hard-coded fragmentation of first generators

plugins/Full_CI_ZMQ/fci_zmq.irp.f

@@ -87,7 +87,7 @@ program fci_zmq
     threshold_selectors = 1.d0
     threshold_generators = 1d0 ! 0.9999d0
     E_CI_before(1:N_states) = CI_energy(1:N_states)
-    !call ZMQ_selection(0, pt2) pour non-stochastic
+    !call ZMQ_selection(0, pt2)! pour non-stochastic
     call ZMQ_pt2(pt2)
     print *,  'Final step'
     print *,  'N_det    = ', N_det
@@ -121,7 +121,7 @@ subroutine ZMQ_pt2(pt2)
   double precision, allocatable :: pt2_detail(:,:), comb(:)
   logical, allocatable :: computed(:)
   integer, allocatable :: tbc(:)
-  integer :: i, Ncomb, generator_per_task, i_generator_end
+  integer :: i, j, Ncomb, generator_per_task, i_generator_end
   integer, external :: pt2_find
   
   double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
@@ -131,7 +131,7 @@ subroutine ZMQ_pt2(pt2)
   allocate(pt2_detail(N_states, N_det_generators), comb(100000), computed(N_det_generators), tbc(0:N_det_generators))
   provide nproc
 
-  call random_seed()
+  !call random_seed()
   
   computed = .false.
   tbc(0) = first_det_of_comb - 1
@@ -163,9 +163,19 @@ subroutine ZMQ_pt2(pt2)
   do i=tbc(0),1,-1 ! generator_per_task
     i_generator_end = min(i+generator_per_task-1, tbc(0))
     !print *, "TASK", (i_generator_end-i+1), tbc(i:i_generator_end)
-    write(task,*) (i_generator_end-i+1), tbc(i:i_generator_end)
-    call add_task_to_taskserver(zmq_to_qp_run_socket,task)
+    if(i > 10) then
+      integer :: zero
+      zero = 0
+      write(task,*) (i_generator_end-i+1), zero, tbc(i:i_generator_end)
+      call add_task_to_taskserver(zmq_to_qp_run_socket,task)
+    else
+      do j=1,8
+        write(task,*) (i_generator_end-i+1), j, tbc(i:i_generator_end)
+        call add_task_to_taskserver(zmq_to_qp_run_socket,task)
+      end do
+    end if
   end do
+
   print *, "tasked" 
   !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2)  PRIVATE(i) NUM_THREADS(nproc+1)
     i = omp_get_thread_num()
@@ -180,7 +190,6 @@ subroutine ZMQ_pt2(pt2)
   call do_carlo(tbc, Ncomb, comb, pt2_detail, sumabove, sum2above, Nabove)
   !END LOOP?
   integer :: tooth
-  !-8.091550677158776E-003
   call get_first_tooth(computed, tooth)
   !print *, "TOOTH ", tooth 
   
@@ -199,9 +208,7 @@ subroutine ZMQ_pt2(pt2)
   if(Nabove(tooth) >= 30) then
     E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
     prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - cweight(first_det_of_teeth(tooth)-1))
-    !print *, "preprop ", prop, weight(first_det_of_teeth(tooth))
     prop = prop / weight(first_det_of_teeth(tooth))
-    !print *, "prop", prop
     E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop
     avg = E0 + (sumabove(tooth) / Nabove(tooth))
     eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
@@ -230,7 +237,6 @@ subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, sumabove, sum2above, Nabove)
     myVal = 0d0
     myVal2 = 0d0
     do j=comb_teeth,1,-1
-      !if(pt2_detail(1, dets(j)) == -1d0) print *, "uncalculatedidified", dets(j), pt2_detail(1, dets(j)-1:dets(j)+1)
       myVal += pt2_detail(1, dets(j)) / weight(dets(j)) * comb_step
       sumabove(j) += myVal
       sum2above(j) += myVal**2
@@ -487,7 +493,7 @@ subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc)
     comb(i) = comb(i) * comb_step
     call add_comb(comb(i), computed, tbc, myWorkload)
     Ncomb = i
-    if(myWorkload > maxWorkload .and. i >= 30) exit
+    if(myWorkload > maxWorkload .and. i >= 50) exit
   end do
   call reorder_tbc(tbc)
 end subroutine

plugins/Full_CI_ZMQ/run_selection_slave.irp.f

@@ -53,7 +53,7 @@ subroutine run_selection_slave(thread,iproc,energy)
       !print *, "psi_selectors_coef ", psi_selectors_coef(N_det_selectors-5:N_det_selectors, 1)
       !call debug_det(psi_selectors(1,1,N_det_selectors), N_int)
       do i_generator=i_generator_start,i_generator_max,step
-        call select_connected(i_generator,energy,pt2,buf)
+        call select_connected(i_generator,energy,pt2,buf,0)
       enddo
     endif
 

