Merge pull request #71 from QuantumPackage/bugfix

Fixed selection weight on slaves

configure

@@ -3,9 +3,6 @@
 # Quantum Package configuration script
 #
 
-unset CC
-unset CXX
-
 TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
 eval set -- "$TEMP"
 
@@ -14,6 +11,10 @@ echo "QP_ROOT="$QP_ROOT
 unset CC
 unset CCXX
 
+# Force GCC instead of ICC for dependencies
+export CC=gcc
+
+
 # When updating version, update also etc files
 
 BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"

src/cipsi/pt2_stoch_routines.irp.f

@@ -77,6 +77,7 @@ logical function testTeethBuilding(minF, N)
     tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
   enddo
   tilde_cW(:) = tilde_cW(:) + 1.d0
+  deallocate(tilde_w)
 
   n0 = 0
   testTeethBuilding = .false.
@@ -89,19 +90,19 @@ logical function testTeethBuilding(minF, N)
     r = tilde_cW(n0 + minF)
     Wt = (1d0 - u0) * f 
     if (dabs(Wt) <= 1.d-3) then
-      return
+      exit
     endif
     if(Wt >= r - u0) then
        testTeethBuilding = .true.
-       return
+       exit
     end if
     n0 += 1
-!    if(N_det_generators - n0 < minF * N) then
     if(n0 > minFN) then
-      return
+      exit
     end if
   end do
-  stop "exited testTeethBuilding"
+  deallocate(tilde_cW)
+
 end function
 
 
@@ -768,7 +769,7 @@ END_PROVIDER
        tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
      enddo
      tilde_cW(:) = tilde_cW(:) + 1.d0
-     
+
      pt2_n_0(1) = 0
      do
      pt2_u_0 = tilde_cW(pt2_n_0(1))

src/cipsi/selection.irp.f

@@ -346,6 +346,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
   call isort(indices,iorder,nmax)
   deallocate(iorder)
   
+  ! Start with 32 elements. Size will double along with the filtering.
   allocate(preinteresting(0:32), prefullinteresting(0:32),     &
       interesting(0:32), fullinteresting(0:32))
   preinteresting(:) = 0
@@ -477,7 +478,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
                 if (nt > 4) exit
               endif
             end do
-            case default
+          case default
             mobMask(1:N_int,1) = iand(negMask(1:N_int,1), psi_det_sorted(1:N_int,1,preinteresting(ii)))
             mobMask(1:N_int,2) = iand(negMask(1:N_int,2), psi_det_sorted(1:N_int,2,preinteresting(ii)))
             nt = 0

src/cipsi/slave_cipsi.irp.f

@@ -117,8 +117,12 @@ subroutine run_slave_main
         call mpi_print('zmq_get_dvector state_average_weight')
       IRP_ENDIF
       if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
+      IRP_IF MPI_DEBUG
+        call mpi_print('zmq_get_dvector selection_weight')
+      IRP_ENDIF
+      if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
       pt2_e0_denominator(1:N_states) = energy(1:N_states)
-      TOUCH pt2_e0_denominator state_average_weight threshold_generators
+      TOUCH pt2_e0_denominator state_average_weight threshold_generators selection_weight
 
       if (mpi_master) then
         print *,  'N_det', N_det
@@ -127,6 +131,7 @@ subroutine run_slave_main
         print *,  'pt2_e0_denominator', pt2_e0_denominator
         print *,  'pt2_stoch_istate', pt2_stoch_istate
         print *,  'state_average_weight', state_average_weight
+        print *,  'selection_weight', selection_weight
       endif
       call wall_time(t1)
       call write_double(6,(t1-t0),'Broadcast time')

src/fci/40.fci.bats

@@ -71,7 +71,7 @@ function run_stoch() {
 @test "HBO" { # 13.3144s
   [[ -n $TRAVIS ]] && skip
   qp set_file hbo.ezfio
-  run -100.213733051634 1.e-4  100000
+  run -100.212721540746 1.e-3  100000
 }
 
 @test "H2O" { # 11.3727s
@@ -89,7 +89,7 @@ function run_stoch() {
 @test "SO" { # 13.4952s
   [[ -n $TRAVIS ]] && skip
   qp set_file so.ezfio
-  run -26.011918121362  3.e-4  100000
+  run -26.0060656855457 1.e-3  100000
 }
 
 @test "H2S" { # 13.6745s