dimer_types.F File Reference

#include "../base/base_uses.f90"

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Data Types
type	dimer_types::dimer_env_type
	Defines the environment for a Dimer Method calculation. More...

Modules
module	dimer_types
	Contains types used for a Dimer Method calculations.

Functions/Subroutines
subroutine, public	dimer_types::dimer_env_create (dimer_env, subsys, globenv, dimer_section)
	...
subroutine, public	dimer_types::dimer_env_retain (dimer_env)
	...
subroutine, public	dimer_types::dimer_env_release (dimer_env)
	...
subroutine, public	dimer_types::dimer_fixed_atom_control (vec, subsys)
	Set parts of a given array vec to zero according to fixed atom constraints. When atoms are (partially) fixed then the relevant components of nvec should be set to zero. Furthermore, the relevant components of the gradient in CG should also be set to zero.