From ce0a5f4e700b354b634395949baa1c8d3ab2745b Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 4 Jun 2019 11:16:20 +0200 Subject: [PATCH] Added selection factor --- src/cipsi/cipsi.irp.f | 3 +-- src/cipsi/stochastic_cipsi.irp.f | 2 +- src/determinants/EZFIO.cfg | 5 +++++ 3 files changed, 7 insertions(+), 3 deletions(-) diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f index ef3dd8ee..b07ab22f 100644 --- a/src/cipsi/cipsi.irp.f +++ b/src/cipsi/cipsi.irp.f @@ -103,9 +103,8 @@ subroutine run_cipsi if (qp_stop()) exit 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 = min(to_select, N_det_max-n_det_before) call ZMQ_selection(to_select, pt2, variance, norm) PROVIDE psi_coef diff --git a/src/cipsi/stochastic_cipsi.irp.f b/src/cipsi/stochastic_cipsi.irp.f index a598f080..98e842e5 100644 --- a/src/cipsi/stochastic_cipsi.irp.f +++ b/src/cipsi/stochastic_cipsi.irp.f @@ -70,7 +70,7 @@ subroutine run_stochastic_cipsi 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) pt2 = 0.d0 diff --git a/src/determinants/EZFIO.cfg b/src/determinants/EZFIO.cfg index b8fc7406..fdda9be2 100644 --- a/src/determinants/EZFIO.cfg +++ b/src/determinants/EZFIO.cfg @@ -89,6 +89,11 @@ doc: Weight of the states in state-average calculations. interface: ezfio 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] type: Threshold