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qmcchem
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DIR$ SIMD

This commit is contained in:
Anthony Scemama 2016-06-04 00:30:12 +02:00
parent 2efdfa26e9
commit b5f2e62421
2 changed files with 130 additions and 78 deletions
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202
src/det.irp.f
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@ -434,49 +434,60 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
!DIR$ ASSUME (mod(LDS,$IRP_ALIGN/8) == 0)
!DIR$ ASSUME (LDS >= $n)
integer :: i,j
double precision :: zl, ui
double precision :: zj, zj1, zj2, zj3
zl = 0.d0
!DIR$ VECTOR ALIGNED
do i=1,$n-1
ui = m(i) - S(i,l)
u(i) = ui
zl = zl + S_inv(i,l)*ui
!DIR$ SIMD
do i=1,$n
u(i) = m(i) - S(i,l)
enddo
u($n) = m($n) - S($n,l)
zl = zl + S_inv($n,l)*u($n)
zj = 0.d0
!DIR$ SIMD REDUCTION(+:zj)
do i=1,$n-1,4
zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) &
+ S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
enddo
zj = zj + S_inv($n,l)*u($n)
d_inv = 1.d0/d
d = d+zl
d = d+zj
lambda = d*d_inv
if (dabs(lambda) < 1.d-3) then
d = 0.d0
return
endif
!DIR$ VECTOR ALIGNED
z = 0.d0
!DIR$ VECTOR ALIGNED
do j=1,$n-1,4
zj = 0.d0
zj1 = 0.d0
zj2 = 0.d0
zj3 = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3)
do i=1,$n-1
z(j ) = z(j ) + S_inv(i,j )*u(i)
z(j+1) = z(j+1) + S_inv(i,j+1)*u(i)
z(j+2) = z(j+2) + S_inv(i,j+2)*u(i)
z(j+3) = z(j+3) + S_inv(i,j+3)*u(i)
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
zj2 = zj2 + S_inv(i,j+2)*u(i)
zj3 = zj3 + S_inv(i,j+3)*u(i)
enddo
z(j ) = z(j ) + S_inv($n,j )*u($n)
z(j+1) = z(j+1) + S_inv($n,j+1)*u($n)
z(j+2) = z(j+2) + S_inv($n,j+2)*u($n)
z(j+3) = z(j+3) + S_inv($n,j+3)*u($n)
z(j ) = zj + S_inv($n,j )*u($n)
z(j+1) = zj1 + S_inv($n,j+1)*u($n)
z(j+2) = zj2 + S_inv($n,j+2)*u($n)
z(j+3) = zj3 + S_inv($n,j+3)*u($n)
enddo
zj = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ SIMD REDUCTION(+:zj)
do i=1,$n
z($n) = z($n) + S_inv(i,$n)*u(i)
zj = zj + S_inv(i,$n)*u(i)
enddo
z($n) = zj
!DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(d_inv)
do i=1,$n
w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i)
@ -484,6 +495,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
do i=1,$n-1,4
!DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(lambda,z)
do j=1,$n-1
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*z(i )
S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*z(i+1)
@ -497,6 +509,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
enddo
!DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(lambda,z)
do i=1,$n
S_inv(i,$n) = S_inv(i,$n)*lambda -w(i)*z($n)
enddo
@ -567,61 +580,71 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
!DIR$ ASSUME (LDS >= $n)
integer :: i,j
double precision :: zj, zj1, zj2, zj3
!DIR$ VECTOR ALIGNED
!DIR$ SIMD
do i=1,$n
u(i) = m(i) - S(i,l)
enddo
z(l) = 0.d0
