Documentation for module qs_linres_issc_utils

Chemical shift calculation by dfpt Initialization of the issc_env, creation of the special neighbor lists Perturbation Hamiltonians by application of the p and rxp oprtators to psi0 Write output Deallocate everything

source: qs_linres_issc_utils.F
Loading...

public Subroutines/Functions:

Deallocate the issc environment
Initialize the issc environment
...
SUBROUTINE
issc_print (issc_env, qs_env)
...
Initialize the issc environment

SUBROUTINEissc_env_cleanup(issc_env)

Deallocate the issc environment

Arguments:
:: issc_env ...

SUBROUTINEissc_env_init(issc_env, qs_env)

Initialize the issc environment

Arguments:
:: issc_env ...
POINTER
:: qs_env ...

SUBROUTINEissc_issc(issc_env, qs_env, iatom)

...

Arguments:
:: issc_env ...
POINTER
:: qs_env ...
INTEGER,
INTENT(in)
:: iatom ...

SUBROUTINEissc_print(issc_env, qs_env)

...

Arguments:
:: issc_env ...
POINTER
:: qs_env ...

SUBROUTINEissc_response(issc_env, p_env, qs_env)

Initialize the issc environment

Arguments:
:: issc_env ...
POINTER
:: p_env ...
POINTER
:: qs_env ...