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Code Issues Releases Wiki Activity

Better parallelization of Davidson

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This commit is contained in:
Anthony Scemama 2016-11-14 13:33:36 +01:00
parent b51cfbcfbe
commit 23e5036718
1 changed files with 55 additions and 47 deletions
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102
src/Davidson/u0Hu0.irp.f
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@ -344,50 +344,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
Vt = 0.d0
St = 0.d0
!$OMP DO SCHEDULE(guided)
do sh=1,shortcut(0,1)
do sh2=sh,shortcut(0,1)
exa = 0
do ni=1,Nint
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
end do
if(exa > 2) then
cycle
end if
do i=shortcut(sh,1),shortcut(sh+1,1)-1
org_i = sort_idx(i,1)
if(sh==sh2) then
endi = i-1
else
endi = shortcut(sh2+1,1)-1
end if
do ni=1,Nint
sorted_i(ni) = sorted(ni,i,1)
enddo
do j=shortcut(sh2,1),endi
org_j = sort_idx(j,1)
ext = exa
do ni=1,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
end do
if(ext <= 4) then
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
enddo
endif
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO SCHEDULE(guided)
!$OMP DO SCHEDULE(static,1)
do sh=1,shortcut(0,2)
do i=shortcut(sh,2),shortcut(sh+1,2)-1
org_i = sort_idx(i,2)
@ -410,16 +367,67 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
end do
end do
enddo
!$OMP END DO
!$OMP END DO NOWAIT
do sh=1,shortcut(0,1)
!$OMP DO SCHEDULE(static,1)
do sh2=sh,shortcut(0,1)
exa = 0
do ni=1,Nint
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
end do
if(exa > 2) then
cycle
end if
!$OMP CRITICAL
do i=shortcut(sh,1),shortcut(sh+1,1)-1
org_i = sort_idx(i,1)
if(sh==sh2) then
endi = i-1
else
endi = shortcut(sh2+1,1)-1
end if
do ni=1,Nint
sorted_i(ni) = sorted(ni,i,1)
enddo
do j=shortcut(sh2,1),endi
ext = exa
do ni=1,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
end do
if(ext <= 4) then
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
enddo
endif
endif
endif
enddo
enddo
enddo
!$OMP END DO NOWAIT
enddo
!$OMP CRITICAL (u0Hu0)
do istate=1,N_st
do i=n,1,-1
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
s_0(i,istate) = s_0(i,istate) + st(istate,i)
enddo
enddo
!$OMP END CRITICAL
!$OMP END CRITICAL (u0Hu0)
deallocate(vt,st)
!$OMP END PARALLEL