mscfg_methods Module Reference

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. More...

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

Detailed Description

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.

History

10.2014 Rustam Z Khaliullin 09.2018 ALMO smearing support and ALMO diag+molecular_guess patch [Ruben Staub]

Author

Rustam Z Khaliullin

Function/Subroutine Documentation

loop_over_molecules()

subroutine, public mscfg_methods::loop_over_molecules	(	type(global_environment_type), pointer	globenv,
		type(force_env_type), pointer	force_env
	)

Prepare data for calculations on isolated molecules.

Parameters

globenv	...
force_env	...

History

10.2014 created [Rustam Z Khaliullin]

Author

Rustam Z Khaliullin

Definition at line 80 of file mscfg_methods.F.

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do_mol_loop()

logical function, public mscfg_methods::do_mol_loop

(

type(force_env_type), pointer

force_env

)

Is the loop over molecules requested?

Parameters

force_env

...

Returns

...

History

10.2014 created [Rustam Z. Khaliullin]

Author

Rustam Z. Khaliullin

Definition at line 420 of file mscfg_methods.F.

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