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Vector aligned accelerates AO integrals
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@ -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
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double precision :: p,q
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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
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integer :: i, n_iter, n_pt, j
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double precision :: accu, I_f, pq_inv, p10_1, p10_2, p01_1, p01_2,rho,pq_inv_2
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double precision :: I_f, pq_inv, p10_1, p10_2, p01_1, p01_2,rho,pq_inv_2
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integer :: ix,iy,iz, jx,jy,jz, sx,sy,sz
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j = ishft(n_pt,-1)
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accu = 0.d0
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ASSERT (n_pt > 1)
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pq_inv = 0.5d0/(p+q)
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pq_inv_2 = pq_inv + pq_inv
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@ -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
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p10_2 = 0.5d0 * q /(p * q + p * p)
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p01_2 = 0.5d0 * p /(q * q + q * p)
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double precision :: B10(n_pt), B01(n_pt), B00(n_pt)
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double precision :: t1(n_pt), t2(n_pt), t3(n_pt)
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double precision :: t1(n_pt), t2(n_pt)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: t1, t2, B10, B01, B00
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ix = a_x+b_x
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jx = c_x+d_x
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iy = a_y+b_y
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jy = c_y+d_y
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iz = a_z+b_z
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jz = c_z+d_z
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sx = ix+jx
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sy = iy+jy
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sz = iz+jz
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!DIR$ VECTOR ALIGNED
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do i = 1,n_pt
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B10(i) = p10_1 - gauleg_t2(i,j)* p10_2
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B01(i) = p01_1 - gauleg_t2(i,j)* p01_2
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B00(i) = gauleg_t2(i,j)*pq_inv
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enddo
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call I_x1_new(ix,jx,B10,B01,B00,t1,n_pt)
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call I_x1_new(iy,jy,B10,B01,B00,t2,n_pt)
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call I_x1_new(iz,jz,B10,B01,B00,t3,n_pt)
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if (sx > 0) then
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call I_x1_new(ix,jx,B10,B01,B00,t1,n_pt)
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else
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!DIR$ VECTOR ALIGNED
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do i = 1,n_pt
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t1(i) = 1.d0
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enddo
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endif
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if (sy > 0) then
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call I_x1_new(iy,jy,B10,B01,B00,t2,n_pt)
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!DIR$ VECTOR ALIGNED
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do i = 1,n_pt
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t1(i) = t1(i)*t2(i)
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enddo
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endif
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if (sz > 0) then
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call I_x1_new(iz,jz,B10,B01,B00,t2,n_pt)
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!DIR$ VECTOR ALIGNED
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do i = 1,n_pt
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t1(i) = t1(i)*t2(i)
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enddo
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endif
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I_f= 0.d0
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!DIR$ VECTOR ALIGNED
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do i = 1,n_pt
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accu += gauleg_w(i,j)*t1(i)*t2(i)*t3(i)
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I_f += gauleg_w(i,j)*t1(i)
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enddo
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I_f= accu
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end
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@ -765,6 +790,7 @@ recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt)
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integer :: i
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if(c<0)then
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!DIR$ VECTOR ALIGNED
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do i=1,n_pt
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res(i) = 0.d0
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enddo
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@ -772,12 +798,14 @@ recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt)
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call I_x2_new(c,B_10,B_01,B_00,res,n_pt)
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else if (a==1) then
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call I_x2_new(c-1,B_10,B_01,B_00,res,n_pt)
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!DIR$ VECTOR ALIGNED
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do i=1,n_pt
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res(i) = c * B_00(i) * res(i)
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enddo
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else
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call I_x1_new(a-2,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
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res(i) = (a-1) * B_10(i) * res(i) &
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+ c * B_00(i) * res2(i)
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@ -796,15 +824,18 @@ recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt)
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integer :: i
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if(c==1)then
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!DIR$ VECTOR ALIGNED
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do i=1,n_pt
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res(i) = 0.d0
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enddo
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elseif(c==0) then
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!DIR$ VECTOR ALIGNED
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do i=1,n_pt
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res(i) = 1.d0
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enddo
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else
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call I_x1_new(0,c-2,B_10,B_01,B_00,res,n_pt)
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!DIR$ VECTOR ALIGNED
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do i=1,n_pt
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res(i) = (c-1) * B_01(i) * res(i)
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enddo
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