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historylist

Lines: 71 | Visibility: public

Dependencies

Uses

module~~historylist~~UsesGraph module~historylist historylist iso_c_binding iso_c_binding module~historylist->iso_c_binding

Used By

module~~historylist~~UsedByGraph module~historylist historylist module~sqnm sqnm module~sqnm->module~historylist module~mod_iterative_charge_equilibration_sqnm mod_iterative_charge_equilibration_sqnm module~mod_iterative_charge_equilibration_sqnm->module~sqnm module~mod_initialize mod_initialize module~mod_initialize->module~mod_iterative_charge_equilibration_sqnm module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_initialize module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_runner_interface_bindings->module~mod_initialize module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_initialize module~mod_cost_calculator mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_output_files_and_cost mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_initialize module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_short_range module~mod_write_outfiles_training mod_write_outfiles_training module~mod_train_mode->module~mod_write_outfiles_training module~mod_write_outfiles->module~mod_initialize program~runner RuNNer program~runner->module~mod_initialize program~runner->module~mod_predict_mode program~runner->module~mod_train_mode module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_write_outfiles_training->module~mod_write_outfiles module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator

Derived Types Summary

Name Description
hist_list Historylist that is used by the sqnm class. More informations about the SQNM algorithm can be...

Procedures Summary

Name Type Description
get_length Function returns the length of the historylist.
init Subroutine initializes the historylist object.
add Subroutine Add a vector to the history list.
cleanup Subroutine

Derived Types Details

type hist_list

Historylist that is used by the sqnm class. More informations about the SQNM algorithm can be found here: https://aip.scitation.org/doi/10.1063/1.4905665

Components

  • nhistx : integer(c_int)
  • ndim : integer(c_int)
  • icount : integer(c_int)
  • is_initialized : logical
  • list : real(c_double)
  • diff_list : real(c_double)
  • norm_diff_list : real(c_double)
  • old_x : real(c_double)

Type-Bound Procedures

Name Attributes Binding
init public ⇒ init
add public ⇒ add
get_length public ⇒ get_length

Inherited By

type~~hist_list~~InheritedByGraph type~hist_list hist_list type~sqnmoptimizer SQNMOptimizer type~sqnmoptimizer->type~hist_list x_list, flist type~iterativesqnmchargeequilibrator IterativeSQNMChargeEquilibrator type~iterativesqnmchargeequilibrator->type~sqnmoptimizer lin_solve

Procedure Details

function get_length

function get_length( &
    t &
)

returns the length of the historylist.

Arguments

Called By

proc~~get_length~~CalledByGraph proc~get_length historylist::hist_list%get_length proc~sqnm_step sqnm::SQNMOptimizer%sqnm_step proc~sqnm_step->proc~get_length proc~sqnm_iteration mod_iterative_charge_equilibration_sqnm::IterativeSQNMChargeEquilibrator%sqnm_iteration proc~sqnm_iteration->proc~sqnm_step

subroutine init

subroutine init( &
    t, &
    ndim, &
    nhistx &
)

initializes the historylist object.

Arguments

  • t : class(hist_list)
  • ndim : integer(c_int) [in]– dimension of the optimization problem
  • nhistx : integer(c_int) [in]– maximal length of history list

Called By

proc~~init~3~~CalledByGraph proc~init~3 historylist::hist_list%init proc~initialize_sqnm sqnm::SQNMOptimizer%initialize_sqnm proc~initialize_sqnm->proc~init~3 proc~sqnm_initial_iteration mod_iterative_charge_equilibration_sqnm::IterativeSQNMChargeEquilibrator%sqnm_initial_iteration proc~sqnm_initial_iteration->proc~initialize_sqnm

subroutine add

subroutine add( &
    t, &
    x &
)

Add a vector to the history list.

Arguments

  • t : class(hist_list)
  • x : real(c_double) (dim: (t%ndim)) [in]– Vector to add.

Called By

proc~~add~~CalledByGraph proc~add historylist::hist_list%add proc~sqnm_step sqnm::SQNMOptimizer%sqnm_step proc~sqnm_step->proc~add proc~sqnm_iteration mod_iterative_charge_equilibration_sqnm::IterativeSQNMChargeEquilibrator%sqnm_iteration proc~sqnm_iteration->proc~sqnm_step

subroutine cleanup

subroutine cleanup( &
    this &
)

Arguments