zj = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ SIMD REDUCTION(+:zj)
do i=1,$n-2,4
z(l) = z(l) + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) &
+ S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) &
+ S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
enddo
i=$n-1
z(l) = z(l) + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1)
zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1)
d_inv = 1.d0/d
d = d+z(l)
d = d+zj
lambda = d*d_inv
if (dabs(lambda) < 1.d-3) then
d = 0.d0
return
endif
!DIR$ VECTOR ALIGNED
z = 0.d0
!DIR$ VECTOR ALIGNED
do j=1,$n-2,4
zj = 0.d0
zj1 = 0.d0
zj2 = 0.d0
zj3 = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3)
do i=1,$n-2
z(j ) = z(j ) + S_inv(i,j )*u(i)
z(j+1) = z(j+1) + S_inv(i,j+1)*u(i)
z(j+2) = z(j+2) + S_inv(i,j+2)*u(i)
z(j+3) = z(j+3) + S_inv(i,j+3)*u(i)
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
zj2 = zj2 + S_inv(i,j+2)*u(i)
zj3 = zj3 + S_inv(i,j+3)*u(i)
enddo
z(j ) = z(j ) + S_inv($n-1,j )*u($n-1)
z(j ) = zj + S_inv($n-1,j )*u($n-1)
z(j ) = z(j ) + S_inv($n,j )*u($n)
z(j+1) = z(j+1) + S_inv($n-1,j+1)*u($n-1)
z(j+1) = zj1 + S_inv($n-1,j+1)*u($n-1)
z(j+1) = z(j+1) + S_inv($n,j+1)*u($n)
z(j+2) = z(j+2) + S_inv($n-1,j+2)*u($n-1)
z(j+2) = zj2 + S_inv($n-1,j+2)*u($n-1)
z(j+2) = z(j+2) + S_inv($n,j+2)*u($n)
z(j+3) = z(j+3) + S_inv($n-1,j+3)*u($n-1)
z(j+3) = zj3 + S_inv($n-1,j+3)*u($n-1)
z(j+3) = z(j+3) + S_inv($n,j+3)*u($n)
enddo
j=$n-1
zj = 0.d0
zj1 = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ SIMD REDUCTION(+:zj,zj1)
do i=1,$n-2
z(j ) = z(j ) + S_inv(i,j )*u(i)
z(j+1) = z(j+1) + S_inv(i,j+1)*u(i)
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
enddo
z(j ) = z(j ) + S_inv($n-1,j )*u($n-1)
z(j ) = zj + S_inv($n-1,j )*u($n-1)
z(j ) = z(j ) + S_inv($n,j )*u($n)
z(j+1) = z(j+1) + S_inv($n-1,j+1)*u($n-1)
z(j+1) = zj1 + S_inv($n-1,j+1)*u($n-1)
z(j+1) = z(j+1) + S_inv($n,j+1)*u($n)
!DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(d_inv)
do i=1,$n
w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i)
@ -629,6 +652,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
do i=1,$n-2,4
!DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(lambda,z)
do j=1,$n-2
S_inv(j,i ) = S_inv(j,i )*lambda -z(i )*w(j)
S_inv(j,i+1) = S_inv(j,i+1)*lambda -z(i+1)*w(j)
@ -647,6 +671,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
i=$n-1
!DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(lambda,z)
do j=1,$n-2
S_inv(j,i ) = S_inv(j,i )*lambda -z(i )*w(j)
S_inv(j,i+1) = S_inv(j,i+1)*lambda -z(i+1)*w(j)
@ -719,67 +744,75 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
!DIR$ ASSUME (mod(LDS,$IRP_ALIGN/8) == 0)
!DIR$ ASSUME (LDS >= $n)
integer :: i,j
double precision :: zj, zj1, zj2, zj3
!DIR$ VECTOR ALIGNED
!DIR$ SIMD
do i=1,$n
u(i) = m(i) - S(i,l)
enddo
z(l) = 0.d0
zj = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ SIMD REDUCTION(+:zj)
do i=1,$n-3,4
