Insert `@ECinit` to example

[ohno]

It's a great package, so I tried it out.
https://colab.research.google.com/drive/1bk3kaUvdz7sIryEut1aHmNJq_LmpnUbC?usp=sharing

The example didn't work properly when I changed the molecular structure. It seems that @ECinit is required. In which line should I insert @ECinit?

ElemCo.jl/docs/src/index.md

Lines 93 to 98 in ba9ee83

	# Compute DF-HF
	@dfhf
	# Calculate MO integrals (optional)
	@dfints
	# Run CCSD(T) calculation
	@cc ccsd(t)

[dnkats]

At the moment the program doesn't recognize a change in geometry or basis. Therefore if the geometry/basis is changed, one has to call @ECinit. We are working on a way to do it automatically (and also doing a proper restart), hopefully it will be in the next version in the near future.
If you want to make changes to the geometry now without calling @ECinit, you must ensure that macro calls to elemcoil are within a local scope, e.g., in a function body or in a let block:

using ElemCo
let
geometry="h2o.xyz"
basis="vdz"
@dfhf
@cc ccsd
end

let
geometry="h2.xyz"
basis="vdz"
@dfhf
@cc ccsd
end