Documentation for 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.

source: mscfg_methods.F
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public Subroutines/Functions:

FUNCTION
LOGICAL
do_mol_loop (force_env)
Is the loop over molecules requested?
Prepare data for calculations on isolated molecules.

FUNCTIONdo_mol_loop(force_env)

Is the loop over molecules requested?

Return Value ::
LOGICAL
Arguments:
POINTER
:: force_env ...

SUBROUTINEloop_over_molecules(globenv, force_env)

Prepare data for calculations on isolated molecules.

Arguments:
POINTER
:: globenv ...
POINTER
:: force_env ...