diff --git a/src/MonoInts/int.f90 b/src/MonoInts/int.f90 index cb95c3c9..2c944991 100644 --- a/src/MonoInts/int.f90 +++ b/src/MonoInts/int.f90 @@ -1288,6 +1288,11 @@ implicit none integer :: n,k double precision prod dblefact=1.d0 + +if (n.ge.3000) then + print*, n +endif + if(n.lt.0)return if(mod(n,2).eq.1)then prod=1.d0 diff --git a/src/MonoInts/pot_ao_ints.irp.f b/src/MonoInts/pot_ao_ints.irp.f index 4517bb51..cc699574 100644 --- a/src/MonoInts/pot_ao_ints.irp.f +++ b/src/MonoInts/pot_ao_ints.irp.f @@ -145,10 +145,29 @@ C_center(1:3) = nucl_coord(k,1:3) + print*, j, "j /", ao_num + print*, l, "l /", ao_prim_num(j) + print*, i, "i /", ao_num + print*, m, "m /", ao_prim_num(i) + c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) c = c + Vloc( klocmax ,v_k(k,:) ,n_k(k,:) ,dz_k(k,:), A_center,power_A,alpha,B_center,power_B,beta,C_center) - c = c + Vpseudo(lmax,kmax,v_kl(k,:,:),n_kl,dz_kl,A_center,power_A,alpha,B_center,power_B,beta,C_center) + + print*, "lmax",lmax + print*, "kmax",kmax + print*, "v_kl",v_kl(k,:,:) + print*, "n_kl",n_kl(k,:,:) + print*, "dz_kl",dz_kl(k,:,:) + print*, "A_center", A_center + print*, "power_A",power_A + print*, "Alpha_B", alpha + print*, "B_center", B_center + print*, "power_B", power_B + print*, "beta", beta + print*, "C_center",C_center + + c = c + Vpseudo(lmax,kmax,v_kl(k,:,:),n_kl(k,:,:),dz_kl(k,:,:),A_center,power_A,alpha,B_center,power_B,beta,C_center) ! c = c - Vps(A_center,power_A,alpha,B_center,power_B,beta,C_center,klocmax,v_k,n_k,dz_k,lmax,kmax,v_kl,n_kl,dz_kl) enddo