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659 lines
22 KiB
Fortran
659 lines
22 KiB
Fortran
double precision function ao_two_e_integral_erf(i,j,k,l)
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implicit none
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BEGIN_DOC
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! integral of the AO basis <ik|jl> or (ij|kl)
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! i(r1) j(r1) 1/r12 k(r2) l(r2)
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END_DOC
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integer,intent(in) :: i,j,k,l
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integer :: p,q,r,s
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double precision :: I_center(3),J_center(3),K_center(3),L_center(3)
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integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3)
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double precision :: integral
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include 'utils/constants.include.F'
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double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
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double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
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integer :: iorder_p(3), iorder_q(3)
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double precision :: ao_two_e_integral_schwartz_accel_erf
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provide mu_erf
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if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
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ao_two_e_integral_erf = ao_two_e_integral_schwartz_accel_erf(i,j,k,l)
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return
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endif
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dim1 = n_pt_max_integrals
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num_i = ao_nucl(i)
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num_j = ao_nucl(j)
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num_k = ao_nucl(k)
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num_l = ao_nucl(l)
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ao_two_e_integral_erf = 0.d0
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if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then
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do p = 1, 3
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I_power(p) = ao_power(i,p)
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J_power(p) = ao_power(j,p)
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K_power(p) = ao_power(k,p)
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L_power(p) = ao_power(l,p)
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I_center(p) = nucl_coord(num_i,p)
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J_center(p) = nucl_coord(num_j,p)
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K_center(p) = nucl_coord(num_k,p)
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L_center(p) = nucl_coord(num_l,p)
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enddo
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double precision :: coef1, coef2, coef3, coef4
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double precision :: p_inv,q_inv
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double precision :: general_primitive_integral_erf
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do p = 1, ao_prim_num(i)
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coef1 = ao_coef_normalized_ordered_transp(p,i)
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do q = 1, ao_prim_num(j)
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coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
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call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,&
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ao_expo_ordered_transp(p,i),ao_expo_ordered_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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do r = 1, ao_prim_num(k)
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coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
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do s = 1, ao_prim_num(l)
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coef4 = coef3*ao_coef_normalized_ordered_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_ordered_transp(r,k),ao_expo_ordered_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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integral = general_primitive_integral_erf(dim1, &
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P_new,P_center,fact_p,pp,p_inv,iorder_p, &
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Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
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ao_two_e_integral_erf = ao_two_e_integral_erf + coef4 * integral
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enddo ! s
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enddo ! r
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enddo ! q
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enddo ! p
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else
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do p = 1, 3
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I_power(p) = ao_power(i,p)
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J_power(p) = ao_power(j,p)
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K_power(p) = ao_power(k,p)
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L_power(p) = ao_power(l,p)
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enddo
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double precision :: ERI_erf
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do p = 1, ao_prim_num(i)
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coef1 = ao_coef_normalized_ordered_transp(p,i)
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do q = 1, ao_prim_num(j)
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coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
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do r = 1, ao_prim_num(k)
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coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
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do s = 1, ao_prim_num(l)
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coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
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integral = ERI_erf( &
