Documentation for module qs_scf_initialization

Utility routines for qs_scf

source: qs_scf_initialization.F
Loading...

public Subroutines/Functions:

initializes input parameters if needed or restores values from previous runs to fill scf_env with the values required for scf
initializes input parameters if needed for non-scf calclulations using diagonalization

SUBROUTINEqs_scf_env_initialize(qs_env, scf_env, scf_control, scf_section)

initializes input parameters if needed or restores values from previous runs to fill scf_env with the values required for scf

Arguments:
POINTER
:: qs_env the qs_environment where to perform the scf procedure
POINTER
:: scf_env ...
OPTIONAL, POINTER
:: scf_control ...
OPTIONAL, POINTER
:: scf_section ...

SUBROUTINEqs_scf_env_init_basic(qs_env, scf_env)

initializes input parameters if needed for non-scf calclulations using diagonalization

Arguments:
POINTER
:: qs_env the qs_environment where to perform the scf procedure
POINTER
:: scf_env ...