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Octopus
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Data Types | |
interface | electrons_t |
Class describing the electron system. More... | |
Functions/Subroutines | |
class(electrons_t) function, pointer | electrons_constructor (namespace, generate_epot) |
@ brief Instantiate an instance of an electrons system More... | |
subroutine | electrons_init_interaction (this, interaction) |
subroutine | electrons_init_parallelization (this, grp) |
subroutine | electrons_new_algorithm (this, factory) |
subroutine | electrons_initialize (this) |
subroutine | electrons_algorithm_start (this) |
logical function | electrons_do_algorithmic_operation (this, operation, updated_quantities) |
logical function | electrons_is_tolerance_reached (this, tol) |
subroutine | electrons_update_quantity (this, label) |
subroutine | electrons_init_interaction_as_partner (partner, interaction) |
subroutine | electrons_copy_quantities_to_interaction (partner, interaction) |
subroutine | electrons_output_start (this) |
subroutine | electrons_output_write (this) |
subroutine | electrons_output_finish (this) |
logical function | electrons_process_is_slave (this) |
subroutine | electrons_exec_end_of_timestep_tasks (this, prop) |
subroutine | electrons_restart_write_data (this) |
logical function | electrons_restart_read_data (this) |
subroutine | electrons_update_kinetic_energy (this) |
subroutine | get_fields_from_interaction (this, time) |
subroutine | electrons_ground_state_run_system (sys, from_scratch) |
Run a ground state calculation for a system of electrons. More... | |
subroutine | electrons_finalize (sys) |
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@ brief Instantiate an instance of an electrons
system
Note, to use this as a standalone object, several initialization routines present in run.F90/run may need to be called first.
Definition at line 287 of file electrons.F90.
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Definition at line 378 of file electrons.F90.
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Definition at line 442 of file electrons.F90.
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Definition at line 635 of file electrons.F90.
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Definition at line 668 of file electrons.F90.
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Definition at line 691 of file electrons.F90.
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Definition at line 711 of file electrons.F90.
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Definition at line 911 of file electrons.F90.
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Definition at line 923 of file electrons.F90.
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Definition at line 954 of file electrons.F90.
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Definition at line 972 of file electrons.F90.
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Definition at line 994 of file electrons.F90.
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Definition at line 1003 of file electrons.F90.
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Definition at line 1029 of file electrons.F90.
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Definition at line 1038 of file electrons.F90.
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Definition at line 1049 of file electrons.F90.
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Definition at line 1156 of file electrons.F90.
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Definition at line 1185 of file electrons.F90.
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Definition at line 1222 of file electrons.F90.
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Definition at line 1238 of file electrons.F90.
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Run a ground state calculation for a system of electrons.
Definition at line 1280 of file electrons.F90.
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Definition at line 1294 of file electrons.F90.