z(l) = z(l) + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) &
+ S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) &
+ S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
enddo
i=$n-2
z(l) = z(l) + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) + S_inv(i+2,l)*u(i+2)
zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) + S_inv(i+2,l)*u(i+2)
d_inv = 1.d0/d
d = d+z(l)
d = d+zj
lambda = d*d_inv
if (dabs(lambda) < 1.d-3) then
d = 0.d0
return
endif
!DIR$ VECTOR ALIGNED
z = 0.d0
!DIR$ VECTOR ALIGNED
do j=1,$n-3,4
zj = 0.d0
zj1 = 0.d0
zj2 = 0.d0
zj3 = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3)
do i=1,$n-3
z(j ) = z(j ) + S_inv(i,j )*u(i)
z(j+1) = z(j+1) + S_inv(i,j+1)*u(i)
z(j+2) = z(j+2) + S_inv(i,j+2)*u(i)
z(j+3) = z(j+3) + S_inv(i,j+3)*u(i)
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
zj2 = zj2 + S_inv(i,j+2)*u(i)
zj3 = zj3 + S_inv(i,j+3)*u(i)
enddo
z(j ) = z(j ) + S_inv($n-2,j )*u($n-2)
z(j ) = zj + S_inv($n-2,j )*u($n-2)
z(j ) = z(j ) + S_inv($n-1,j )*u($n-1)
z(j ) = z(j ) + S_inv($n,j )*u($n)
z(j+1) = z(j+1) + S_inv($n-2,j+1)*u($n-2)
z(j+1) = zj1 + S_inv($n-2,j+1)*u($n-2)
z(j+1) = z(j+1) + S_inv($n-1,j+1)*u($n-1)
z(j+1) = z(j+1) + S_inv($n,j+1)*u($n)
z(j+2) = z(j+2) + S_inv($n-2,j+2)*u($n-2)
z(j+2) = zj2 + S_inv($n-2,j+2)*u($n-2)
z(j+2) = z(j+2) + S_inv($n-1,j+2)*u($n-1)
z(j+2) = z(j+2) + S_inv($n,j+2)*u($n)
z(j+3) = z(j+3) + S_inv($n-2,j+3)*u($n-2)
z(j+3) = zj3 + S_inv($n-2,j+3)*u($n-2)
z(j+3) = z(j+3) + S_inv($n-1,j+3)*u($n-1)
z(j+3) = z(j+3) + S_inv($n,j+3)*u($n)
enddo
j=$n-2
z(j ) = S_inv($n,j )*u($n)
z(j+1) = S_inv($n,j+1)*u($n)
z(j+2) = S_inv($n,j+2)*u($n)
zj = 0.d0
zj1 = 0.d0
zj2 = 0.d0
!DIR$ VECTOR ALIGNED
do i=1,$n-1
z(j ) = z(j ) + S_inv(i,j )*u(i)
z(j+1) = z(j+1) + S_inv(i,j+1)*u(i)
z(j+2) = z(j+2) + S_inv(i,j+2)*u(i)
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2)
do i=1,$n
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
zj2 = zj2 + S_inv(i,j+2)*u(i)
enddo
!DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(d_inv)
do i=1,$n
w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i)
@ -787,6 +820,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
do i=1,$n-3,4
!DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(lambda,z)
do j=1,$n-3
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*z(i )
S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*z(i+1)
@ -809,6 +843,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
i=$n-2
!DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(lambda,z)
do j=1,$n
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*z(i )
S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*z(i+1)
@ -881,20 +916,23 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
!DIR$ ASSUME (n>150)
integer :: i,j,n4
double precision :: zl
!DIR$ VECTOR ALIGNED
!DIR$ SIMD
do i=1,n
u(i) = m(i) - S(i,l)
enddo
z(l) = 0.d0
