(git:58e3e09)
pao_main.F File Reference

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Modules

module  pao_main
 Main module for the PAO method.
 

Functions/Subroutines

subroutine, public pao_main::pao_init (qs_env, ls_scf_env)
 Initialize the PAO environment. More...
 
subroutine, public pao_main::pao_optimization_start (qs_env, ls_scf_env)
 Start a PAO optimization run. More...
 
subroutine, public pao_main::pao_update (qs_env, ls_scf_env, pao_is_done)
 Called after the SCF optimization, updates the PAO basis. More...
 
subroutine, public pao_main::pao_post_scf (qs_env, ls_scf_env, pao_is_done)
 Calculate PAO forces and store density matrix for future ASPC extrapolations. More...
 
subroutine, public pao_main::pao_optimization_end (ls_scf_env)
 Finish a PAO optimization run. More...