plugins/Full_CI_ZMQ/selection.irp.f

@@ -55,11 +55,11 @@ subroutine get_mask_phase(det, phasemask)
 end subroutine
 
 
-subroutine select_connected(i_generator,E0,pt2,b)
+subroutine select_connected(i_generator,E0,pt2,b,subset)
   use bitmasks
   use selection_types
   implicit none
-  integer, intent(in)            :: i_generator
+  integer, intent(in)            :: i_generator, subset
   type(selection_buffer), intent(inout) :: b
   double precision, intent(inout)  :: pt2(N_states)
   integer :: k,l
@@ -78,7 +78,7 @@ subroutine select_connected(i_generator,E0,pt2,b)
       particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
 
     enddo
-    call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
+    call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b,subset)
   enddo
 end subroutine
 

plugins/Full_CI_ZMQ/selection_double.irp.f

@@ -1,10 +1,10 @@
  
-subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf)
+subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset)
   use bitmasks
   use selection_types
   implicit none
   
-  integer, intent(in)            :: i_generator
+  integer, intent(in)            :: i_generator, subset
   integer(bit_kind), intent(in)  :: hole_mask(N_int,2), particle_mask(N_int,2)
   double precision, intent(in)   :: fock_diag_tmp(mo_tot_num)
   double precision, intent(in)   :: E0(N_states)
@@ -21,7 +21,9 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
   integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
   
   logical :: monoAdo, monoBdo;
-  
+  integer :: maskInd
+  maskInd = -1
+
   monoAdo = .true.
   monoBdo = .true.
   
@@ -73,6 +75,19 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
         
   do s1=1,2
     do i1=N_holes(s1),1,-1   ! Generate low excitations first
+      !if(subset /= 0 .and. mod(maskInd, 10) /= (subset-1)) then
+      !  maskInd += 1
+      !  cycle
+      !end if
+      maskInd += 1
+
+
+
+
+      if(subset == 0 .or. mod(maskInd, 8) == (subset-1)) then
+      
+      
+      
       h1 = hole_list(i1,s1)
       call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
       
@@ -121,8 +136,14 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
         end if
       end do
       
-      
-      
+
+
+
+
+      end if
+
+
+
       do s2=s1,2
         sp = s1
         
@@ -132,41 +153,39 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
         if(s1 == s2) ib = i1+1
         monoAdo = .true.
         do i2=N_holes(s2),ib,-1   ! Generate low excitations first
-          
-          h2 = hole_list(i2,s2)
-          call apply_hole(pmask, s2,h2, mask, ok, N_int)
-          
           logical                        :: banned(mo_tot_num, mo_tot_num,2)
           logical                        :: bannedOrb(mo_tot_num, 2)
           
-          banned = .false.
-          
-          call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
-          
-          if(fullMatch) cycle
-          
-          bannedOrb(1:mo_tot_num, 1:2) = .true.
-          do s3=1,2
-            do i=1,N_particles(s3)
-              bannedOrb(particle_list(i,s3), s3) = .false.
+          if(subset == 0 .or. mod(maskInd, 8) == (subset-1)) then
+            h2 = hole_list(i2,s2)
+            call apply_hole(pmask, s2,h2, mask, ok, N_int)
+            banned = .false.
+            bannedOrb(1:mo_tot_num, 1:2) = .true.
+            do s3=1,2
+              do i=1,N_particles(s3)
+                bannedOrb(particle_list(i,s3), s3) = .false.
+              enddo
             enddo
-          enddo
           
-          if(s1 /= s2) then
-            if(monoBdo) then
-              bannedOrb(h1,s1) = .false.
-            end if
-            if(monoAdo) then
-              bannedOrb(h2,s2) = .false.
-              monoAdo = .false.
+            if(s1 /= s2) then
+              if(monoBdo) then
+                bannedOrb(h1,s1) = .false.
+              end if
+              if(monoAdo) then
+                bannedOrb(h2,s2) = .false.
+                monoAdo = .false.
+              end if
             end if
+         
+          
+            call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
+            if(fullMatch) cycle
+          
+            mat = 0d0
+            call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
+
+            call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
           end if
-          
-          
-          mat = 0d0
-          call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
-          call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
-          
         enddo
         if(s1 /= s2) monoBdo = .false.
       enddo