LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-07 05:53:37 +01:00
Code Releases Activity

Added variance_max

Browse Source
This commit is contained in:
Anthony Scemama 2019-02-11 10:44:52 +01:00
parent d82042182a
commit 407ab27ff2
2 changed files with 7 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
src/cipsi/stochastic_cipsi.irp.f
View File

@ -64,6 +64,7 @@ subroutine run_stochastic_cipsi
do while ( &
(N_det < N_det_max) .and. &
(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
(maxval(abs(variance(1:N_states))) > variance_max) .and. &
(correlation_energy_ratio <= correlation_energy_ratio_max) &
)
write(*,'(A)') '--------------------------------------------------------------------------------'

6
src/perturbation/EZFIO.cfg
View File

@ -10,6 +10,12 @@ doc: The selection process stops when the largest |PT2| (for all the state) is l
interface: ezfio,provider,ocaml
default: 0.0001
[variance_max]
type: Positive_float
doc: The selection process stops when the largest variance (for all the state) is lower than `variance_max` in absolute value
interface: ezfio,provider,ocaml
default: 0.0
[pt2_relative_error]
type: Normalized_float
doc: Stop stochastic |PT2| when the relative error is smaller than `pT2_relative_error`