(git:58e3e09)
mixed_cdft_methods.F File Reference

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Modules

module  mixed_cdft_methods
 Methods for mixed CDFT calculations.
 

Functions/Subroutines

subroutine, public mixed_cdft_methods::mixed_cdft_init (force_env, calculate_forces)
 Initialize a mixed CDFT calculation. More...
 
subroutine, public mixed_cdft_methods::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. More...
 
subroutine, public mixed_cdft_methods::mixed_cdft_calculate_coupling (force_env)
 Driver routine to calculate the electronic coupling(s) between CDFT states. More...