Utility routines for qs_scf
source: qs_scf_initialization.Finitializes input parameters if needed or restores values from previous runs to fill scf_env with the values required for scf
TYPE(qs_environment_type), |
POINTER |
:: | qs_env | the qs_environment where to perform the scf procedure | |
TYPE(qs_scf_env_type), |
POINTER |
:: | scf_env | ... | |
TYPE(scf_control_type), |
OPTIONAL, POINTER |
:: | scf_control | ... | |
TYPE(section_vals_type), |
OPTIONAL, POINTER |
:: | scf_section | ... |
initializes input parameters if needed for non-scf calclulations using diagonalization
TYPE(qs_environment_type), |
POINTER |
:: | qs_env | the qs_environment where to perform the scf procedure | |
TYPE(qs_scf_env_type), |
POINTER |
:: | scf_env | ... |