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ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),&
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I_power(1),J_power(1),K_power(1),L_power(1), &
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I_power(2),J_power(2),K_power(2),L_power(2), &
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I_power(3),J_power(3),K_power(3),L_power(3))
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ao_two_e_integral_erf = ao_two_e_integral_erf + coef4 * integral
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enddo ! s
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enddo ! r
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enddo ! q
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enddo ! p
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endif
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end
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double precision function ao_two_e_integral_schwartz_accel_erf(i,j,k,l)
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implicit none
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BEGIN_DOC
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! integral of the AO basis <ik|jl> or (ij|kl)
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! i(r1) j(r1) 1/r12 k(r2) l(r2)
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END_DOC
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integer,intent(in) :: i,j,k,l
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integer :: p,q,r,s
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double precision :: I_center(3),J_center(3),K_center(3),L_center(3)
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integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3)
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double precision :: integral
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include 'utils/constants.include.F'
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double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
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double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
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integer :: iorder_p(3), iorder_q(3)
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double precision, allocatable :: schwartz_kl(:,:)
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double precision :: schwartz_ij
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dim1 = n_pt_max_integrals
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num_i = ao_nucl(i)
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num_j = ao_nucl(j)
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num_k = ao_nucl(k)
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num_l = ao_nucl(l)
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ao_two_e_integral_schwartz_accel_erf = 0.d0
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double precision :: thr
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thr = ao_integrals_threshold*ao_integrals_threshold
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allocate(schwartz_kl(0:ao_prim_num(l),0:ao_prim_num(k)))
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double precision :: coef3
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double precision :: coef2
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double precision :: p_inv,q_inv
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double precision :: coef1
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double precision :: coef4
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if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then
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do p = 1, 3
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I_power(p) = ao_power(i,p)
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J_power(p) = ao_power(j,p)
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K_power(p) = ao_power(k,p)
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L_power(p) = ao_power(l,p)
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I_center(p) = nucl_coord(num_i,p)
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J_center(p) = nucl_coord(num_j,p)
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K_center(p) = nucl_coord(num_k,p)
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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_normalized_ordered_transp(r,k)*ao_coef_normalized_ordered_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_normalized_ordered_transp(s,l) * ao_coef_normalized_ordered_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_ordered_transp(r,k),ao_expo_ordered_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(s,r) = general_primitive_integral_erf(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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* 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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coef1 = ao_coef_normalized_ordered_transp(p,i)
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do q = 1, ao_prim_num(j)
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coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
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call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,&
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ao_expo_ordered_transp(p,i),ao_expo_ordered_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_erf(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 < thr) 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 < thr) then
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cycle
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endif
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coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
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do s = 1, ao_prim_num(l)
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if (schwartz_kl(s,r)*schwartz_ij < thr) then
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cycle
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endif
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coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
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double precision :: general_primitive_integral_erf
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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_ordered_transp(r,k),ao_expo_ordered_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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integral = general_primitive_integral_erf(dim1, &
