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qmcchem
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DIR -> OMP

This commit is contained in:
Anthony Scemama 2021-05-31 14:01:33 +02:00
parent 216ddc4351
commit 248545e558
3 changed files with 257 additions and 257 deletions
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4
configure.sh
View File

@ -39,11 +39,11 @@ export PATH="\${QMCCHEM_PATH}/bin:\${PATH}"
export LD_LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LD_LIBRARY_PATH}"
export LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LIBRARY_PATH}"
export QMCCHEM_MPIRUN="mpirun"
export QMCCHEM_MPIRUN_FLAGS="--bind-to-core"
export QMCCHEM_MPIRUN_FLAGS=""
export C_INCLUDE_PATH="\${QMCCHEM_PATH}/include:\${C_INCLUDE_PATH}"
#export QMCCHEM_NIC=ib0
source \${QMCCHEM_PATH}/irpf90/bin/irpman
#source \${QMCCHEM_PATH}/EZFIO/Bash/ezfio.sh
eval $(opam env)
eval \$(opam env)
EOF

64
src/det.irp.f
View File

@ -323,7 +323,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
double precision :: zj, zj1, zj2, zj3
!DIR$ NOPREFETCH
!DIR$ SIMD NOVECREMAINDER
!OMP$ SIMD NOVECREMAINDER
do i=1,$n
u(i) = m(i) - S(i,l)
enddo
@ -331,7 +331,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj) NOVECREMAINDER
!OMP$ SIMD REDUCTION(+:zj) NOVECREMAINDER
do i=1,$n-1,4
zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) &
+ S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
@ -353,7 +353,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj3 = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER
!OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER
do i=1,$n
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -367,7 +367,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
enddo
!DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
!OMP$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
do i=1,$n
w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i)
@ -380,7 +380,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj3 = z(i+3)
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER
!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER
do j=1,$n
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*zj
S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*zj1
@ -459,7 +459,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = 0.d0
!DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj)
!OMP$ SIMD REDUCTION(+:zj)
do i=1,$n-1,4
zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) &
+ S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
@ -482,7 +482,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj3 = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER
!OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER
do i=1,$n-1
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -498,14 +498,14 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj) NOVECREMAINDER
!OMP$ SIMD REDUCTION(+:zj) NOVECREMAINDER
do i=1,$n-1
zj = zj + S_inv(i,$n)*u(i)
enddo
z($n) = zj + S_inv($n,$n)*u($n)
!DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
!OMP$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
do i=1,$n
w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i)
@ -518,7 +518,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj3 = z(i+3)
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER
!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER
do j=1,$n-1
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*zj
S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*zj1
@ -534,7 +534,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = z($n)
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(lambda,zj) NOVECREMAINDER
!OMP$ SIMD FIRSTPRIVATE(lambda,zj) NOVECREMAINDER
do i=1,$n
S_inv(i,$n) = S_inv(i,$n)*lambda -w(i)*zj
enddo
@ -607,7 +607,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
double precision :: zj, zj1, zj2, zj3
!DIR$ NOPREFETCH
!DIR$ SIMD NOVECREMAINDER
!OMP$ SIMD NOVECREMAINDER
do i=1,$n
u(i) = m(i) - S(i,l)
enddo
@ -615,7 +615,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj) NOVECREMAINDER
!OMP$ SIMD REDUCTION(+:zj) NOVECREMAINDER
do i=1,$n-2,4
zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) &
+ S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
@ -638,7 +638,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj2 = 0.d0
zj3 = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER
!OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER
do i=1,$n-2
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -660,7 +660,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj1 = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj,zj1) NOVECREMAINDER
!OMP$ SIMD REDUCTION(+:zj,zj1) NOVECREMAINDER
do i=1,$n-2
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -671,7 +671,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
z(j+1) = z(j+1) + S_inv($n,j+1)*u($n)
!DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
!OMP$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
do i=1,$n
w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i)
@ -683,7 +683,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj2 = z(i+2)
zj3 = z(i+3)
!DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER
!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER
do j=1,$n-2
S_inv(j,i ) = S_inv(j,i )*lambda -zj *w(j)
S_inv(j,i+1) = S_inv(j,i+1)*lambda -zj1*w(j)
@ -704,7 +704,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = z(i)
zj1= z(i+1)
!DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(lambda,zj,zj1)
!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1)
do j=1,$n-2
S_inv(j,i ) = S_inv(j,i )*lambda -zj*w(j)
S_inv(j,i+1) = S_inv(j,i+1)*lambda -zj1*w(j)
@ -780,7 +780,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
double precision :: zj, zj1, zj2, zj3
!DIR$ SIMD
!OMP$ SIMD
do i=1,$n
u(i) = m(i) - S(i,l)
enddo
@ -788,7 +788,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj) NOVECREMAINDER
!OMP$ SIMD REDUCTION(+:zj) NOVECREMAINDER
do i=1,$n-3,4
zj = zj + S_inv(i,l)*u(i) + S_inv(i+1,l)*u(i+1) &
+ S_inv(i+2,l)*u(i+2) + S_inv(i+3,l)*u(i+3)
@ -812,7 +812,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj2 = 0.d0
zj3 = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3)
!OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3)
do i=1,$n-3
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -839,7 +839,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj2 = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2)
!OMP$ SIMD REDUCTION(+:zj,zj1,zj2)
do i=1,$n-3
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -856,7 +856,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
z(j+2) = z(j+2) + S_inv($n,j+2)*u($n)
!DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv)
!OMP$ SIMD FIRSTPRIVATE(d_inv)
do i=1,$n
w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i)
@ -869,7 +869,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj3 = z(i+3)
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3)
!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3)
do j=1,$n-3
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*zj
S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*zj1
@ -896,7 +896,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj2 = z(i+2)
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2)
!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2)
do j=1,$n
S_inv(j,i ) = S_inv(j,i )*lambda - w(j)*zj
S_inv(j,i+1) = S_inv(j,i+1)*lambda - w(j)*zj1
@ -980,7 +980,7 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
zl = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zl)
!OMP$ SIMD REDUCTION(+:zl)
do i=1,n
zl = zl + S_inv(i,l)*u(i)
enddo
@ -1006,7 +1006,7 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
zj3 = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3)
!OMP$ SIMD REDUCTION(+:zj,zj1,zj2,zj3)
do i=1,n
zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -1023,7 +1023,7 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
zj = 0.d0
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD REDUCTION(+:zj)
!OMP$ SIMD REDUCTION(+:zj)
do i=1,n
zj = zj + S_inv(i,j)*u(i)
enddo
@ -1031,14 +1031,14 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
enddo
!DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv)
!OMP$ SIMD FIRSTPRIVATE(d_inv)
do i=1,n
w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i)
enddo
!DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv)
!OMP$ SIMD FIRSTPRIVATE(d_inv)
do i=1,n
w(i) = S_inv(i,l)*d_inv
S(i,l) = m(i)
@ -1051,7 +1051,7 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
zj3 = z(i+3)
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3)
!OMP$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3)
do j=1,n
S_inv(j,i ) = S_inv(j,i )*lambda -zj *w(j)
S_inv(j,i+1) = S_inv(j,i+1)*lambda -zj1*w(j)
@ -1064,7 +1064,7 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
zj = z(i)
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(lambda,zj)
!OMP$ SIMD FIRSTPRIVATE(lambda,zj)
do j=1,n
S_inv(j,i) = S_inv(j,i)*lambda -zj*w(j)
enddo

10
src/mo.irp.f
View File

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