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https://github.com/LCPQ/quantum_package
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Gained another 21% on AO integrals
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@ -136,7 +136,7 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
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double precision :: thresh
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thresh = ao_integrals_threshold*ao_integrals_threshold
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allocate(schwartz_kl(ao_prim_num(k),ao_prim_num(l)))
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allocate(schwartz_kl(0:ao_prim_num(l),0:ao_prim_num(k)))
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if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then
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@ -151,17 +151,23 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
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L_center(p) = nucl_coord(num_l,p)
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enddo
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schwartz_kl(0,0) = 0.d0
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do r = 1, ao_prim_num(k)
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coef1 = ao_coef_transp(r,k)*ao_coef_transp(r,k)
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schwartz_kl(0,r) = 0.d0
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do s = 1, ao_prim_num(l)
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coef2 = coef1 * ao_coef_transp(s,l) * ao_coef_transp(s,l)
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call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,&
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ao_expo_transp(r,k),ao_expo_transp(s,l), &
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K_power,L_power,K_center,L_center,dim1)
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q_inv = 1.d0/qq
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schwartz_kl(r,s) = general_primitive_integral(dim1, &
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schwartz_kl(s,r) = general_primitive_integral(dim1, &
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Q_new,Q_center,fact_q,qq,q_inv,iorder_q, &
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Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
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schwartz_kl(r,s) = schwartz_kl(r,s)
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Q_new,Q_center,fact_q,qq,q_inv,iorder_q) &
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* coef2
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schwartz_kl(0,r) = max(schwartz_kl(0,r),schwartz_kl(s,r))
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enddo
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schwartz_kl(0,0) = max(schwartz_kl(0,r),schwartz_kl(0,0))
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enddo
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do p = 1, ao_prim_num(i)
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@ -175,19 +181,25 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
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ao_expo_transp(p,i),ao_expo_transp(q,j), &
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I_power,J_power,I_center,J_center,dim1)
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p_inv = 1.d0/pp
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schwartz_ij = general_primitive_integral(dim1, &
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P_new,P_center,fact_p,pp,p_inv,iorder_p, &
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P_new,P_center,fact_p,pp,p_inv,iorder_p)
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schwartz_ij = schwartz_ij
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schwartz_ij = general_primitive_integral(dim1, &
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P_new,P_center,fact_p,pp,p_inv,iorder_p, &
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P_new,P_center,fact_p,pp,p_inv,iorder_p) * &
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coef2*coef2
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if (schwartz_kl(0,0)*schwartz_ij < thresh) then
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cycle
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endif
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do r = 1, ao_prim_num(k)
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if (schwartz_kl(0,r)*schwartz_ij < thresh) then
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cycle
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endif
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double precision :: coef3
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coef3 = coef2*ao_coef_transp(r,k)
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do s = 1, ao_prim_num(l)
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double precision :: coef4
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coef4 = coef3*ao_coef_transp(s,l)
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if (schwartz_kl(r,s)*schwartz_ij*coef4*coef4 < thresh) then
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if (schwartz_kl(s,r)*schwartz_ij < thresh) then
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cycle
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endif
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coef4 = coef3*ao_coef_transp(s,l)
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double precision :: general_primitive_integral
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call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,&
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ao_expo_transp(r,k),ao_expo_transp(s,l), &
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@ -212,14 +224,21 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
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enddo
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double precision :: ERI
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schwartz_kl(0,0) = 0.d0
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do r = 1, ao_prim_num(k)
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coef1 = ao_coef_transp(r,k)*ao_coef_transp(r,k)
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schwartz_kl(0,r) = 0.d0
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do s = 1, ao_prim_num(l)
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schwartz_kl(r,s) = ERI( &
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coef2 = coef1*ao_coef_transp(s,l)*ao_coef_transp(s,l)
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schwartz_kl(s,r) = ERI( &
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ao_expo_transp(r,k),ao_expo_transp(s,l),ao_expo_transp(r,k),ao_expo_transp(s,l),&
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K_power(1),L_power(1),K_power(1),L_power(1), &
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K_power(2),L_power(2),K_power(2),L_power(2), &
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K_power(3),L_power(3),K_power(3),L_power(3))
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K_power(3),L_power(3),K_power(3),L_power(3)) * &
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coef2
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schwartz_kl(0,r) = max(schwartz_kl(0,r),schwartz_kl(s,r))
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enddo
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schwartz_kl(0,0) = max(schwartz_kl(0,r),schwartz_kl(0,0))
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enddo
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do p = 1, ao_prim_num(i)
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@ -230,14 +249,20 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
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ao_expo_transp(p,i),ao_expo_transp(q,j),ao_expo_transp(p,i),ao_expo_transp(q,j),&
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I_power(1),J_power(1),I_power(1),J_power(1), &
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I_power(2),J_power(2),I_power(2),J_power(2), &
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I_power(3),J_power(3),I_power(3),J_power(3))
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I_power(3),J_power(3),I_power(3),J_power(3))*coef2*coef2
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if (schwartz_kl(0,0)*schwartz_ij < thresh) then
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cycle
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endif
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do r = 1, ao_prim_num(k)
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if (schwartz_kl(0,r)*schwartz_ij < thresh) then
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cycle
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endif
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coef3 = coef2*ao_coef_transp(r,k)
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do s = 1, ao_prim_num(l)
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coef4 = coef3*ao_coef_transp(s,l)
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if (schwartz_kl(r,s)*schwartz_ij*coef4*coef4 < thresh) then
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if (schwartz_kl(s,r)*schwartz_ij < thresh) then
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cycle
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endif
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coef4 = coef3*ao_coef_transp(s,l)
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integral = ERI( &
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ao_expo_transp(p,i),ao_expo_transp(q,j),ao_expo_transp(r,k),ao_expo_transp(s,l),&
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I_power(1),J_power(1),K_power(1),L_power(1), &
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@ -663,8 +688,9 @@ double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,
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p = alpha + beta
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q = delta + gama
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ASSERT (p+q >= 0.d0)
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n_pt = n_pt_sup(a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
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coeff = pi_5_2 / (p * q * dsqrt(p+q))
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!DIR$ FORCEINLINE
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n_pt = n_pt_sup(a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
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if (n_pt == 0) then
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ERI = coeff
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@ -768,12 +794,12 @@ end
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integer function n_pt_sup(a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
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implicit none
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BEGIN_DOC
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! Returns the upper boundary of the degree of the polynom involved in the
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! Returns the upper boundary of the degree of the polynomial involved in the
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! bielctronic integral :
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! Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
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END_DOC
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integer :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z
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n_pt_sup = 2 * ( (a_x+b_x+c_x+d_x) + (a_y+b_y+c_y+d_y) + (a_z+b_z+c_z+d_z) )
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n_pt_sup = ishft( a_x+b_x+c_x+d_x + a_y+b_y+c_y+d_y + a_z+b_z+c_z+d_z,1 )
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end
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