LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-09 20:48:47 +01:00
Code Issues Releases Wiki Activity

Optims davidson

Browse Source
This commit is contained in:
Anthony Scemama 2017-03-06 18:29:39 +01:00
parent eccf1ca93b
commit b4395468a1
1 changed files with 7 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

15
src/Davidson/u0Hu0.irp.f
View File

@ -90,7 +90,7 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP DO SCHEDULE(dynamic) !$OMP DO SCHEDULE(guided)
do sh=1,shortcut(0,2) do sh=1,shortcut(0,2)
do i=shortcut(sh,2),shortcut(sh+1,2)-1 do i=shortcut(sh,2),shortcut(sh+1,2)-1
org_i = sort_idx(i,2) org_i = sort_idx(i,2)
@ -123,7 +123,7 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP DO SCHEDULE(dynamic) !$OMP DO SCHEDULE(guided)
do sh=1,shortcut(0,1) do sh=1,shortcut(0,1)
do sh2=1,shortcut(0,1) do sh2=1,shortcut(0,1)
if (sh==sh2) cycle if (sh==sh2) cycle
@ -235,13 +235,12 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP CRITICAL (u0Hu0)
do istate=1,N_st do istate=1,N_st
do i=1,n do i=1,n
!$OMP ATOMIC
v_0(i,istate) = v_0(i,istate) + vt(istate,i) v_0(i,istate) = v_0(i,istate) + vt(istate,i)
enddo enddo
enddo enddo
!$OMP END CRITICAL (u0Hu0)
deallocate(vt,st) deallocate(vt,st)
!$OMP END PARALLEL !$OMP END PARALLEL
@ -444,7 +443,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP DO SCHEDULE(dynamic) !$OMP DO SCHEDULE(guided)
do sh=1,shortcut(0,2) do sh=1,shortcut(0,2)
do i=shortcut(sh,2),shortcut(sh+1,2)-1 do i=shortcut(sh,2),shortcut(sh+1,2)-1
org_i = sort_idx(i,2) org_i = sort_idx(i,2)
@ -477,7 +476,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP DO SCHEDULE(dynamic) !$OMP DO SCHEDULE(guided)
do sh=1,shortcut(0,1) do sh=1,shortcut(0,1)
do sh2=1,shortcut(0,1) do sh2=1,shortcut(0,1)
if (sh==sh2) cycle if (sh==sh2) cycle
@ -588,14 +587,14 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP CRITICAL (u0Hu0)
do istate=1,N_st do istate=1,N_st
do i=1,n do i=1,n
!$OMP ATOMIC
v_0(i,istate) = v_0(i,istate) + vt(istate,i) v_0(i,istate) = v_0(i,istate) + vt(istate,i)
!$OMP ATOMIC
s_0(i,istate) = s_0(i,istate) + st(istate,i) s_0(i,istate) = s_0(i,istate) + st(istate,i)
enddo enddo
enddo enddo
!$OMP END CRITICAL (u0Hu0)
deallocate(vt,st) deallocate(vt,st)
!$OMP END PARALLEL !$OMP END PARALLEL