mixed_cdft_methods Module Reference

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.

History

Separated CDFT routines from mixed_environment_utils

Author

Nico Holmberg [01.2017]

Function/Subroutine Documentation

mixed_cdft_init()

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

History

01.2016 created [Nico Holmberg]

Definition at line 138 of file mixed_cdft_methods.F.

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mixed_cdft_build_weight()

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)

History

01.2017 created [Nico Holmberg]

Definition at line 398 of file mixed_cdft_methods.F.

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mixed_cdft_calculate_coupling()

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

History

02.15 created [Nico Holmberg]

Definition at line 1108 of file mixed_cdft_methods.F.

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