diff --git a/src/Integrals_Bielec/ao_bi_integrals.irp.f b/src/Integrals_Bielec/ao_bi_integrals.irp.f index dd19f9d4..07416e61 100644 --- a/src/Integrals_Bielec/ao_bi_integrals.irp.f +++ b/src/Integrals_Bielec/ao_bi_integrals.irp.f @@ -127,8 +127,8 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l) num_k = ao_nucl(k) num_l = ao_nucl(l) ao_bielec_integral_schwartz_accel = 0.d0 - double precision :: thresh - thresh = ao_integrals_threshold*ao_integrals_threshold + double precision :: thr + thr = ao_integrals_threshold*ao_integrals_threshold allocate(schwartz_kl(0:ao_prim_num(l),0:ao_prim_num(k))) @@ -179,18 +179,18 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l) P_new,P_center,fact_p,pp,p_inv,iorder_p, & P_new,P_center,fact_p,pp,p_inv,iorder_p) * & coef2*coef2 - if (schwartz_kl(0,0)*schwartz_ij < thresh) then + if (schwartz_kl(0,0)*schwartz_ij < thr) then cycle endif do r = 1, ao_prim_num(k) - if (schwartz_kl(0,r)*schwartz_ij < thresh) then + if (schwartz_kl(0,r)*schwartz_ij < thr) then cycle endif double precision :: coef3 coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) do s = 1, ao_prim_num(l) double precision :: coef4 - if (schwartz_kl(s,r)*schwartz_ij < thresh) then + if (schwartz_kl(s,r)*schwartz_ij < thr) then cycle endif coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) @@ -244,16 +244,16 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l) I_power(1),J_power(1),I_power(1),J_power(1), & I_power(2),J_power(2),I_power(2),J_power(2), & I_power(3),J_power(3),I_power(3),J_power(3))*coef2*coef2 - if (schwartz_kl(0,0)*schwartz_ij < thresh) then + if (schwartz_kl(0,0)*schwartz_ij < thr) then cycle endif do r = 1, ao_prim_num(k) - if (schwartz_kl(0,r)*schwartz_ij < thresh) then + if (schwartz_kl(0,r)*schwartz_ij < thr) then cycle endif coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) do s = 1, ao_prim_num(l) - if (schwartz_kl(s,r)*schwartz_ij < thresh) then + if (schwartz_kl(s,r)*schwartz_ij < thr) then cycle endif coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) @@ -293,11 +293,10 @@ subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value) ! Compute AO 1/r12 integrals for all i and fixed j,k,l END_DOC + include 'Utils/constants.include.F' integer, intent(in) :: j,k,l,sze real(integral_kind), intent(out) :: buffer_value(sze) double precision :: ao_bielec_integral - double precision :: thresh - thresh = ao_integrals_threshold integer :: i @@ -337,8 +336,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] integer :: i,j,k,l double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2 double precision :: integral, wall_0 - double precision :: thresh - thresh = ao_integrals_threshold + include 'Utils/constants.include.F' ! For integrals file integer(key_kind),allocatable :: buffer_i(:) @@ -477,11 +475,11 @@ double precision function general_primitive_integral(dim, & enddo n_Ix = 0 do ix = 0, iorder_p(1) - if (abs(P_new(ix,1)) < ao_integrals_threshold) cycle + if (abs(P_new(ix,1)) < thresh) cycle a = P_new(ix,1) do jx = 0, iorder_q(1) d = a*Q_new(jx,1) - if (abs(d) < ao_integrals_threshold) cycle + if (abs(d) < thresh) cycle !DEC$ FORCEINLINE call give_polynom_mult_center_x(P_center(1),Q_center(1),ix,jx,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dx,nx) !DEC$ FORCEINLINE @@ -498,11 +496,11 @@ double precision function general_primitive_integral(dim, & enddo n_Iy = 0 do iy = 0, iorder_p(2) - if (abs(P_new(iy,2)) > ao_integrals_threshold) then + if (abs(P_new(iy,2)) > thresh) then b = P_new(iy,2) do jy = 0, iorder_q(2) e = b*Q_new(jy,2) - if (abs(e) < ao_integrals_threshold) cycle + if (abs(e) < thresh) cycle !DEC$ FORCEINLINE call give_polynom_mult_center_x(P_center(2),Q_center(2),iy,jy,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dy,ny) !DEC$ FORCEINLINE @@ -520,11 +518,11 @@ double precision function general_primitive_integral(dim, & enddo n_Iz = 0 do iz = 0, iorder_p(3) - if (abs(P_new(iz,3)) > ao_integrals_threshold) then + if (abs(P_new(iz,3)) > thresh) then c = P_new(iz,3) do jz = 0, iorder_q(3) f = c*Q_new(jz,3) - if (abs(f) < ao_integrals_threshold) cycle + if (abs(f) < thresh) cycle !DEC$ FORCEINLINE call give_polynom_mult_center_x(P_center(3),Q_center(3),iz,jz,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dz,nz) !DEC$ FORCEINLINE @@ -1178,10 +1176,10 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) integer :: i,k double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2 double precision :: integral, wall_0 - double precision :: thresh + double precision :: thr integer :: kk, m, j1, i1 - thresh = ao_integrals_threshold + thr = ao_integrals_threshold n_integrals = 0 @@ -1196,15 +1194,15 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) if (i1 > j1) then exit endif - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then + if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then cycle endif - if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh ) then + if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thr ) then cycle endif !DIR$ FORCEINLINE integral = ao_bielec_integral(i,k,j,l) - if (abs(integral) < thresh) then + if (abs(integral) < thr) then cycle endif n_integrals += 1