mscfg_methods.F File Reference

#include "./base/base_uses.f90"

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Modules
module	mscfg_methods
	Subroutines to perform calculations on molecules from a bigger system. Useful to generate a high-quality MO guess for systems of many molecules with complex electronic structure, to bootstrap ALMO simulations, etc.

Functions/Subroutines
subroutine, public	mscfg_methods::loop_over_molecules (globenv, force_env)
	Prepare data for calculations on isolated molecules.
logical function, public	mscfg_methods::do_mol_loop (force_env)
	Is the loop over molecules requested?