Merge pull request #44 from stfc/update-default-exchange-in-feff-configs

Set default exchange to "0 0 0" instead of just 0

Author: jkshenton

larch_cli_wrapper/feff_configs/nscf.yaml

@@ -10,7 +10,7 @@ radius: 4.0
 control: "1 1 1 1 1 1"
 print: "1 0 0 0 0 3"
 s02: 1.0              # Amplitude reduction factor
-exchange: 0           # Exchange correlation
+exchange: "0 0 0"           # Exchange model (Hedin–Lundqvist)
 exafs: 20
 scf: null
 

larch_cli_wrapper/feff_configs/publication.yaml

@@ -9,7 +9,7 @@ control: "1 1 1 1 1 1"
 print: "1 0 0 0 0 3"
 s02: 1.0              # Amplitude reduction factor
 scf: "4.5 0 30 .2 1" # Self-consistent field (defaults are generally robust)
-exchange: 0           # Exchange correlation model (Hedin–Lundqvist)
+exchange: "0 0 0"           # Exchange model (Hedin–Lundqvist)
 exafs: 20
 
 # Fourier Transform parameters (tighter / more extended range)

larch_cli_wrapper/feff_configs/quick.yaml

@@ -8,7 +8,7 @@ control: "1 1 1 1 1 1"
 print: "1 0 0 0 0 3"
 s02: 1.0              # Amplitude reduction factor
 scf: "4.5 0 30 .2 1" # Self-consistent field
-exchange: 0           # Exchange correlation
+exchange: "0 0 0"           # Exchange model (Hedin–Lundqvist)
 exafs: 20
 
 # Fourier Transform parameters