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15% acceleration in AOs

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This commit is contained in:
Anthony Scemama 2014-09-26 14:35:39 +02:00
parent 1efb1c3687
commit 79457c87fb
1 changed files with 55 additions and 34 deletions
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87
src/BiInts/ao_bi_integrals.irp.f
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@ -714,16 +714,13 @@ subroutine integrale_new(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
implicit none
double precision :: p,q
double precision :: I_x1_new, I_x2_new
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_iter, n_pt, j
double precision :: accu, I_f, pq_inv, p10_1, p10_2, p01_1, p01_2
double precision :: accu, 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)
accu = 0.d0
!if(iand(a_x+b_x+c_x+d_x,1).eq.1.or.iand(a_y+b_y+c_y+d_y,1).eq.1.or.iand(a_z+b_z+c_z+d_z,1).eq.1)then
! I_f = 0.d0
!else
ASSERT (n_pt > 1)
pq_inv = 0.5d0/(p+q)
pq_inv_2 = pq_inv + pq_inv
@ -731,62 +728,86 @@ subroutine integrale_new(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
p01_1 = 0.5d0/q
p10_2 = 0.5d0 * q /(p * q + p * p)
p01_2 = 0.5d0 * p /(q * q + q * p)
double precision :: B10, B01, B00, flush_buffer,flush_buffer_one,rho,pq_inv_2
double precision :: B10(n_pt), B01(n_pt), B00(n_pt)
double precision :: t1(n_pt), t2(n_pt), t3(n_pt)
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
do i = 1,n_pt
B10 = p10_1 - gauleg_t2(i,j)* p10_2
B01 = p01_1 - gauleg_t2(i,j)* p01_2
B00 = gauleg_t2(i,j)*pq_inv
flush_buffer = 0.d0
flush_buffer_one = 1.d0
accu += gauleg_w(i,j)*I_x1_new(a_x+b_x,c_x+d_x,B10,B01,B00,flush_buffer)&
*I_x1_new(a_y+b_y,c_y+d_y,B10,B01,B00,flush_buffer_one) &
*I_x1_new(a_z+b_z,c_z+d_z,B10,B01,B00,flush_buffer_one)
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
call I_x1_new(ix,jx,B10,B01,B00,t1,n_pt)
call I_x1_new(iy,jy,B10,B01,B00,t2,n_pt)
call I_x1_new(iz,jz,B10,B01,B00,t3,n_pt)
do i = 1,n_pt
accu += gauleg_w(i,j)*t1(i)*t2(i)*t3(i)
enddo
I_f= accu
!endif
end
recursive double precision function I_x1_new(a,c,B_10,B_01,B_00,I_0000) result(res)
recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt)
BEGIN_DOC
! recursive function involved in the bielectronic integral
END_DOC
implicit none
integer, intent(in) :: a,c
double precision, intent(in) :: B_10,B_01,B_00
double precision, intent(in) :: I_0000
double precision :: I_x2_new
integer, intent(in) :: a,c,n_pt
double precision, intent(in) :: B_10(n_pt),B_01(n_pt),B_00(n_pt)
double precision, intent(out) :: res(n_pt)
double precision :: res2(n_pt)
integer :: i
if(c<0)then
res = 0.d0
do i=1,n_pt
res(i) = 0.d0
enddo
else if (a==0) then
res = I_x2_new(c,B_10,B_01,B_00,I_0000)
call I_x2_new(c,B_10,B_01,B_00,res,n_pt)
else if (a==1) then
res = c * B_00 * I_x2_new(c-1,B_10,B_01,B_00,I_0000)
call I_x2_new(c-1,B_10,B_01,B_00,res,n_pt)
do i=1,n_pt
res(i) = c * B_00(i) * res(i)
enddo
else
res = (a-1) * B_10 * I_x1_new(a-2,c,B_10,B_01,B_00,I_0000) &
&+ c * B_00 * I_x1_new(a-1,c-1,B_10,B_01,B_00,I_0000)
call I_x1_new(a-2,c,B_10,B_01,B_00,res,n_pt)
call I_x1_new(a-1,c-1,B_10,B_01,B_00,res2,n_pt)
do i=1,n_pt
res(i) = (a-1) * B_10(i) * res(i) &
+ c * B_00(i) * res2(i)
enddo
endif
end
recursive double precision function I_x2_new(c,B_10,B_01,B_00,I_0000) result(res)
recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt)
implicit none
BEGIN_DOC
! recursive function involved in the bielectronic integral
END_DOC
integer, intent(in) :: c
double precision, intent(in) :: B_10,B_01,B_00,I_0000
double precision :: I_x1_new
integer, intent(in) :: c, n_pt
double precision, intent(in) :: B_10(n_pt),B_01(n_pt),B_00(n_pt)
double precision, intent(out) :: res(n_pt)
integer :: i
if(c==1)then
res = 0.d0
do i=1,n_pt
res(i) = 0.d0
enddo
elseif(c==0) then
res = 1.d0
do i=1,n_pt
res(i) = 1.d0
enddo
else
res = (c-1) * B_01 * I_x1_new(0,c-2,B_10,B_01,B_00,I_0000)
call I_x1_new(0,c-2,B_10,B_01,B_00,res,n_pt)
do i=1,n_pt
res(i) = (c-1) * B_01(i) * res(i)
enddo
endif
end