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P_new,P_center,fact_p,pp,p_inv,iorder_p, &
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Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
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ao_two_e_integral_schwartz_accel_erf = ao_two_e_integral_schwartz_accel_erf + coef4 * integral
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enddo ! s
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enddo ! r
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enddo ! q
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enddo ! p
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else
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do p = 1, 3
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I_power(p) = ao_power(i,p)
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J_power(p) = ao_power(j,p)
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K_power(p) = ao_power(k,p)
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L_power(p) = ao_power(l,p)
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enddo
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double precision :: ERI_erf
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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_normalized_ordered_transp(r,k)*ao_coef_normalized_ordered_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_normalized_ordered_transp(s,l)*ao_coef_normalized_ordered_transp(s,l)
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schwartz_kl(s,r) = ERI_erf( &
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ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),ao_expo_ordered_transp(r,k),ao_expo_ordered_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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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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coef1 = ao_coef_normalized_ordered_transp(p,i)
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do q = 1, ao_prim_num(j)
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coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
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schwartz_ij = ERI_erf( &
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ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(p,i),ao_expo_ordered_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))*coef2*coef2
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if (schwartz_kl(0,0)*schwartz_ij < thr) 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 < thr) then
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cycle
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endif
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coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
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do s = 1, ao_prim_num(l)
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if (schwartz_kl(s,r)*schwartz_ij < thr) then
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cycle
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endif
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coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
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integral = ERI_erf( &
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ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),&
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I_power(1),J_power(1),K_power(1),L_power(1), &
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I_power(2),J_power(2),K_power(2),L_power(2), &
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I_power(3),J_power(3),K_power(3),L_power(3))
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ao_two_e_integral_schwartz_accel_erf = ao_two_e_integral_schwartz_accel_erf + coef4 * integral
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enddo ! s
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enddo ! r
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enddo ! q
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enddo ! p
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endif
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deallocate (schwartz_kl)
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end
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subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
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implicit none
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use map_module
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BEGIN_DOC
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! Compute AO 1/r12 integrals for all i and fixed j,k,l
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END_DOC
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include 'utils/constants.include.F'
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integer, intent(in) :: j,k,l,sze
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real(integral_kind), intent(out) :: buffer_value(sze)
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double precision :: ao_two_e_integral_erf
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integer :: i
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logical, external :: ao_one_e_integral_zero
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logical, external :: ao_two_e_integral_zero
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if (ao_one_e_integral_zero(j,l)) then
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buffer_value = 0._integral_kind
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return
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endif
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if (ao_two_e_integral_erf_schwartz(j,l) < thresh ) then
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buffer_value = 0._integral_kind
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return
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endif
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do i = 1, ao_num
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if (ao_two_e_integral_zero(i,j,k,l)) then
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buffer_value(i) = 0._integral_kind
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cycle
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endif
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if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thresh ) then
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buffer_value(i) = 0._integral_kind
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cycle
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endif
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!DIR$ FORCEINLINE
