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Accelerated AO integrals
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@ -121,8 +121,8 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
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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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real, allocatable :: schwartz_kl(:,:)
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real :: schwartz_ij
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PROVIDE all_utils
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@ -151,10 +151,10 @@ 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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schwartz_kl(0,0) = 0.
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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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schwartz_kl(0,r) = 0.
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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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@ -205,10 +205,9 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
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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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integral = general_primitive_integral(dim1, &
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integral += general_primitive_integral(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_bielec_integral_schwartz_accel += coef4 * integral
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Q_new,Q_center,fact_q,qq,q_inv,iorder_q) * coef4
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enddo ! s
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enddo ! r
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enddo ! q
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@ -224,10 +223,10 @@ 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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schwartz_kl(0,0) = 0.
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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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schwartz_kl(0,r) = 0.
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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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schwartz_kl(s,r) = ERI( &
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@ -263,7 +262,7 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
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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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integral += coef4*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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I_power(2),J_power(2),K_power(2),L_power(2), &
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@ -342,9 +341,8 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
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integer :: i,j,k,l
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double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2
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double precision :: integral, wall_0
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double precision :: thresh
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thresh = ao_integrals_threshold
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double precision :: wall_0
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double precision :: thresh, thresh2
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! For integrals file
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integer*8,allocatable :: buffer_i(:)
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@ -355,11 +353,36 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
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integer :: n_integrals, n_centers, thread_num
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integer :: jl_pairs(2,ao_num*(ao_num+1)/2), kk, m, j1, i1, lmax
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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 'include/constants.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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real, allocatable :: schwartz_kl(:,:)
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real :: schwartz_ij
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double precision :: coef1
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double precision :: coef2
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double precision :: p_inv,q_inv
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double precision :: coef3
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double precision :: coef4
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double precision :: general_primitive_integral
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double precision :: ERI
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thresh = ao_integrals_threshold
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PROVIDE gauleg_t2 ao_integrals_map all_utils
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! PROVIDE ao_bielec_integral_schwartz
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PROVIDE ao_bielec_integral_schwartz
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integral = ao_bielec_integral(1,1,1,1)
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dim1 = n_pt_max_integrals
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real :: map_mb
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thresh2 = thresh*thresh
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if (read_ao_integrals) then
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integer :: load_ao_integrals
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if (load_ao_integrals(trim(ezfio_filename)//'/work/ao_integrals.bin') == 0) then
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@ -371,8 +394,8 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
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kk=1
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do l = 1, ao_num ! r2
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do j = 1, l ! r2
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jl_pairs(1,kk) = j
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do k = 1, l ! r2
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jl_pairs(1,kk) = k
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jl_pairs(2,kk) = l
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kk += 1
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enddo
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@ -387,12 +410,17 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
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call cpu_time(cpu_1)
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!$OMP PARALLEL PRIVATE(i,j,k,l,kk, &
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!$OMP integral,buffer_i,buffer_value,n_integrals, &
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!$OMP cpu_2,wall_2,i1,j1,thread_num) &
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!$OMP cpu_2,wall_2,i1,j1,thread_num, num_i, num_j, num_k, num_l,&
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!$OMP schwartz_kl,schwartz_ij,I_power,J_power,K_power,L_power, &
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!$OMP I_center,J_center,K_center,L_center,coef1,coef2,coef3,coef4,&
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!$OMP pp,qq,p_inv,q_inv,P_center,Q_center,P_new,Q_new,fact_p, &
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!$OMP fact_q,iorder_p,iorder_q) &
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!$OMP DEFAULT(NONE) &
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!$OMP SHARED (ao_num, jl_pairs, ao_integrals_map,thresh, &
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!$OMP cpu_1,wall_1,lock, lmax,n_centers,ao_nucl, &
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!$OMP ao_overlap_abs,ao_overlap,output_BiInts,abort_here, &
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!$OMP wall_0)
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!$OMP SHARED (ao_num, jl_pairs, ao_integrals_map,thresh,thresh2,&
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!$OMP cpu_1,wall_1,lock, lmax,n_centers,ao_nucl,nucl_coord, &
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!$OMP ao_bielec_integral_schwartz,output_BiInts,abort_here, &
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!$OMP wall_0,ao_prim_num,ao_expo_transp,ao_coef_transp,dim1, &
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!$OMP ao_power)
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allocate(buffer_i(size_buffer))
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allocate(buffer_value(size_buffer))
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@ -409,33 +437,198 @@ IRP_ENDIF
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if (abort_here) then
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cycle
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endif
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j = jl_pairs(1,kk)
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k = jl_pairs(1,kk)
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l = jl_pairs(2,kk)
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j1 = j+ishft(l*l-l,-1)
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if (ao_overlap_abs(j,l) < thresh) then
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cycle
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j1 = k+ishft(l*l-l,-1)
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num_k = ao_nucl(k)
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num_l = ao_nucl(l)
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allocate(schwartz_kl(0:ao_prim_num(l),0:ao_prim_num(k)))
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do p = 1, 3
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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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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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! ====================================
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! Schwartz screening for kl primitives
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! ------------------------------------
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schwartz_kl(0,0) = 0.
