diff --git a/src/eplf_function.irp.f b/src/eplf_function.irp.f index 4454c22..d756c7a 100644 --- a/src/eplf_function.irp.f +++ b/src/eplf_function.irp.f @@ -97,7 +97,7 @@ END_PROVIDER integer :: k,l,m,n,p,p2 integer :: ik,il,jk,jl double precision :: phase,dtemp(2) - integer :: exc(4), nactive, nactive2 + integer :: exc(4), nact, nact2 PROVIDE det PROVIDE elec_num_2 @@ -119,13 +119,13 @@ END_PROVIDER dtemp(1) = 0.d0 dtemp(2) = 0.d0 do p=1,2 - nactive = elec_num_2(p) -mo_closed_num - nactive2 = elec_num_2(p2)-mo_closed_num p2 = 1+mod(p,2) + nact = elec_num_2(p) -mo_closed_num + nact2 = elec_num_2(p2)-mo_closed_num if ( exc(3) == 0 ) then ! Closed-open shell interactions do j=1,mo_closed_num - do n=1,nactive + do n=1,nact ik = det(n,k,p) il = det(n,l,p) dtemp(1) += ( & @@ -136,7 +136,7 @@ END_PROVIDER enddo !- Open-closed shell interactions - do m=1,nactive + do m=1,nact jk = det(m,k,p) jl = det(m,l,p) do i=1,mo_closed_num @@ -148,17 +148,17 @@ END_PROVIDER enddo !- Open-open shell interactions - do m=1,nactive + do m=1,nact jk = det(m,k,p) jl = det(m,l,p) - do n=1,nactive + do n=1,nact ik = det(n,k,p) il = det(n,l,p) dtemp(1) += ( & mo_value_prod_p(il,ik)*mo_eplf_integral_matrix(jl,jk) - & mo_value_prod_p(jl,ik)*mo_eplf_integral_matrix(il,jk) ) enddo - do n=1,nactive2 + do n=1,nact2 ik = det(n,k,p2) il = det(n,l,p2) dtemp(2) += mo_value_prod_p(ik,il)*mo_eplf_integral_matrix(jl,jk) @@ -187,14 +187,14 @@ END_PROVIDER enddo !- Open-open shell interactions - do m=1,nactive + do m=1,nact jk = det(m,k,p) jl = det(m,l,p) dtemp(1) += ( & mo_value_prod_p(il,ik)*mo_eplf_integral_matrix(jl,jk) - & mo_value_prod_p(jl,ik)*mo_eplf_integral_matrix(il,jk) ) enddo - do m=1,nactive2 + do m=1,nact2 jk = det(m,k,p2) jl = det(m,l,p2) dtemp(2) += mo_value_prod_p(ik,il)*mo_eplf_integral_matrix(jl,jk)