LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Code Issues Releases Wiki Activity

MRCC optimizations

Browse Source
This commit is contained in:
Anthony Scemama 2017-03-23 15:13:11 +01:00
parent 78198688ef
commit 05c88a79ba
2 changed files with 31 additions and 16 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

16
src/Determinants/filter_connected.irp.f
View File

@ -285,7 +285,9 @@ subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_micro
do i=1, N_minilist do i=1, N_minilist
do j=1,Nint mobileMask(1,1) = iand(key_mask_neg(1,1), minilist(1,1,i))
mobileMask(1,2) = iand(key_mask_neg(1,2), minilist(1,2,i))
do j=2,Nint
mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i)) mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i))
mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i)) mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i))
end do end do
@ -296,7 +298,9 @@ subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_micro
if(n_element(1) + n_element(2) /= 4) then if(n_element(1) + n_element(2) /= 4) then
idx_microlist(cur_microlist(0)) = i idx_microlist(cur_microlist(0)) = i
do k=1,Nint microlist(1,1,cur_microlist(0)) = minilist(1,1,i)
microlist(1,2,cur_microlist(0)) = minilist(1,2,i)
do k=2,Nint
microlist(k,1,cur_microlist(0)) = minilist(k,1,i) microlist(k,1,cur_microlist(0)) = minilist(k,1,i)
microlist(k,2,cur_microlist(0)) = minilist(k,2,i) microlist(k,2,cur_microlist(0)) = minilist(k,2,i)
enddo enddo
@ -305,8 +309,10 @@ subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_micro
do j=1,n_element(1) do j=1,n_element(1)
nt = list(j,1) nt = list(j,1)
idx_microlist(cur_microlist(nt)) = i idx_microlist(cur_microlist(nt)) = i
microlist(1,1,cur_microlist(nt)) = minilist(1,1,i)
microlist(1,2,cur_microlist(nt)) = minilist(1,2,i)
! TODO : Page faults ! TODO : Page faults
do k=1,Nint do k=2,Nint
microlist(k,1,cur_microlist(nt)) = minilist(k,1,i) microlist(k,1,cur_microlist(nt)) = minilist(k,1,i)
microlist(k,2,cur_microlist(nt)) = minilist(k,2,i) microlist(k,2,cur_microlist(nt)) = minilist(k,2,i)
enddo enddo
@ -316,7 +322,9 @@ subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_micro
do j=1,n_element(2) do j=1,n_element(2)
nt = list(j,2) + mo_tot_num nt = list(j,2) + mo_tot_num
idx_microlist(cur_microlist(nt)) = i idx_microlist(cur_microlist(nt)) = i
do k=1,Nint microlist(1,1,cur_microlist(nt)) = minilist(1,1,i)
microlist(1,2,cur_microlist(nt)) = minilist(1,2,i)
do k=2,Nint
microlist(k,1,cur_microlist(nt)) = minilist(k,1,i) microlist(k,1,cur_microlist(nt)) = minilist(k,1,i)
microlist(k,2,cur_microlist(nt)) = minilist(k,2,i) microlist(k,2,cur_microlist(nt)) = minilist(k,2,i)
enddo enddo

31
src/Determinants/slater_rules.irp.f
View File

@ -925,22 +925,29 @@ subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullLis
N_miniList = 0 N_miniList = 0
integer :: e_ab
e_ab = n_a+n_b
do i=1,N_fullList do i=1,N_fullList
e_a = n_a - popcnt(iand(fullList(1, 1, i), key_mask(1, 1))) e_a = e_ab - popcnt(iand(fullList(1, 1, i), key_mask(1, 1))) &
e_b = n_b - popcnt(iand(fullList(1, 2, i), key_mask(1, 2))) - popcnt(iand(fullList(1, 2, i), key_mask(1, 2)))
do ni=2,nint do ni=2,nint
e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1))) e_a = e_a - popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1))) &
e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2))) - popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2)))
end do end do
if(e_a + e_b <= 2) then if(e_a > 2) then
N_miniList = N_miniList + 1 cycle
do ni=1,Nint endif
miniList(ni,1,N_miniList) = fullList(ni,1,i)
miniList(ni,2,N_miniList) = fullList(ni,2,i) N_miniList = N_miniList + 1
enddo miniList(1,1,N_miniList) = fullList(1,1,i)
idx_miniList(N_miniList) = i miniList(1,2,N_miniList) = fullList(1,2,i)
end if do ni=2,Nint
miniList(ni,1,N_miniList) = fullList(ni,1,i)
miniList(ni,2,N_miniList) = fullList(ni,2,i)
enddo
idx_miniList(N_miniList) = i
end do end do
end subroutine end subroutine