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subroutine, public | qs_scf_output::qs_scf_print_summary (output_unit, qs_env) |
| writes a summary of information after scf
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subroutine, public | qs_scf_output::qs_scf_initial_info (output_unit, mos, dft_control) |
| writes basic information at the beginning of an scf run
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subroutine, public | qs_scf_output::qs_scf_write_mos (qs_env, scf_env, final_mos) |
| Write the MO eigenvector, eigenvalues, and occupation numbers to the output unit.
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subroutine, public | qs_scf_output::qs_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
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subroutine, public | qs_scf_output::qs_scf_loop_info (scf_env, output_unit, just_energy, t1, t2, energy) |
| writes basic information obtained in a scf step
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subroutine, public | qs_scf_output::qs_scf_loop_print (qs_env, scf_env, para_env) |
| collects the 'heavy duty' printing tasks out of the SCF loop
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subroutine, public | qs_scf_output::qs_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
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subroutine, public | qs_scf_output::qs_scf_cdft_initial_info (output_unit, cdft_control) |
| writes information about the CDFT env
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subroutine, public | qs_scf_output::qs_scf_cdft_constraint_info (output_unit, cdft_control) |
| writes CDFT constraint information
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