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Added selection factor

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This commit is contained in:
Anthony Scemama 2019-06-04 11:16:20 +02:00
parent e53e7585f9
commit ce0a5f4e70
3 changed files with 7 additions and 3 deletions
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3
src/cipsi/cipsi.irp.f
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@ -103,9 +103,8 @@ subroutine run_cipsi
if (qp_stop()) exit if (qp_stop()) exit
n_det_before = N_det n_det_before = N_det
to_select = N_det to_select = N_det*int(sqrt(dble(N_states)))*selection_factor
to_select = max(N_states_diag, to_select) to_select = max(N_states_diag, to_select)
! to_select = min(to_select, N_det_max-n_det_before)
call ZMQ_selection(to_select, pt2, variance, norm) call ZMQ_selection(to_select, pt2, variance, norm)
PROVIDE psi_coef PROVIDE psi_coef

2
src/cipsi/stochastic_cipsi.irp.f
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@ -70,7 +70,7 @@ subroutine run_stochastic_cipsi
write(*,'(A)') '--------------------------------------------------------------------------------' write(*,'(A)') '--------------------------------------------------------------------------------'
to_select = N_det*int(sqrt(dble(N_states))) to_select = N_det*int(sqrt(dble(N_states)))*selection_factor
to_select = max(N_states_diag, to_select) to_select = max(N_states_diag, to_select)
pt2 = 0.d0 pt2 = 0.d0

5
src/determinants/EZFIO.cfg
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@ -89,6 +89,11 @@ doc: Weight of the states in state-average calculations.
interface: ezfio interface: ezfio
size: (determinants.n_states) size: (determinants.n_states)
[selection_factor]
type: double precision
doc: f such that the number of determinants to add is f * N_det * sqrt(N_states)
interface: ezfio,provider,ocaml
default: 1.
[thresh_sym] [thresh_sym]
type: Threshold type: Threshold