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buffer_value(i) = ao_two_e_integral_erf(i,k,j,l)
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enddo
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end
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double precision function general_primitive_integral_erf(dim, &
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P_new,P_center,fact_p,p,p_inv,iorder_p, &
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Q_new,Q_center,fact_q,q,q_inv,iorder_q)
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implicit none
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BEGIN_DOC
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! Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
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END_DOC
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integer,intent(in) :: dim
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include 'utils/constants.include.F'
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double precision, intent(in) :: P_new(0:max_dim,3),P_center(3),fact_p,p,p_inv
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double precision, intent(in) :: Q_new(0:max_dim,3),Q_center(3),fact_q,q,q_inv
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integer, intent(in) :: iorder_p(3)
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integer, intent(in) :: iorder_q(3)
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double precision :: r_cut,gama_r_cut,rho,dist
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double precision :: dx(0:max_dim),Ix_pol(0:max_dim),dy(0:max_dim),Iy_pol(0:max_dim),dz(0:max_dim),Iz_pol(0:max_dim)
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integer :: n_Ix,n_Iy,n_Iz,nx,ny,nz
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double precision :: bla
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integer :: ix,iy,iz,jx,jy,jz,i
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double precision :: a,b,c,d,e,f,accu,pq,const
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double precision :: pq_inv, p10_1, p10_2, p01_1, p01_2,pq_inv_2
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integer :: n_pt_tmp,n_pt_out, iorder
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double precision :: d1(0:max_dim),d_poly(0:max_dim),rint,d1_screened(0:max_dim)
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general_primitive_integral_erf = 0.d0
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: dx,Ix_pol,dy,Iy_pol,dz,Iz_pol
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: d1, d_poly
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! Gaussian Product
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! ----------------
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double precision :: p_plus_q
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p_plus_q = (p+q) * ((p*q)/(p+q) + mu_erf*mu_erf)/(mu_erf*mu_erf)
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pq = p_inv*0.5d0*q_inv
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pq_inv = 0.5d0/p_plus_q
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p10_1 = q*pq ! 1/(2p)
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p01_1 = p*pq ! 1/(2q)
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pq_inv_2 = pq_inv+pq_inv
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p10_2 = pq_inv_2 * p10_1*q !0.5d0*q/(pq + p*p)
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p01_2 = pq_inv_2 * p01_1*p !0.5d0*p/(q*q + pq)
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accu = 0.d0
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iorder = iorder_p(1)+iorder_q(1)+iorder_p(1)+iorder_q(1)
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!DIR$ VECTOR ALIGNED
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do ix=0,iorder
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Ix_pol(ix) = 0.d0
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enddo
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n_Ix = 0
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do ix = 0, iorder_p(1)
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if (abs(P_new(ix,1)) < thresh) cycle
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a = P_new(ix,1)
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do jx = 0, iorder_q(1)
|
|
d = a*Q_new(jx,1)
|
|
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
|
|
call add_poly_multiply(dx,nx,d,Ix_pol,n_Ix)
|
|
enddo
|
|
enddo
|
|
if (n_Ix == -1) then
|
|
return
|
|
endif
|
|
iorder = iorder_p(2)+iorder_q(2)+iorder_p(2)+iorder_q(2)
|
|
!DIR$ VECTOR ALIGNED
|
|
do ix=0, iorder
|
|
Iy_pol(ix) = 0.d0
|
|
enddo
|
|
n_Iy = 0
|
|
do iy = 0, iorder_p(2)
|
|
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) < 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
|
|
call add_poly_multiply(dy,ny,e,Iy_pol,n_Iy)
|
|
enddo
|
|
endif
|
|
enddo
|
|
if (n_Iy == -1) then
|
|
return
|
|
endif
|
|
|
|
iorder = iorder_p(3)+iorder_q(3)+iorder_p(3)+iorder_q(3)
|
|
do ix=0,iorder
|
|
Iz_pol(ix) = 0.d0
|
|
enddo
|
|
n_Iz = 0
|
|
do iz = 0, iorder_p(3)
|
|
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) < 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
|
|
call add_poly_multiply(dz,nz,f,Iz_pol,n_Iz)
|
|
enddo
|
|
endif
|
|
enddo
|
|
if (n_Iz == -1) then
|
|
return
|
|
endif
|
|
|
|
rho = p*q *pq_inv_2 ! le rho qui va bien
|
|
dist = (P_center(1) - Q_center(1))*(P_center(1) - Q_center(1)) + &
|
|
(P_center(2) - Q_center(2))*(P_center(2) - Q_center(2)) + &
|
|
(P_center(3) - Q_center(3))*(P_center(3) - Q_center(3))
|
|
const = dist*rho
|
|
|
|
n_pt_tmp = n_Ix+n_Iy
|
|
do i=0,n_pt_tmp
|
|
d_poly(i)=0.d0
|
|
enddo
|
|
|
|
!DEC$ FORCEINLINE
|
|
call multiply_poly(Ix_pol,n_Ix,Iy_pol,n_Iy,d_poly,n_pt_tmp)
|
|
if (n_pt_tmp == -1) then
|
|
return
|
|
endif
|
|
n_pt_out = n_pt_tmp+n_Iz
|
|
do i=0,n_pt_out
|
|
d1(i)=0.d0
|
|
enddo
|
|
|
|
!DEC$ FORCEINLINE
|
|
call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out)
|
|
double precision :: rint_sum
|
|
accu = accu + rint_sum(n_pt_out,const,d1)
|
|
|
|
! change p+q in dsqrt
|
|
general_primitive_integral_erf = fact_p * fact_q * accu *pi_5_2*p_inv*q_inv/dsqrt(p_plus_q)
|
|
end
|
|
|
|
|
|
double precision function ERI_erf(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Atomic primtive two-electron integral between the 4 primitives :
|
|
!
|
|
! * primitive 1 : $x_1^{a_x} y_1^{a_y} z_1^{a_z} \exp(-\alpha * r1^2)$
|
|
! * primitive 2 : $x_1^{b_x} y_1^{b_y} z_1^{b_z} \exp(- \beta * r1^2)$
|
|
! * primitive 3 : $x_2^{c_x} y_2^{c_y} z_2^{c_z} \exp(-\delta * r2^2)$
|
|
! * primitive 4 : $x_2^{d_x} y_2^{d_y} z_2^{d_z} \exp(-\gamma * r2^2)$
|
|
!
