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removed spurious dependency
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2047abcdb0
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@ -9,7 +9,6 @@ subroutine give_n2_ii_val_ab(r1,r2,two_bod_dens)
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integer :: i,j,m,n,i_m,i_n
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integer :: i,j,m,n,i_m,i_n
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integer :: i_i,i_j
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integer :: i_i,i_j
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double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:)
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double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:)
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double precision, allocatable :: mos_array_basis_r1(:),mos_array_basis_r2(:)
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double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
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double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
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! You get all orbitals in r_1 and r_2
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! You get all orbitals in r_1 and r_2
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allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) )
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allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) )
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@ -24,13 +23,6 @@ subroutine give_n2_ii_val_ab(r1,r2,two_bod_dens)
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mos_array_inact_r2(i_m) = mos_array_r2(list_inact(i_m))
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mos_array_inact_r2(i_m) = mos_array_r2(list_inact(i_m))
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enddo
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enddo
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! You extract the orbitals belonging to the space \mathcal{B}
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allocate(mos_array_basis_r1(n_basis_orb) , mos_array_basis_r2(n_basis_orb) )
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do i_m = 1, n_basis_orb
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mos_array_basis_r1(i_m) = mos_array_r1(list_basis(i_m))
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mos_array_basis_r2(i_m) = mos_array_r2(list_basis(i_m))
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enddo
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two_bod_dens = 0.d0
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two_bod_dens = 0.d0
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! You browse all OCCUPIED ALPHA electrons in the \mathcal{A} space
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! You browse all OCCUPIED ALPHA electrons in the \mathcal{A} space
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do m = 1, n_inact_orb ! electron 1
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do m = 1, n_inact_orb ! electron 1
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@ -55,7 +47,6 @@ subroutine give_n2_ia_val_ab(r1,r2,two_bod_dens,istate)
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double precision :: rho
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double precision :: rho
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double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
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double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
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double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:)
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double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:)
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double precision, allocatable :: mos_array_basis_r1(:),mos_array_basis_r2(:)
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double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:)
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double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:)
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two_bod_dens = 0.d0
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two_bod_dens = 0.d0
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@ -74,7 +65,7 @@ subroutine give_n2_ia_val_ab(r1,r2,two_bod_dens,istate)
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enddo
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enddo
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! You extract the active orbitals
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! You extract the active orbitals
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allocate( mos_array_act_r1(n_basis_orb) , mos_array_act_r2(n_basis_orb) )
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allocate( mos_array_act_r1(n_act_orb) , mos_array_act_r2(n_act_orb) )
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do i= 1, n_act_orb
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do i= 1, n_act_orb
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mos_array_act_r1(i) = mos_array_r1(list_act(i))
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mos_array_act_r1(i) = mos_array_r1(list_act(i))
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enddo
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enddo
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@ -82,15 +73,6 @@ subroutine give_n2_ia_val_ab(r1,r2,two_bod_dens,istate)
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mos_array_act_r2(i) = mos_array_r2(list_act(i))
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mos_array_act_r2(i) = mos_array_r2(list_act(i))
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enddo
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enddo
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! You extract the orbitals belonging to the space \mathcal{B}
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allocate( mos_array_basis_r1(n_basis_orb) , mos_array_basis_r2(n_basis_orb) )
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do i= 1, n_basis_orb
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mos_array_basis_r1(i) = mos_array_r1(list_basis(i))
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enddo
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do i= 1, n_basis_orb
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mos_array_basis_r2(i) = mos_array_r2(list_basis(i))
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enddo
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! Contracted density : intermediate quantity
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! Contracted density : intermediate quantity
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two_bod_dens = 0.d0
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two_bod_dens = 0.d0
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do a = 1, n_act_orb
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do a = 1, n_act_orb
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@ -115,7 +97,6 @@ subroutine give_n2_aa_val_ab(r1,r2,two_bod_dens,istate)
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integer :: i,orb_i,a,orb_a,n,m,b,c,d
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integer :: i,orb_i,a,orb_a,n,m,b,c,d
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double precision :: rho
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double precision :: rho
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double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
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double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
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double precision, allocatable :: mos_array_basis_r1(:),mos_array_basis_r2(:)
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double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:)
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double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:)
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two_bod_dens = 0.d0
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two_bod_dens = 0.d0
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@ -125,7 +106,7 @@ subroutine give_n2_aa_val_ab(r1,r2,two_bod_dens,istate)
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call give_all_mos_at_r(r2,mos_array_r2)
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call give_all_mos_at_r(r2,mos_array_r2)
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! You extract the active orbitals
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! You extract the active orbitals
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allocate( mos_array_act_r1(n_basis_orb) , mos_array_act_r2(n_basis_orb) )
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allocate( mos_array_act_r1(n_act_orb) , mos_array_act_r2(n_act_orb) )
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do i= 1, n_act_orb
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do i= 1, n_act_orb
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mos_array_act_r1(i) = mos_array_r1(list_act(i))
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mos_array_act_r1(i) = mos_array_r1(list_act(i))
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enddo
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enddo
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@ -133,15 +114,6 @@ subroutine give_n2_aa_val_ab(r1,r2,two_bod_dens,istate)
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mos_array_act_r2(i) = mos_array_r2(list_act(i))
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mos_array_act_r2(i) = mos_array_r2(list_act(i))
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enddo
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enddo
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! You extract the orbitals belonging to the space \mathcal{B}
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allocate( mos_array_basis_r1(n_basis_orb) , mos_array_basis_r2(n_basis_orb) )
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do i= 1, n_basis_orb
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mos_array_basis_r1(i) = mos_array_r1(list_basis(i))
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enddo
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do i= 1, n_basis_orb
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mos_array_basis_r2(i) = mos_array_r2(list_basis(i))
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enddo
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! Contracted density : intermediate quantity
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! Contracted density : intermediate quantity
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two_bod_dens = 0.d0
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two_bod_dens = 0.d0
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do a = 1, n_act_orb ! 1
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do a = 1, n_act_orb ! 1
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