LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-22 05:02:15 +02:00
Code Issues Releases Wiki Activity

Vector aligned accelerates AO integrals

Browse Source
This commit is contained in:
Anthony Scemama 2014-09-26 14:52:27 +02:00
parent 79457c87fb
commit 9485610d5d
1 changed files with 39 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

47
src/BiInts/ao_bi_integrals.irp.f
View File

@ -716,11 +716,10 @@ 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
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_iter, n_pt, j
double precision :: accu, I_f, pq_inv, p10_1, p10_2, p01_1, p01_2,rho,pq_inv_2
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)
accu = 0.d0
ASSERT (n_pt > 1)
pq_inv = 0.5d0/(p+q)
pq_inv_2 = pq_inv + pq_inv
@ -729,26 +728,52 @@ 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
p10_2 = 0.5d0 * q /(p * q + p * p)
p01_2 = 0.5d0 * p /(q * q + q * p)
double precision :: B10(n_pt), B01(n_pt), B00(n_pt)
double precision :: t1(n_pt), t2(n_pt), t3(n_pt)
double precision :: t1(n_pt), t2(n_pt)
!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
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)
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
accu += gauleg_w(i,j)*t1(i)*t2(i)*t3(i)
I_f += gauleg_w(i,j)*t1(i)
enddo
I_f= accu
end
@ -765,6 +790,7 @@ recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt)
integer :: i
if(c<0)then
!DIR$ VECTOR ALIGNED
do i=1,n_pt
res(i) = 0.d0
enddo
@ -772,12 +798,14 @@ recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt)
call I_x2_new(c,B_10,B_01,B_00,res,n_pt)
else if (a==1) then
call I_x2_new(c-1,B_10,B_01,B_00,res,n_pt)
!DIR$ VECTOR ALIGNED
do i=1,n_pt
res(i) = c * B_00(i) * res(i)
enddo
else
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)
!DIR$ VECTOR ALIGNED
do i=1,n_pt
res(i) = (a-1) * B_10(i) * res(i) &
+ c * B_00(i) * res2(i)
@ -796,15 +824,18 @@ recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt)
integer :: i
if(c==1)then
!DIR$ VECTOR ALIGNED
do i=1,n_pt
res(i) = 0.d0
enddo
elseif(c==0) then
!DIR$ VECTOR ALIGNED
do i=1,n_pt
res(i) = 1.d0
enddo
else
call I_x1_new(0,c-2,B_10,B_01,B_00,res,n_pt)
!DIR$ VECTOR ALIGNED
do i=1,n_pt
res(i) = (c-1) * B_01(i) * res(i)
enddo