Documentation for module qs_scf_output

...

source: qs_scf_output.F
Loading...

public Subroutines/Functions:

writes CDFT constraint information and optionally CDFT scf loop info
writes information about the CDFT env
writes basic information at the beginning of an scf run
writes basic information obtained in a scf step
collects the 'heavy duty' printing tasks out of the SCF loop
writes basic information obtained in a scf outer loop step
writes a summary of information after scf
writes out the mos in the scf loop if needed

SUBROUTINEqs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, energy, total_steps, should_stop, outer_loop_converged, cdft_loop)

writes CDFT constraint information and optionally CDFT scf loop info

Arguments:
INTEGER
:: output_unit where to write the information
POINTER
:: scf_control settings of the SCF loop
POINTER
:: scf_env the env which holds convergence data
POINTER
:: cdft_control the env which holds information about the constraint
POINTER
:: energy the total energy
INTEGER
:: total_steps the total number of performed SCF iterations
LOGICAL,
INTENT(in)
:: should_stop if the calculation should stop
LOGICAL,
INTENT(in)
:: outer_loop_converged logical which determines if the CDFT SCF loop converged
LOGICAL,
INTENT(in)
:: cdft_loop logical which determines a CDFT SCF loop is active

SUBROUTINEqs_scf_cdft_initial_info(output_unit, cdft_control, dft_control)

writes information about the CDFT env

Arguments:
INTEGER
:: output_unit where to write the information
POINTER
:: cdft_control the CDFT env that stores information about the constraint calculation
POINTER
:: dft_control container for Becke constraint related information

SUBROUTINEqs_scf_initial_info(output_unit, mos, dft_control)

writes basic information at the beginning of an scf run

Arguments:
INTEGER
:: output_unit ...
POINTER
:: mos(:) ...
POINTER
:: dft_control ...

SUBROUTINEqs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)

writes basic information obtained in a scf step

Arguments:
POINTER
:: scf_env ...
INTEGER
:: output_unit ...
LOGICAL
:: just_energy ...
REAL(dp)
:: t1 ...
REAL(dp)
:: t2 ...
POINTER
:: energy ...

SUBROUTINEqs_scf_loop_print(qs_env, scf_env, para_env)

collects the 'heavy duty' printing tasks out of the SCF loop

Arguments:
POINTER
:: qs_env ...
POINTER
:: scf_env ...
POINTER
:: para_env ...

SUBROUTINEqs_scf_outer_loop_info(output_unit, scf_control, scf_env, energy, total_steps, should_stop, outer_loop_converged)

writes basic information obtained in a scf outer loop step

Arguments:
INTEGER
:: output_unit ...
POINTER
:: scf_control ...
POINTER
:: scf_env ...
POINTER
:: energy ...
INTEGER
:: total_steps ...
LOGICAL,
INTENT(in)
:: should_stop ...
LOGICAL,
INTENT(in)
:: outer_loop_converged ...

SUBROUTINEqs_scf_print_summary(output_unit, qs_env)

writes a summary of information after scf

Arguments:
INTEGER,
INTENT(in)
:: output_unit ...
POINTER
:: qs_env ...

SUBROUTINEqs_scf_write_mos(mos, atomic_kind_set, qs_kind_set, particle_set, dft_section)

writes out the mos in the scf loop if needed

Arguments:
POINTER
:: mos(:) ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...
POINTER
:: particle_set(:) ...
POINTER
:: dft_section ...