{#
software = "adf"
jobtype = "eda"
requires = ["basis_set", "functional", "method_class", "charge", "Molecule", "split_index"]
description = "Energy decomposition analysis (NOTE: requires split_molecule — not yet implemented)"
#}
AMS_JOBNAME=eda $AMSBIN/ams <<eor

Task SinglePoint

Engine adf
	title {{ name }}

	ETSNOCV
		RHOKmin 1e-3
		EKmin 0.5
		ENOCV 0.01
	end

	print ETSLOWDIN

	eprint
		sfo eig ovl
	end

	Relativity
		Formalism ZORA
		Level scalar
	end

	Basis
		type {{ basis_set }}
		CORE none
	end

	Symmetry NoSYM

	XC
		Dispersion Grimme3 BJDAMP
		{{ method_class }} {{ functional }}
	end

	Beckegrid
		quality verygood
	end

	fragments
		frag1 {{ get_env(name="PWD") }}/frag1.results/adf.rkf
		frag2 {{ get_env(name="PWD") }}/frag2.results/adf.rkf
	end
EndEngine
{% set molecules = split_molecule(molecule=Molecule, index=split_index) -%}

System
	atoms
{% for atom in molecules.0.atoms -%}
  {{ atom }} adf.f=frag1
{% endfor -%}
{% for atom in molecules.1.atoms -%}
  {{ atom }} adf.f=frag2
{% endfor -%}
	end
		Charge {{ charge }}
	end

eor
