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Merge pull request #71 from QuantumPackage/bugfix

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Fixed selection weight on slaves
This commit is contained in:
Anthony Scemama 2019-11-19 20:54:03 +01:00 committed by GitHub
commit 98857368ee
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5 changed files with 21 additions and 13 deletions
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7
configure vendored
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@ -3,9 +3,6 @@
# Quantum Package configuration script # Quantum Package configuration script
# #
unset CC
unset CXX
TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1 TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
eval set -- "$TEMP" eval set -- "$TEMP"
@ -14,6 +11,10 @@ echo "QP_ROOT="$QP_ROOT
unset CC unset CC
unset CCXX unset CCXX
# Force GCC instead of ICC for dependencies
export CC=gcc
# When updating version, update also etc files # When updating version, update also etc files
BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz" BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"

11
src/cipsi/pt2_stoch_routines.irp.f
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@ -77,6 +77,7 @@ logical function testTeethBuilding(minF, N)
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i) tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
enddo enddo
tilde_cW(:) = tilde_cW(:) + 1.d0 tilde_cW(:) = tilde_cW(:) + 1.d0
deallocate(tilde_w)
n0 = 0 n0 = 0
testTeethBuilding = .false. testTeethBuilding = .false.
@ -89,19 +90,19 @@ logical function testTeethBuilding(minF, N)
r = tilde_cW(n0 + minF) r = tilde_cW(n0 + minF)
Wt = (1d0 - u0) * f Wt = (1d0 - u0) * f
if (dabs(Wt) <= 1.d-3) then if (dabs(Wt) <= 1.d-3) then
return exit
endif endif
if(Wt >= r - u0) then if(Wt >= r - u0) then
testTeethBuilding = .true. testTeethBuilding = .true.
return exit
end if end if
n0 += 1 n0 += 1
! if(N_det_generators - n0 < minF * N) then
if(n0 > minFN) then if(n0 > minFN) then
return exit
end if end if
end do end do
stop "exited testTeethBuilding" deallocate(tilde_cW)
end function end function

1
src/cipsi/selection.irp.f
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@ -346,6 +346,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
call isort(indices,iorder,nmax) call isort(indices,iorder,nmax)
deallocate(iorder) deallocate(iorder)
! Start with 32 elements. Size will double along with the filtering.
allocate(preinteresting(0:32), prefullinteresting(0:32), & allocate(preinteresting(0:32), prefullinteresting(0:32), &
interesting(0:32), fullinteresting(0:32)) interesting(0:32), fullinteresting(0:32))
preinteresting(:) = 0 preinteresting(:) = 0

7
src/cipsi/slave_cipsi.irp.f
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@ -117,8 +117,12 @@ subroutine run_slave_main
call mpi_print('zmq_get_dvector state_average_weight') call mpi_print('zmq_get_dvector state_average_weight')
IRP_ENDIF IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle 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) 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 if (mpi_master) then
print *, 'N_det', N_det print *, 'N_det', N_det
@ -127,6 +131,7 @@ subroutine run_slave_main
print *, 'pt2_e0_denominator', pt2_e0_denominator print *, 'pt2_e0_denominator', pt2_e0_denominator
print *, 'pt2_stoch_istate', pt2_stoch_istate print *, 'pt2_stoch_istate', pt2_stoch_istate
print *, 'state_average_weight', state_average_weight print *, 'state_average_weight', state_average_weight
print *, 'selection_weight', selection_weight
endif endif
call wall_time(t1) call wall_time(t1)
call write_double(6,(t1-t0),'Broadcast time') call write_double(6,(t1-t0),'Broadcast time')

4
src/fci/40.fci.bats
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@ -71,7 +71,7 @@ function run_stoch() {
@test "HBO" { # 13.3144s @test "HBO" { # 13.3144s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file hbo.ezfio qp set_file hbo.ezfio
run -100.213733051634 1.e-4 100000 run -100.212721540746 1.e-3 100000
} }
@test "H2O" { # 11.3727s @test "H2O" { # 11.3727s
@ -89,7 +89,7 @@ function run_stoch() {
@test "SO" { # 13.4952s @test "SO" { # 13.4952s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file so.ezfio qp set_file so.ezfio
run -26.011918121362 3.e-4 100000 run -26.0060656855457 1.e-3 100000
} }
@test "H2S" { # 13.6745s @test "H2S" { # 13.6745s