|
|
END_DOC
|
|
double precision, intent(in) :: delta,gama,alpha,beta
|
|
integer, intent(in) :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z
|
|
integer :: a_x_2,b_x_2,c_x_2,d_x_2,a_y_2,b_y_2,c_y_2,d_y_2,a_z_2,b_z_2,c_z_2,d_z_2
|
|
integer :: i,j,k,l,n_pt
|
|
integer :: n_pt_sup
|
|
double precision :: p,q,denom,coeff
|
|
double precision :: I_f
|
|
integer :: nx,ny,nz
|
|
include 'utils/constants.include.F'
|
|
nx = a_x+b_x+c_x+d_x
|
|
if(iand(nx,1) == 1) then
|
|
ERI_erf = 0.d0
|
|
return
|
|
endif
|
|
|
|
ny = a_y+b_y+c_y+d_y
|
|
if(iand(ny,1) == 1) then
|
|
ERI_erf = 0.d0
|
|
return
|
|
endif
|
|
|
|
nz = a_z+b_z+c_z+d_z
|
|
if(iand(nz,1) == 1) then
|
|
ERI_erf = 0.d0
|
|
return
|
|
endif
|
|
|
|
ASSERT (alpha >= 0.d0)
|
|
ASSERT (beta >= 0.d0)
|
|
ASSERT (delta >= 0.d0)
|
|
ASSERT (gama >= 0.d0)
|
|
p = alpha + beta
|
|
q = delta + gama
|
|
double precision :: p_plus_q
|
|
p_plus_q = (p+q) * ((p*q)/(p+q) + mu_erf*mu_erf)/(mu_erf*mu_erf)
|
|
ASSERT (p+q >= 0.d0)
|
|
n_pt = ishft( nx+ny+nz,1 )
|
|
|
|
coeff = pi_5_2 / (p * q * dsqrt(p_plus_q))
|
|
if (n_pt == 0) then
|
|
ERI_erf = coeff
|
|
return
|
|
endif
|
|
|
|
call integrale_new_erf(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt)
|
|
|
|
ERI_erf = I_f * coeff
|
|
end
|
|
|
|
|
|
|
|
subroutine integrale_new_erf(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt)
|
|
BEGIN_DOC
|
|
! Calculate the integral of the polynomial :
|
|
!
|
|
! $I_x1(a_x+b_x, c_x+d_x,p,q) \, I_x1(a_y+b_y, c_y+d_y,p,q) \, I_x1(a_z+b_z, c_z+d_z,p,q)$
|
|
!
|
|
! between $( 0 ; 1)$
|
|
END_DOC
|
|
|
|
|
|
implicit none
|
|
include 'utils/constants.include.F'
|
|
double precision :: p,q
|
|
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
|
|
integer :: i, n_pt, j
|
|
double precision :: I_f, pq_inv, p10_1, p10_2, p01_1, p01_2,rho,pq_inv_2
|
|
integer :: ix,iy,iz, jx,jy,jz, sx,sy,sz
|
|
|
|
j = ishft(n_pt,-1)
|
|
ASSERT (n_pt > 1)
|
|
double precision :: p_plus_q
|
|
p_plus_q = (p+q) * ((p*q)/(p+q) + mu_erf*mu_erf)/(mu_erf*mu_erf)
|
|
|
|
pq_inv = 0.5d0/(p_plus_q)
|
|
pq_inv_2 = pq_inv + pq_inv
|
|
p10_1 = 0.5d0/p
|
|
p01_1 = 0.5d0/q
|
|
p10_2 = 0.5d0 * q /(p * p_plus_q)
|
|
p01_2 = 0.5d0 * p /(q * p_plus_q)
|
|
double precision :: B00(n_pt_max_integrals)
|
|
double precision :: B10(n_pt_max_integrals), B01(n_pt_max_integrals)
|
|
double precision :: t1(n_pt_max_integrals), t2(n_pt_max_integrals)
