LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-04-15 21:19:40 +02:00
Code Issues Releases Wiki Activity

35% acceleration of AO integrals

Browse Source
This commit is contained in:
Anthony Scemama 2014-09-24 17:53:52 +02:00
parent f99c4c16cf
commit 56df7257af
1 changed files with 158 additions and 39 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

197
src/BiInts/ao_bi_integrals.irp.f
View File

@ -13,8 +13,13 @@ double precision function ao_bielec_integral(i,j,k,l)
double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
integer :: iorder_p(3), iorder_q(3)
logical :: do_p, do_q, do_r
double precision :: ao_bielec_integral_schwartz_accel
if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
ao_bielec_integral = ao_bielec_integral_schwartz_accel(i,j,k,l)
return
endif
PROVIDE all_utils
dim1 = n_pt_max_integrals
@ -24,8 +29,6 @@ double precision function ao_bielec_integral(i,j,k,l)
num_k = ao_nucl(k)
num_l = ao_nucl(l)
ao_bielec_integral = 0.d0
double precision :: thresh
! thresh = ao_integrals_threshold
if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then
do p = 1, 3
@ -39,31 +42,19 @@ double precision function ao_bielec_integral(i,j,k,l)
L_center(p) = nucl_coord(num_l,p)
enddo
do_p = .True.
do p = 1, ao_prim_num(i)
double precision :: coef1
if (.not.do_p) exit
do_p = .False.
do_q = .True.
coef1 = ao_coef_transp(p,i)
do q = 1, ao_prim_num(j)
double precision :: coef2
if (.not.do_q) exit
do_q = .False.
do_r = .True.
coef2 = coef1*ao_coef_transp(q,j)
double precision :: p_inv,q_inv
call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,&
ao_expo_transp(p,i),ao_expo_transp(q,j), &
I_power,J_power,I_center,J_center,dim1)
if (abs(fact_p) < 1.d-8) then
exit
endif
p_inv = 1.d0/pp
do r = 1, ao_prim_num(k)
double precision :: coef3
if (.not.do_r) exit
do_r = .False.
coef3 = coef2*ao_coef_transp(r,k)
do s = 1, ao_prim_num(l)
double precision :: coef4
@ -72,20 +63,11 @@ double precision function ao_bielec_integral(i,j,k,l)
call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,&
ao_expo_transp(r,k),ao_expo_transp(s,l), &
K_power,L_power,K_center,L_center,dim1)
if (abs(fact_p*fact_q) < 1.d-8) then
exit
endif
q_inv = 1.d0/qq
integral = general_primitive_integral(dim1, &
P_new,P_center,fact_p,pp,p_inv,iorder_p, &
Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
ao_bielec_integral += coef4 * integral
! if (abs(integral) < thresh) then
! exit
! endif
do_r = .True.
do_q = .True.
do_p = .True.
enddo ! s
enddo ! r
enddo ! q
@ -100,20 +82,12 @@ double precision function ao_bielec_integral(i,j,k,l)
L_power(p) = ao_power(l,p)
enddo
double precision :: ERI
do_p = .True.
do p = 1, ao_prim_num(i)
if (.not.do_p) exit
do_p = .False.
do_q = .True.
coef1 = ao_coef_transp(p,i)
do q = 1, ao_prim_num(j)
if (.not.do_q) exit
do_q = .False.
do_r = .True.
coef2 = coef1*ao_coef_transp(q,j)
do r = 1, ao_prim_num(k)
if (.not.do_r) exit
do_r = .False.
coef3 = coef2*ao_coef_transp(r,k)
do s = 1, ao_prim_num(l)
coef4 = coef3*ao_coef_transp(s,l)
@ -123,12 +97,6 @@ double precision function ao_bielec_integral(i,j,k,l)
I_power(2),J_power(2),K_power(2),L_power(2), &
I_power(3),J_power(3),K_power(3),L_power(3))
ao_bielec_integral += coef4 * integral
! if (abs(integral) < thresh) then
! exit
! endif
do_r = .True.
do_q = .True.
do_p = .True.
enddo ! s
enddo ! r
enddo ! q
@ -138,6 +106,154 @@ double precision function ao_bielec_integral(i,j,k,l)
end
double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
implicit none
BEGIN_DOC
! integral of the AO basis <ik|jl> or (ij|kl)
! i(r1) j(r1) 1/r12 k(r2) l(r2)
END_DOC
integer,intent(in) :: i,j,k,l
integer :: p,q,r,s
double precision :: I_center(3),J_center(3),K_center(3),L_center(3)
integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3)
double precision :: integral
