LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Code Issues Releases Wiki Activity

Moved threshold_perturbation_pt2

Browse Source
This commit is contained in:
Anthony Scemama 2016-11-10 14:24:54 +01:00
parent 5c56e066fc
commit b49fd6280d
3 changed files with 13 additions and 13 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

12
plugins/Full_CI/EZFIO.cfg
View File

@ -8,15 +8,3 @@ type: double precision
doc: Calculated FCI energy + PT2
interface: ezfio
[threshold_generators_pt2]
type: Threshold
doc: Thresholds on generators (fraction of the norm) for final PT2 calculation
interface: ezfio,provider,ocaml
default: 0.999
[threshold_selectors_pt2]
type: Threshold
doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
interface: ezfio,provider,ocaml
default: 1.

2
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -907,7 +907,7 @@ END_PROVIDER
! Avoid numerical instabilities
f = min(f,2.d0)
f = max(f,-2.d0)
f = 1.d0
! f = 1.d0
norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
rho_mrcc(i,s) = f

12
plugins/Perturbation/EZFIO.cfg
View File

@ -18,3 +18,15 @@ doc: The selection process stops when the energy ratio variational/(variational+
interface: ezfio,provider,ocaml
default: 0.75
[threshold_generators_pt2]
type: Threshold
doc: Thresholds on generators (fraction of the norm) for final PT2 calculation
interface: ezfio,provider,ocaml
default: 0.999
[threshold_selectors_pt2]
type: Threshold
doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
interface: ezfio,provider,ocaml
default: 1.