array_act_r2(b) * rho two_bod_dens += mos_array_inact_r1(i) * mos_array_inact_r1(i) * mos_array_act_r2(a) * mos_array_act_r2(b) * rho
rho_tilde(i,a) += rho * mos_array_inact_r1(i) * mos_array_act_r2(b)
enddo enddo
enddo enddo
enddo enddo
@ -147,16 +143,12 @@ subroutine give_n2_aa_val_ab(r1,r2,two_bod_dens,istate)
enddo enddo
! Contracted density : intermediate quantity ! Contracted density : intermediate quantity
! rho_tilde(i,a) = \sum_b rho(b,a) * phi_i(1) * phi_j(2)
allocate(rho_tilde(n_act_orb,n_act_orb))
two_bod_dens = 0.d0 two_bod_dens = 0.d0
rho_tilde = 0.d0
do a = 1, n_act_orb ! 1 do a = 1, n_act_orb ! 1
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) * 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) two_bod_dens += rho * mos_array_act_r1(a) * mos_array_act_r2(b)
enddo enddo
enddo enddo
@ -177,13 +169,12 @@ subroutine give_n2_cas(r1,r2,istate,n2_psi)
double precision :: two_bod_dens_ia double precision :: two_bod_dens_ia
double precision :: two_bod_dens_aa double precision :: two_bod_dens_aa
! inactive-inactive part of n2_psi(r1,r2) ! inactive-inactive part of n2_psi(r1,r2)
call give_n2_ii_val_ab(r,r,two_bod_dens_ii) call give_n2_ii_val_ab(r1,r2,two_bod_dens_ii)
! inactive-active part of n2_psi(r1,r2) ! inactive-active part of n2_psi(r1,r2)
call give_n2_ia_val_ab(r,r,two_bod_dens_ia,istate) call give_n2_ia_val_ab(r1,r2,two_bod_dens_ia,istate)
! active-active part of n2_psi(r1,r2) ! active-active part of n2_psi(r1,r2)
call give_n2_aa_val_ab(r,r,two_bod_dens_aa,istate) call give_n2_aa_val_ab(r1,r2,two_bod_dens_aa,istate)
n2_psi = n2_ii_val_ab + n2_ia_val_ab + n2_aa_val_ab
n2_psi = two_bod_dens_ii + two_bod_dens_ia + two_bod_dens_aa n2_psi = two_bod_dens_ii + two_bod_dens_ia + two_bod_dens_aa
end end