Methods for mixed CDFT calculations. More...

Functions/Subroutines
subroutine, public	mixed_cdft_init (force_env, calculate_forces)
	Initialize a mixed CDFT calculation.

subroutine, public	mixed_cdft_build_weight (force_env, calculate_forces, iforce_eval)
	Driver routine to handle the build of CDFT weight/gradient in parallel and serial modes.

subroutine, public	mixed_cdft_calculate_coupling (force_env)
	Driver routine to calculate the electronic coupling(s) between CDFT states.

Detailed Description

Methods for mixed CDFT calculations.

Function/Subroutine Documentation

subroutine, public mixed_cdft_methods::mixed_cdft_init	(	type(force_env_type), pointer	force_env,
		logical, intent(in)	calculate_forces
	)

Initialize a mixed CDFT calculation.

Parameters

force_env	the force_env that holds the CDFT states
calculate_forces	determines if forces should be calculated

Definition at line 138 of file mixed_cdft_methods.F.

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subroutine, public mixed_cdft_methods::mixed_cdft_build_weight	(	type(force_env_type), pointer	force_env,
		logical, intent(in)	calculate_forces,
		integer, intent(in), optional	iforce_eval
	)

Driver routine to handle the build of CDFT weight/gradient in parallel and serial modes.

Parameters

force_env	the force_env that holds the CDFT states
calculate_forces	if forces should be calculated
iforce_eval	index of the currently active CDFT state (serial mode only)

Definition at line 398 of file mixed_cdft_methods.F.

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subroutine, public mixed_cdft_methods::mixed_cdft_calculate_coupling ( type(force_env_type), pointer force_env )

Driver routine to calculate the electronic coupling(s) between CDFT states.

Parameters

force_env the force_env that holds the CDFT states

Definition at line 1108 of file mixed_cdft_methods.F.

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