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Added 1/c0^2 weight in selection

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This commit is contained in:
Anthony Scemama 2018-07-03 15:30:26 +02:00
parent 764dced552
commit e68bd1f98a
3 changed files with 41 additions and 7 deletions
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6
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
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@ -366,6 +366,12 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
end if end if
end do pullLoop end do pullLoop
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
call sleep(1)
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
print *, irp_here, ': Error in sending abort signal (2)'
endif
endif
if(tooth == comb_teeth+1) then if(tooth == comb_teeth+1) then
pt2(pt2_stoch_istate) = sum(pt2_detail(pt2_stoch_istate,:)) pt2(pt2_stoch_istate) = sum(pt2_detail(pt2_stoch_istate,:))

8
src/Determinants/EZFIO.cfg
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@ -40,11 +40,11 @@ doc: Force the wave function to be an eigenfunction of S^2
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: True default: True
[use_l3_weight] [used_weight]
type: logical type: integer
doc: If true, set the state-averaged weight to 1/(Norm_L3(Psi)) doc: 0: 1/(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: False default: 0
[threshold_generators] [threshold_generators]

34
src/Determinants/density_matrix.irp.f
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@ -365,7 +365,7 @@ end
BEGIN_PROVIDER [ double precision, l3_weight, (N_states) ] BEGIN_PROVIDER [ double precision, l3_weight, (N_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Weight of the states in the selection : 1/(sum_i c_i^4) ! Weight of the states in the selection : 1/(sum_i |c_i|^3)
END_DOC END_DOC
integer :: i,k integer :: i,k
double precision :: c double precision :: c
@ -388,6 +388,30 @@ BEGIN_PROVIDER [ double precision, l3_weight, (N_states) ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, c0_weight, (N_states) ]
implicit none
BEGIN_DOC
! Weight of the states in the selection : 1/c_0^2
END_DOC
integer :: i,k
double precision :: c
do i=1,N_states
c0_weight(i) = 1.d-31
c = maxval(psi_coef(:,i) * psi_coef(:,i))
c0_weight(i) = 1.d0/c
c0_weight(i) = min(c0_weight(i), 100.d0)
enddo
if (mpi_master) then
print *, ''
print *, 'c0 weights'
print *, '----------'
print *, ''
print *, c0_weight(1:N_states)
print *, ''
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ] BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
implicit none implicit none
@ -397,8 +421,12 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
logical :: exists logical :: exists
state_average_weight(:) = 1.d0 state_average_weight(:) = 1.d0
if (use_l3_weight) then if (used_weight == 0) then
state_average_weight(:) = l3_weight(:) state_average_weight(:) = c0_weight(:)
else if (used_weight == 1) then
state_average_weight(:) = 1./N_states
else if (used_weight == 3) then
state_average_weight(:) = l3_weight
else else
call ezfio_has_determinants_state_average_weight(exists) call ezfio_has_determinants_state_average_weight(exists)
if (exists) then if (exists) then