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removed spurious dependency

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This commit is contained in:
Emmanuel Giner 2020-04-29 15:11:48 +02:00
parent 2047abcdb0
commit 9737de21b7
1 changed files with 2 additions and 30 deletions
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32
src/cas_based_on_top/two_body_dens_rout.irp.f
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@ -9,7 +9,6 @@ subroutine give_n2_ii_val_ab(r1,r2,two_bod_dens)
integer :: i,j,m,n,i_m,i_n integer :: i,j,m,n,i_m,i_n
integer :: i_i,i_j integer :: i_i,i_j
double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:) double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:)
double precision, allocatable :: mos_array_basis_r1(:),mos_array_basis_r2(:)
double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:) double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
! You get all orbitals in r_1 and r_2 ! You get all orbitals in r_1 and r_2
allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) ) allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) )
@ -24,13 +23,6 @@ subroutine give_n2_ii_val_ab(r1,r2,two_bod_dens)
mos_array_inact_r2(i_m) = mos_array_r2(list_inact(i_m)) mos_array_inact_r2(i_m) = mos_array_r2(list_inact(i_m))
enddo enddo
! You extract the orbitals belonging to the space \mathcal{B}
allocate(mos_array_basis_r1(n_basis_orb) , mos_array_basis_r2(n_basis_orb) )
do i_m = 1, n_basis_orb
mos_array_basis_r1(i_m) = mos_array_r1(list_basis(i_m))
mos_array_basis_r2(i_m) = mos_array_r2(list_basis(i_m))
enddo
two_bod_dens = 0.d0 two_bod_dens = 0.d0
! You browse all OCCUPIED ALPHA electrons in the \mathcal{A} space ! You browse all OCCUPIED ALPHA electrons in the \mathcal{A} space
do m = 1, n_inact_orb ! electron 1 do m = 1, n_inact_orb ! electron 1
@ -55,7 +47,6 @@ subroutine give_n2_ia_val_ab(r1,r2,two_bod_dens,istate)
double precision :: rho double precision :: rho
double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:) double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:) double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:)
double precision, allocatable :: mos_array_basis_r1(:),mos_array_basis_r2(:)
double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:) double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:)
two_bod_dens = 0.d0 two_bod_dens = 0.d0
@ -74,7 +65,7 @@ subroutine give_n2_ia_val_ab(r1,r2,two_bod_dens,istate)
enddo enddo
! You extract the active orbitals ! You extract the active orbitals
allocate( mos_array_act_r1(n_basis_orb) , mos_array_act_r2(n_basis_orb) ) allocate( mos_array_act_r1(n_act_orb) , mos_array_act_r2(n_act_orb) )
do i= 1, n_act_orb do i= 1, n_act_orb
mos_array_act_r1(i) = mos_array_r1(list_act(i)) mos_array_act_r1(i) = mos_array_r1(list_act(i))
enddo enddo
@ -82,15 +73,6 @@ subroutine give_n2_ia_val_ab(r1,r2,two_bod_dens,istate)
mos_array_act_r2(i) = mos_array_r2(list_act(i)) mos_array_act_r2(i) = mos_array_r2(list_act(i))
enddo enddo
! You extract the orbitals belonging to the space \mathcal{B}
allocate( mos_array_basis_r1(n_basis_orb) , mos_array_basis_r2(n_basis_orb) )
do i= 1, n_basis_orb
mos_array_basis_r1(i) = mos_array_r1(list_basis(i))
enddo
do i= 1, n_basis_orb
mos_array_basis_r2(i) = mos_array_r2(list_basis(i))
enddo
! Contracted density : intermediate quantity ! Contracted density : intermediate quantity
two_bod_dens = 0.d0 two_bod_dens = 0.d0
do a = 1, n_act_orb do a = 1, n_act_orb
@ -115,7 +97,6 @@ subroutine give_n2_aa_val_ab(r1,r2,two_bod_dens,istate)
integer :: i,orb_i,a,orb_a,n,m,b,c,d integer :: i,orb_i,a,orb_a,n,m,b,c,d
double precision :: rho double precision :: rho
double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:) double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:)
double precision, allocatable :: mos_array_basis_r1(:),mos_array_basis_r2(:)
double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:) double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:)
two_bod_dens = 0.d0 two_bod_dens = 0.d0
@ -125,7 +106,7 @@ subroutine give_n2_aa_val_ab(r1,r2,two_bod_dens,istate)
call give_all_mos_at_r(r2,mos_array_r2) call give_all_mos_at_r(r2,mos_array_r2)
! You extract the active orbitals ! You extract the active orbitals
allocate( mos_array_act_r1(n_basis_orb) , mos_array_act_r2(n_basis_orb) ) allocate( mos_array_act_r1(n_act_orb) , mos_array_act_r2(n_act_orb) )
do i= 1, n_act_orb do i= 1, n_act_orb
mos_array_act_r1(i) = mos_array_r1(list_act(i)) mos_array_act_r1(i) = mos_array_r1(list_act(i))
enddo enddo
@ -133,15 +114,6 @@ subroutine give_n2_aa_val_ab(r1,r2,two_bod_dens,istate)
mos_array_act_r2(i) = mos_array_r2(list_act(i)) mos_array_act_r2(i) = mos_array_r2(list_act(i))
enddo enddo
! You extract the orbitals belonging to the space \mathcal{B}
allocate( mos_array_basis_r1(n_basis_orb) , mos_array_basis_r2(n_basis_orb) )
do i= 1, n_basis_orb
mos_array_basis_r1(i) = mos_array_r1(list_basis(i))
enddo
do i= 1, n_basis_orb
mos_array_basis_r2(i) = mos_array_r2(list_basis(i))
enddo
! Contracted density : intermediate quantity ! Contracted density : intermediate quantity
two_bod_dens = 0.d0 two_bod_dens = 0.d0
do a = 1, n_act_orb ! 1 do a = 1, n_act_orb ! 1