Documentation for module pao_main

Main module for the PAO method

source: pao_main.F
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public Subroutines/Functions:

SUBROUTINE
pao_init (qs_env, ls_scf_env)
Initialize the PAO environment
Finish a PAO optimization run.
Start a PAO optimization run.
Calculate PAO forces and store density matrix for future ASPC extrapolations
Called after the SCF optimization, updates the PAO basis.

SUBROUTINEpao_init(qs_env, ls_scf_env)

Initialize the PAO environment

Arguments:
POINTER
:: qs_env ...
TARGET
:: ls_scf_env ...

SUBROUTINEpao_optimization_end(ls_scf_env)

Finish a PAO optimization run.

Arguments:
TARGET
:: ls_scf_env ...

SUBROUTINEpao_optimization_start(qs_env, ls_scf_env)

Start a PAO optimization run.

Arguments:
POINTER
:: qs_env ...
TARGET
:: ls_scf_env ...

SUBROUTINEpao_post_scf(qs_env, ls_scf_env, pao_is_done)

Calculate PAO forces and store density matrix for future ASPC extrapolations

Arguments:
POINTER
:: qs_env ...
TARGET
:: ls_scf_env ...
LOGICAL,
INTENT(in)
:: pao_is_done ...

SUBROUTINEpao_update(qs_env, ls_scf_env, pao_is_done)

Called after the SCF optimization, updates the PAO basis.

Arguments:
POINTER
:: qs_env ...
TARGET
:: ls_scf_env ...
LOGICAL,
INTENT(out)
:: pao_is_done ...