include 'include/constants.F'
double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
integer :: iorder_p(3), iorder_q(3)
double precision, allocatable :: schwartz_kl(:,:)
double precision :: schwartz_ij
PROVIDE all_utils
dim1 = n_pt_max_integrals
num_i = ao_nucl(i)
num_j = ao_nucl(j)
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
allocate(schwartz_kl(ao_prim_num(k),ao_prim_num(l)))
if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then
do p = 1, 3
I_power(p) = ao_power(i,p)
J_power(p) = ao_power(j,p)
K_power(p) = ao_power(k,p)
L_power(p) = ao_power(l,p)
I_center(p) = nucl_coord(num_i,p)
J_center(p) = nucl_coord(num_j,p)
K_center(p) = nucl_coord(num_k,p)
L_center(p) = nucl_coord(num_l,p)
enddo
do r = 1, ao_prim_num(k)
do s = 1, ao_prim_num(l)
call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,&
ao_expo_transp(r,k),ao_expo_transp(s,l), &
K_power,L_power,K_center,L_center,dim1)
q_inv = 1.d0/qq
schwartz_kl(r,s) = general_primitive_integral(dim1, &
Q_new,Q_center,fact_q,qq,q_inv,iorder_q, &
Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
schwartz_kl(r,s) = schwartz_kl(r,s)
enddo
enddo
do p = 1, ao_prim_num(i)
double precision :: coef1
coef1 = ao_coef_transp(p,i)
do q = 1, ao_prim_num(j)
double precision :: coef2
coef2 = coef1*ao_coef_transp(q,j)
double precision :: p_inv,q_inv
call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,&
ao_expo_transp(p,i),ao_expo_transp(q,j), &
I_power,J_power,I_center,J_center,dim1)
p_inv = 1.d0/pp
schwartz_ij = general_primitive_integral(dim1, &
P_new,P_center,fact_p,pp,p_inv,iorder_p, &
P_new,P_center,fact_p,pp,p_inv,iorder_p)
schwartz_ij = schwartz_ij
do r = 1, ao_prim_num(k)
double precision :: coef3
coef3 = coef2*ao_coef_transp(r,k)
do s = 1, ao_prim_num(l)
double precision :: coef4
coef4 = coef3*ao_coef_transp(s,l)
if (schwartz_kl(r,s)*schwartz_ij*coef4*coef4 < thresh) then
cycle
endif
double precision :: general_primitive_integral
call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,&
ao_expo_transp(r,k),ao_expo_transp(s,l), &
K_power,L_power,K_center,L_center,dim1)
q_inv = 1.d0/qq
integral = general_primitive_integral(dim1, &
P_new,P_center,fact_p,pp,p_inv,iorder_p, &
Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
ao_bielec_integral_schwartz_accel += coef4 * integral
enddo ! s
enddo ! r
enddo ! q
enddo ! p
else
do p = 1, 3
I_power(p) = ao_power(i,p)
J_power(p) = ao_power(j,p)
K_power(p) = ao_power(k,p)
L_power(p) = ao_power(l,p)
enddo
double precision :: ERI
do r = 1, ao_prim_num(k)
do s = 1, ao_prim_num(l)
schwartz_kl(r,s) = ERI( &
ao_expo_transp(r,k),ao_expo_transp(s,l),ao_expo_transp(r,k),ao_expo_transp(s,l),&
K_power(1),L_power(1),K_power(1),L_power(1), &
K_power(2),L_power(2),K_power(2),L_power(2), &
K_power(3),L_power(3),K_power(3),L_power(3))
enddo
enddo
do p = 1, ao_prim_num(i)
coef1 = ao_coef_transp(p,i)
do q = 1, ao_prim_num(j)
coef2 = coef1*ao_coef_transp(q,j)
schwartz_ij = ERI( &
ao_expo_transp(p,i),ao_expo_transp(q,j),ao_expo_transp(p,i),ao_expo_transp(q,j),&
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))
do r = 1, ao_prim_num(k)
coef3 = coef2*ao_coef_transp(r,k)
do s = 1, ao_prim_num(l)
coef4 = coef3*ao_coef_transp(s,l)
if (schwartz_kl(r,s)*schwartz_ij*coef4*coef4 < thresh) then
cycle
endif
integral = ERI( &
ao_expo_transp(p,i),ao_expo_transp(q,j),ao_expo_transp(r,k),ao_expo_transp(s,l),&
I_power(1),J_power(1),K_power(1),L_power(1), &
I_power(2),J_power(2),K_power(2),L_power(2), &
I_power(3),J_power(3),K_power(3),L_power(3))
ao_bielec_integral_schwartz_accel += coef4 * integral
enddo ! s
enddo ! r
enddo ! q
enddo ! p
endif
deallocate (schwartz_kl)
end
integer function ao_l4(i,j,k,l)
implicit none
@ -501,6 +617,9 @@ double precision function general_primitive_integral(dim, &
!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