LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Code Issues Releases Wiki Activity

More frequent teeth updates

Browse Source
This commit is contained in:
Anthony Scemama 2017-02-01 22:25:27 +01:00
parent 245a2a90ed
commit 20edbbd777
1 changed files with 24 additions and 18 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

42
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
View File

@ -366,24 +366,27 @@ subroutine get_carlo_workbatch(computed, comb, Ncomb, tbc)
integer, intent(inout) :: Ncomb
logical, intent(inout) :: computed(N_det_generators)
integer :: i, j, last_full, dets(comb_teeth), tbc_save
integer :: n
n = int(sqrt(dble(size(comb))))
integer :: icount, n
n = tbc(0)
icount = 0
call RANDOM_NUMBER(comb)
do j=1,size(comb),n
do i=j,min(size(comb),j+n-1)
comb(i) = comb(i) * comb_step
tbc_save = tbc(0)
!DIR$ FORCEINLINE
call add_comb(comb(i), computed, tbc, size_tbc, comb_teeth)
if (tbc(0) < size(tbc)) then
Ncomb = i
else
tbc(0) = tbc_save
return
endif
end do
call get_filling_teeth(computed, tbc)
do i=1,size(comb)
comb(i) = comb(i) * comb_step
tbc_save = tbc(0)
!DIR$ FORCEINLINE
call add_comb(comb(i), computed, tbc, size_tbc, comb_teeth)
if (tbc(0) < size(tbc)) then
Ncomb = i
else
tbc(0) = tbc_save
return
endif
icount = icount + tbc(0) - tbc_save
if (icount > n) then
call get_filling_teeth(computed, tbc)
icount = 0
n = ishft(tbc_save,-1)
endif
enddo
end subroutine
@ -397,13 +400,16 @@ subroutine get_filling_teeth(computed, tbc)
call get_last_full_tooth(computed, last_full)
if(last_full /= 0) then
if (tbc(0) > size(tbc) - first_det_of_teeth(last_full+1) -2) then
return
endif
k = tbc(0)+1
do j=1,first_det_of_teeth(last_full+1)-1
if(.not.(computed(j))) then
tbc(k) = j
k=k+1
computed(j) = .true.
if (k>size_tbc) exit
! print *, "filled ", j, "to reach tooth", last_full, "ending at", first_det_of_teeth(last_full+1)
end if
end do
tbc(0) = k-1