zl = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ SIMD REDUCTION(+:zl)
do i=1,n
z(l) = z(l) + S_inv(i,l)*u(i)
zl = zl + S_inv(i,l)*u(i)
enddo
d_inv = 1.d0/d
d = d+z(l)
d = d+zl
lambda = d*d_inv
if ( dabs(lambda) < 1.d-3 ) then
@ -902,31 +940,41 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
return
endif
double precision :: zj, zj1, zj2, zj3
n4 = iand(n,not(3))
!DIR$ VECTOR ALIGNED
do j=1,n4,4
z(j ) = 0.d0
z(j+1) = 0.d0
z(j+2) = 0.d0
z(j+3) = 0.d0
zj = 0.d0
zj1 = 0.d0
zj2 = 0.d0
zj3 = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3)
do i=1,n
z(j ) = z(j ) + S_inv(i,j )*u(i)
z(j+1) = z(j+1) + S_inv(i,j+1)*u(i)
z(j+2) = z(j+2) + S_inv(i,j+2)*u(i)
z(j+3) = z(j+3) + S_inv(i,j+3)*u(i)
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
zj2 = zj2 + S_inv(i,j+2)*u(i)
zj3 = zj3 + S_inv(i,j+3)*u(i)
enddo
z(j ) = zj
z(j+1) = zj1
z(j+2) = zj2
z(j+3) = zj3
enddo
do j=n4+1,n
z(j) = 0.d0
zj = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ SIMD REDUCTION(+:zj)
do i=1,n
z(j) = z(j) + S_inv(i,j)*u(i)
zj = zj + S_inv(i,j)*u(i)
enddo
z(j ) = zj
enddo
!DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(d_inv)
do i=1,n
w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i)
@ -934,7 +982,7 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
do i=1,n4,4
!DIR$ VECTOR ALIGNED
!DIR$ VECTOR ALWAYS
!DIR$ SIMD FIRSTPRIVATE(lambda,z)
do j=1,n
S_inv(j,i ) = S_inv(j,i )*lambda -z(i )*w(j)
S_inv(j,i+1) = S_inv(j,i+1)*lambda -z(i+1)*w(j)
@ -945,7 +993,7 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
do i=n4+1,n
!DIR$ VECTOR ALIGNED
!DIR$ VECTOR ALWAYS
!DIR$ SIMD FIRSTPRIVATE(lambda,z)
do j=1,n
S_inv(j,i) = S_inv(j,i)*lambda -z(i)*w(j)
enddo

6
src/mo.irp.f
View File

@ -709,7 +709,7 @@ subroutine sparse_full_mv(A,LDA, &
call MM_PREFETCH (A(j,indices(4)),3)
IRP_ENDIF
!DIR$ VECTOR ALIGNED
!DIR$ SIMD
do j=1,LDC
C1(j) = 0.
C2(j) = 0.
@ -755,6 +755,7 @@ subroutine sparse_full_mv(A,LDA, &
do k=0,LDA-1,$IRP_ALIGN/4
!DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(d11,d21,d31,d41)
do j=1,$IRP_ALIGN/4
IRP_IF NO_PREFETCH
IRP_ELSE
@ -768,6 +769,7 @@ subroutine sparse_full_mv(A,LDA, &
enddo
!DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(d12,d22,d32,d42,d13,d23,d33,d43)
do j=1,$IRP_ALIGN/4
C2(j+k) = C2(j+k) + A(j+k,k_vec(1))*d12 + A(j+k,k_vec(2))*d22&
+ A(j+k,k_vec(3))*d32 + A(j+k,k_vec(4))*d42
@ -776,6 +778,7 @@ subroutine sparse_full_mv(A,LDA, &
enddo
!DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(d14,d24,d34,d44,d15,d25,d35,d45)
do j=1,$IRP_ALIGN/4
C4(j+k) = C4(j+k) + A(j+k,k_vec(1))*d14 + A(j+k,k_vec(2))*d24&
+ A(j+k,k_vec(3))*d34 + A(j+k,k_vec(4))*d44
@ -796,6 +799,7 @@ subroutine sparse_full_mv(A,LDA, &
!DIR$ VECTOR ALIGNED
do k=0,LDA-1,$IRP_ALIGN/4
!DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(d11,d12,d13,d14,d15)
do j=1,$IRP_ALIGN/4
C1(j+k) = C1(j+k) + A(j+k,k_vec(1))*d11
C2(j+k) = C2(j+k) + A(j+k,k_vec(1))*d12