|
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: t1, t2, B10, B01, B00
|
|
ix = a_x+b_x
|
|
jx = c_x+d_x
|
|
iy = a_y+b_y
|
|
jy = c_y+d_y
|
|
iz = a_z+b_z
|
|
jz = c_z+d_z
|
|
sx = ix+jx
|
|
sy = iy+jy
|
|
sz = iz+jz
|
|
|
|
!DIR$ VECTOR ALIGNED
|
|
do i = 1,n_pt
|
|
B10(i) = p10_1 - gauleg_t2(i,j)* p10_2
|
|
B01(i) = p01_1 - gauleg_t2(i,j)* p01_2
|
|
B00(i) = gauleg_t2(i,j)*pq_inv
|
|
enddo
|
|
if (sx > 0) then
|
|
call I_x1_new(ix,jx,B10,B01,B00,t1,n_pt)
|
|
else
|
|
!DIR$ VECTOR ALIGNED
|
|
do i = 1,n_pt
|
|
t1(i) = 1.d0
|
|
enddo
|
|
endif
|
|
if (sy > 0) then
|
|
call I_x1_new(iy,jy,B10,B01,B00,t2,n_pt)
|
|
!DIR$ VECTOR ALIGNED
|
|
do i = 1,n_pt
|
|
t1(i) = t1(i)*t2(i)
|
|
enddo
|
|
endif
|
|
if (sz > 0) then
|
|
call I_x1_new(iz,jz,B10,B01,B00,t2,n_pt)
|
|
!DIR$ VECTOR ALIGNED
|
|
do i = 1,n_pt
|
|
t1(i) = t1(i)*t2(i)
|
|
enddo
|
|
endif
|
|
I_f= 0.d0
|
|
!DIR$ VECTOR ALIGNED
|
|
do i = 1,n_pt
|
|
I_f += gauleg_w(i,j)*t1(i)
|
|
enddo
|
|
|
|
|
|
|
|
end
|
|
|
|
|
|
subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value)
|
|
implicit none
|
|
use map_module
|
|
BEGIN_DOC
|
|
! Parallel client for AO integrals
|
|
END_DOC
|
|
|
|
integer, intent(in) :: j,l
|
|
integer,intent(out) :: n_integrals
|
|
integer(key_kind),intent(out) :: buffer_i(ao_num*ao_num)
|
|
real(integral_kind),intent(out) :: buffer_value(ao_num*ao_num)
|
|
|
|
integer :: i,k
|
|
double precision :: ao_two_e_integral_erf,cpu_1,cpu_2, wall_1, wall_2
|
|
double precision :: integral, wall_0
|
|
double precision :: thr
|
|
integer :: kk, m, j1, i1
|
|
logical, external :: ao_two_e_integral_zero
|
|
|
|
thr = ao_integrals_threshold
|
|
|
|
n_integrals = 0
|
|
|
|
j1 = j+ishft(l*l-l,-1)
|
|
do k = 1, ao_num ! r1
|
|
i1 = ishft(k*k-k,-1)
|
|
if (i1 > j1) then
|
|
exit
|
|
endif
|
|
do i = 1, k
|
|
i1 += 1
|
|
if (i1 > j1) then
|
|
exit
|
|
endif
|
|
if (ao_two_e_integral_zero(i,j,k,l)) then
|
|
cycle
|
|
endif
|
|
if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thr ) then
|
|
cycle
|
|
endif
|
|
!DIR$ FORCEINLINE
|
|
integral = ao_two_e_integral_erf(i,k,j,l) ! i,k : r1 j,l : r2
|
|
if (abs(integral) < thr) then
|
|
cycle
|
|
endif
|
|
n_integrals += 1
|
|
!DIR$ FORCEINLINE
|
|
call two_e_integrals_index(i,j,k,l,buffer_i(n_integrals))
|
|
buffer_value(n_integrals) = integral
|
|
enddo
|
|
enddo
|
|
|
|
end
|