LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-01-07 02:43:01 +01:00
Code Releases Activity

ezfio madelung const

Browse Source
This commit is contained in:
Kevin Gasperich 2023-09-15 15:54:15 -05:00
parent 91a040fa81
commit a25c4f040a
1 changed files with 6 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/nuclei/EZFIO.cfg
View File

@ -32,6 +32,12 @@ doc: Nuclear repulsion (Computed automaticaly or Read in the |EZFIO|)
type:double precision type:double precision
interface: ezfio interface: ezfio
[madelung_constant]
doc: Madelung constant
type: double precision
interface: ezfio,provider,ocaml
default: 0
[is_complex] [is_complex]
type: logical type: logical
doc: If true, the calculation uses periodic boundary conditions doc: If true, the calculation uses periodic boundary conditions