diff --git a/Composable_templates.py b/Composable_templates.py index eba2c37e155783cf017b47006446fb2e65dc716d..d27e04f9754ce98972c09e1880659c1d4c37879a 100644 --- a/Composable_templates.py +++ b/Composable_templates.py @@ -93,7 +93,7 @@ rpa = $rpa state_analysis = true""") Tfde = Template("""$$fde -T_Func = $t_func +T_Func $t_func $xc_func expansion $expansion $method_a @@ -182,10 +182,10 @@ molecule_defaults = {"charge" : 0, } fde_defaults = {"expansion" : "ME", - "method_a" : "rhoB_method = HF", - "method_b" : "rhoA_method = HF", + "method_a" : "rhoB_method HF", + "method_b" : "rhoA_method HF", "t_func" : "TF", - "xc_func" : "x_func = Slater\nc_func = VWN5", + "xc_func" : "x_func Slater\nc_func VWN5", "debug" : "true", "print_level" : 3, "fde_extras" : "",