diff --git a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f index 019a19d9..a1d17209 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f @@ -167,7 +167,7 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, double precision, allocatable :: val(:) integer(bit_kind), allocatable :: det(:,:,:) integer, allocatable :: task_id(:) - integer :: done, Nindex + integer :: Nindex integer, allocatable :: index(:) double precision, save :: time0 = -1.d0 double precision :: time, timeLast, Nabove_old @@ -249,11 +249,6 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, if(Nabove(1) < 5d0) cycle call get_first_tooth(actually_computed, tooth) - done = 0 - do i=first_det_of_teeth(tooth), first_det_of_teeth(tooth+1)-1 - if(actually_computed(i)) done = done + 1 - end do - E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1)) if (tooth <= comb_teeth) then prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1)) @@ -273,11 +268,9 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, else if (Nabove(tooth) > Nabove_old) then print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, '' -!print "(4(G23.13), 4(I9))", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth) Nabove_old = Nabove(tooth) endif endif -!print "(4(G22.13), 4(I9))", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth) end if end do pullLoop @@ -352,27 +345,6 @@ subroutine get_first_tooth(computed, first_teeth) end subroutine -subroutine get_last_full_tooth(computed, last_tooth) - implicit none - logical, intent(in) :: computed(N_det_generators) - integer, intent(out) :: last_tooth - integer :: i, j, missing - - last_tooth = 0 - combLoop : do i=comb_teeth, 1, -1 - missing = 1+ ishft(first_det_of_teeth(i+1)-first_det_of_teeth(i),-4) ! /16 - do j=first_det_of_teeth(i), first_det_of_teeth(i+1)-1 - if(.not.computed(j)) then - missing -= 1 - if(missing < 0) cycle combLoop - end if - end do - last_tooth = i - exit - end do combLoop -end subroutine - - BEGIN_PROVIDER [ integer, size_tbc ] implicit none BEGIN_DOC @@ -410,52 +382,6 @@ subroutine get_carlo_workbatch(computed, comb, Ncomb, tbc) end subroutine -subroutine get_filling_teeth(computed, tbc) - implicit none - integer, intent(inout) :: tbc(0:size_tbc) - logical, intent(inout) :: computed(N_det_generators) - integer :: i, j, k, last_full, dets(comb_teeth) - - 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. - end if - end do - tbc(0) = k-1 - end if - -end subroutine - - -subroutine reorder_tbc(tbc) - implicit none - integer, intent(inout) :: tbc(0:size_tbc) - logical, allocatable :: ltbc(:) - integer :: i, ci - - allocate(ltbc(size_tbc)) - ltbc(:) = .false. - do i=1,tbc(0) - ltbc(tbc(i)) = .true. - end do - - ci = 0 - do i=1,size_tbc - if(ltbc(i)) then - ci = ci+1 - tbc(ci) = i - end if - end do -end subroutine - subroutine get_comb(stato, dets, ct) implicit none