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(git:6a2e663)
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(git:6a2e663)
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Functions/Subroutines | |
| subroutine, public | qs_scf_print_summary (output_unit, qs_env) |
| writes a summary of information after scf More... | |
| subroutine, public | qs_scf_initial_info (output_unit, mos, dft_control) |
| writes basic information at the beginning of an scf run More... | |
| subroutine, public | qs_scf_write_mos (qs_env, scf_env, final_mos) |
| Write the MO eigenvector, eigenvalues, and occupation numbers to the output unit. More... | |
| subroutine, public | 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 More... | |
| subroutine, public | qs_scf_loop_info (scf_env, output_unit, just_energy, t1, t2, energy) |
| writes basic information obtained in a scf step More... | |
| subroutine, public | qs_scf_loop_print (qs_env, scf_env, para_env) |
| collects the 'heavy duty' printing tasks out of the SCF loop More... | |
| subroutine, public | 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 More... | |
| subroutine, public | qs_scf_cdft_initial_info (output_unit, cdft_control) |
| writes information about the CDFT env More... | |
| subroutine, public | qs_scf_cdft_constraint_info (output_unit, cdft_control) |
| writes CDFT constraint information More... | |
| subroutine, public qs_scf_output::qs_scf_print_summary | ( | integer, intent(in) | output_unit, |
| type(qs_environment_type), pointer | qs_env | ||
| ) |
writes a summary of information after scf
| output_unit | ... |
| qs_env | ... |
Definition at line 109 of file qs_scf_output.F.
| subroutine, public qs_scf_output::qs_scf_initial_info | ( | integer | output_unit, |
| type(mo_set_type), dimension(:), intent(in) | mos, | ||
| type(dft_control_type), pointer | dft_control | ||
| ) |
writes basic information at the beginning of an scf run
| output_unit | ... |
| mos | ... |
| dft_control | ... |
Definition at line 141 of file qs_scf_output.F.
| subroutine, public qs_scf_output::qs_scf_write_mos | ( | type(qs_environment_type), pointer | qs_env, |
| type(qs_scf_env_type), pointer | scf_env, | ||
| logical, intent(in) | final_mos | ||
| ) |
Write the MO eigenvector, eigenvalues, and occupation numbers to the output unit.
| qs_env | ... |
| scf_env | ... |
| final_mos | ... |
Definition at line 177 of file qs_scf_output.F.
| subroutine, public qs_scf_output::qs_scf_outer_loop_info | ( | integer | output_unit, |
| type(scf_control_type), pointer | scf_control, | ||
| type(qs_scf_env_type), pointer | scf_env, | ||
| type(qs_energy_type), pointer | energy, | ||
| integer | total_steps, | ||
| logical, intent(in) | should_stop, | ||
| logical, intent(in) | outer_loop_converged | ||
| ) |
writes basic information obtained in a scf outer loop step
| output_unit | ... |
| scf_control | ... |
| scf_env | ... |
| energy | ... |
| total_steps | ... |
| should_stop | ... |
| outer_loop_converged | ... |
Definition at line 489 of file qs_scf_output.F.
| subroutine, public qs_scf_output::qs_scf_loop_info | ( | type(qs_scf_env_type), pointer | scf_env, |
| integer | output_unit, | ||
| logical | just_energy, | ||
| real(kind=dp) | t1, | ||
| real(kind=dp) | t2, | ||
| type(qs_energy_type), pointer | energy | ||
| ) |
writes basic information obtained in a scf step
| scf_env | ... |
| output_unit | ... |
| just_energy | ... |
| t1 | ... |
| t2 | ... |
| energy | ... |
Definition at line 527 of file qs_scf_output.F.
| subroutine, public qs_scf_output::qs_scf_loop_print | ( | type(qs_environment_type), pointer | qs_env, |
| type(qs_scf_env_type), pointer | scf_env, | ||
| type(mp_para_env_type), pointer | para_env | ||
| ) |
collects the 'heavy duty' printing tasks out of the SCF loop
| qs_env | ... |
| scf_env | ... |
| para_env | ... |
Definition at line 808 of file qs_scf_output.F.
| subroutine, public qs_scf_output::qs_scf_cdft_info | ( | integer | output_unit, |
| type(scf_control_type), pointer | scf_control, | ||
| type(qs_scf_env_type), pointer | scf_env, | ||
| type(cdft_control_type), pointer | cdft_control, | ||
| type(qs_energy_type), pointer | energy, | ||
| integer | total_steps, | ||
| logical, intent(in) | should_stop, | ||
| logical, intent(in) | outer_loop_converged, | ||
| logical, intent(in) | cdft_loop | ||
| ) |
writes CDFT constraint information and optionally CDFT scf loop info
| output_unit | where to write the information |
| scf_control | settings of the SCF loop |
| scf_env | the env which holds convergence data |
| cdft_control | the env which holds information about the constraint |
| energy | the total energy |
| total_steps | the total number of performed SCF iterations |
| should_stop | if the calculation should stop |
| outer_loop_converged | logical which determines if the CDFT SCF loop converged |
| cdft_loop | logical which determines a CDFT SCF loop is active |
Definition at line 947 of file qs_scf_output.F.
| subroutine, public qs_scf_output::qs_scf_cdft_initial_info | ( | integer | output_unit, |
| type(cdft_control_type), pointer | cdft_control | ||
| ) |
writes information about the CDFT env
| output_unit | where to write the information |
| cdft_control | the CDFT env that stores information about the constraint calculation |
Definition at line 989 of file qs_scf_output.F.
| subroutine, public qs_scf_output::qs_scf_cdft_constraint_info | ( | integer | output_unit, |
| type(cdft_control_type), pointer | cdft_control | ||
| ) |
writes CDFT constraint information
| output_unit | where to write the information |
| cdft_control | the env which holds information about the constraint |
Definition at line 1131 of file qs_scf_output.F.
1.9.1