(git:c5411e0)
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Routines for the Quickstep SCF run. More...
Functions/Subroutines | |
subroutine, public | scf (qs_env, has_converged, total_scf_steps) |
perform an scf procedure in the given qs_env | |
subroutine, public | scf_env_do_scf (scf_env, scf_control, qs_env, converged, should_stop, total_scf_steps) |
perform an scf loop | |
subroutine, public | scf_env_cleanup (scf_env) |
perform cleanup operations (like releasing temporary storage) at the end of the scf | |
subroutine, public | cdft_scf (qs_env, should_stop) |
perform a CDFT scf procedure in the given qs_env | |
Routines for the Quickstep SCF run.
subroutine, public qs_scf::scf | ( | type(qs_environment_type), pointer | qs_env, |
logical, intent(out), optional | has_converged, | ||
integer, intent(out), optional | total_scf_steps | ||
) |
perform an scf procedure in the given qs_env
qs_env | the qs_environment where to perform the scf procedure |
has_converged | ... |
total_scf_steps | ... |
Definition at line 200 of file qs_scf.F.
subroutine, public qs_scf::scf_env_do_scf | ( | type(qs_scf_env_type), pointer | scf_env, |
type(scf_control_type), pointer | scf_control, | ||
type(qs_environment_type), pointer | qs_env, | ||
logical, intent(out) | converged, | ||
logical, intent(out) | should_stop, | ||
integer, intent(out) | total_scf_steps | ||
) |
perform an scf loop
scf_env | the scf_env where to perform the scf procedure |
scf_control | ... |
qs_env | the qs_env, the scf_env lives in |
converged | will be true / false if converged is reached |
should_stop | ... |
total_scf_steps | ... |
Definition at line 336 of file qs_scf.F.
subroutine, public qs_scf::scf_env_cleanup | ( | type(qs_scf_env_type), intent(inout) | scf_env | ) |
subroutine, public qs_scf::cdft_scf | ( | type(qs_environment_type), pointer | qs_env, |
logical, intent(out) | should_stop | ||
) |
perform a CDFT scf procedure in the given qs_env
qs_env | the qs_environment where to perform the scf procedure |
should_stop | flag determining if calculation should stop |
Definition at line 985 of file qs_scf.F.