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Merge lpqlx139:qmcchem

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Anthony Scemama 2021-05-31 14:03:02 +02:00
commit 715b198eaa
2 changed files with 86 additions and 86 deletions
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2
configure.sh
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@ -39,7 +39,7 @@ export PATH="\${QMCCHEM_PATH}/bin:\${PATH}"
export LD_LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LD_LIBRARY_PATH}" export LD_LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LD_LIBRARY_PATH}"
export LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LIBRARY_PATH}" export LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LIBRARY_PATH}"
export QMCCHEM_MPIRUN="mpirun" 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 C_INCLUDE_PATH="\${QMCCHEM_PATH}/include:\${C_INCLUDE_PATH}"
#export QMCCHEM_NIC=ib0 #export QMCCHEM_NIC=ib0
source \${QMCCHEM_PATH}/irpf90/bin/irpman source \${QMCCHEM_PATH}/irpf90/bin/irpman

10
src/mo.irp.f
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@ -709,7 +709,7 @@ subroutine sparse_full_mv(A,LDA, &
! call MM_PREFETCH (A(1,indices(4)),3) ! call MM_PREFETCH (A(1,indices(4)),3)
! IRP_ENDIF ! IRP_ENDIF
!DIR$ SIMD !OMP$ SIMD
do j=1,LDC do j=1,LDC
C1(j) = 0. C1(j) = 0.
C2(j) = 0. C2(j) = 0.
@ -755,7 +755,7 @@ subroutine sparse_full_mv(A,LDA, &
do k=0,LDA-1,$IRP_ALIGN/4 do k=0,LDA-1,$IRP_ALIGN/4
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(d11,d21,d31,d41) !OMP$ SIMD FIRSTPRIVATE(d11,d21,d31,d41)
do j=1,$IRP_ALIGN/4 do j=1,$IRP_ALIGN/4
! IRP_IF NO_PREFETCH ! IRP_IF NO_PREFETCH
! IRP_ELSE ! IRP_ELSE
@ -769,7 +769,7 @@ subroutine sparse_full_mv(A,LDA, &
enddo enddo
!DIR$ VECTOR ALIGNED !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,$IRP_ALIGN/4 do j=1,$IRP_ALIGN/4
C2(j+k) = C2(j+k) + A(j+k,k_vec(1))*d12 + A(j+k,k_vec(2))*d22& 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 + 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 enddo
!DIR$ VECTOR ALIGNED !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,$IRP_ALIGN/4 do j=1,$IRP_ALIGN/4
C4(j+k) = C4(j+k) + A(j+k,k_vec(1))*d14 + A(j+k,k_vec(2))*d24& 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 + 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 !DIR$ VECTOR ALIGNED
do k=0,LDA-1,$IRP_ALIGN/4 do k=0,LDA-1,$IRP_ALIGN/4
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(d11,d12,d13,d14,d15) !OMP$ SIMD FIRSTPRIVATE(d11,d12,d13,d14,d15)
do j=1,$IRP_ALIGN/4 do j=1,$IRP_ALIGN/4
C1(j+k) = C1(j+k) + A(j+k,k_vec(1))*d11 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 C2(j+k) = C2(j+k) + A(j+k,k_vec(1))*d12