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if (num_k /= num_l) then
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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.
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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(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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* 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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else
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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.
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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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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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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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endif
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do k = 1, ao_num ! r1
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i1 = ishft(k*k-k,-1)
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! -------------------------------------------
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! End of Schwartz screening for kl primitives
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! ===========================================
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do j = 1, ao_num ! r1
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i1 = ishft(j*j-j,-1)
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if (i1 > j1) then
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exit
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endif
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do i = 1, k
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num_j = ao_nucl(j)
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do p = 1, 3
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J_power(p) = ao_power(j,p)
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J_center(p) = nucl_coord(num_j,p)
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enddo
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do i = 1, j
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i1 += 1
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if (i1 > j1) then
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exit
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endif
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if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then
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num_i = ao_nucl(i)
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do p = 1, 3
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I_power(p) = ao_power(i,p)
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I_center(p) = nucl_coord(num_i,p)
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enddo
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integral = 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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! =====================
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! Multi-center integral
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! ---------------------
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do p = 1, ao_prim_num(i)
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coef1 = ao_coef_transp(p,i)
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do q = 1, ao_prim_num(j)
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coef2 = coef1*ao_coef_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_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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coef2*coef2
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if (schwartz_kl(0,0)*schwartz_ij < thresh2) then
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cycle
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endif
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!DIR$ FORCEINLINE
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integral = ao_bielec_integral(i,k,j,l)
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do r = 1, ao_prim_num(k)
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if (schwartz_kl(0,r)*schwartz_ij < thresh2) 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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if (schwartz_kl(s,r)*schwartz_ij < thresh2) 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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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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integral += coef4 * general_primitive_integral(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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enddo ! s
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enddo ! r
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enddo ! q
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enddo ! p
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! -------------------------
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! End Multi-center integral
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! =========================
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else
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! ===================
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! One-center integral
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! -------------------
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do p = 1, ao_prim_num(i)
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coef1 = ao_coef_transp(p,i)
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do q = 1, ao_prim_num(j)
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coef2 = coef1*ao_coef_transp(q,j)
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schwartz_ij = ERI( &
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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))*coef2*coef2
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if (schwartz_kl(0,0)*schwartz_ij < thresh2) 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 < thresh2) 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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if (schwartz_kl(s,r)*schwartz_ij < thresh2) 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 += coef4*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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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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enddo ! s
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enddo ! r
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enddo ! q
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enddo ! p
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! -----------------------
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! End One-center integral
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! =======================
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endif
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if (abs(integral) < thresh) then
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cycle
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endif
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! ======================
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! Append integral to map
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! ----------------------
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n_integrals += 1
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!DIR$ FORCEINLINE
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call bielec_integrals_index(i,j,k,l,buffer_i(n_integrals))
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call bielec_integrals_index(i,k,j,l,buffer_i(n_integrals))
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buffer_value(n_integrals) = integral
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if (n_integrals > 1024 ) then
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if (omp_test_lock(lock)) then
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@ -448,6 +641,11 @@ IRP_ENDIF
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call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
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n_integrals = 0
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endif
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! --------------------------
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! End Append integral to map
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! ==========================
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enddo
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enddo
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call wall_time(wall_2)
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@ -459,6 +657,7 @@ IRP_ENDIF
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wall_2-wall_1, 's', map_mb(ao_integrals_map) ,'MB'
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endif
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endif
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deallocate (schwartz_kl)
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enddo
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!$OMP END DO NOWAIT
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call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
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@ -495,7 +694,7 @@ END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_bielec_integral_schwartz,(ao_num,ao_num) ]
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BEGIN_PROVIDER [ real, ao_bielec_integral_schwartz,(ao_num,ao_num) ]
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implicit none
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BEGIN_DOC
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! Needed to compute Schwartz inequalities
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@ -512,7 +711,7 @@ BEGIN_PROVIDER [ double precision, ao_bielec_integral_schwartz,(ao_num,ao_num)
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!$OMP SCHEDULE(dynamic)
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do i=1,ao_num
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do k=1,i
|
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ao_bielec_integral_schwartz(i,k) = dsqrt(ao_bielec_integral(i,k,i,k))
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ao_bielec_integral_schwartz(i,k) = sqrt(ao_bielec_integral(i,k,i,k))
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ao_bielec_integral_schwartz(k,i) = ao_bielec_integral_schwartz(i,k)
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enddo
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enddo
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@ -807,8 +1006,7 @@ recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt)
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call I_x1_new(a-1,c-1,B_10,B_01,B_00,res2,n_pt)
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||||
!DIR$ VECTOR ALIGNED
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||||
do i=1,n_pt
|
||||
res(i) = (a-1) * B_10(i) * res(i) &
|
||||
+ c * B_00(i) * res2(i)
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||||
res(i) = (a-1) * B_10(i) * res(i) + c * B_00(i) * res2(i)
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||||
enddo
|
||||
endif
|
||||
end
|
||||
|
Loading…
Reference in New Issue
Block a user