LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

Added selection factor

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
src/cipsi/cipsi.irp.f
View File

@ -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

2
src/cipsi/stochastic_cipsi.irp.f
View File

@ -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

5
src/determinants/EZFIO.cfg
View File

@ -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