Driver Class Reference

#include <driver.h>

Collaboration diagram for Driver:

Public Member Functions
	Driver ()
	~Driver ()
void	init ()
	An interface function. This function calls "this->reading()", "this->atomic_world()" in order.

Private Member Functions
void	print_start_info ()
	Print the start information.
void	reading ()
	Reading the parameters and split the MPI world. This function read the parameter in "INPUT", "STRU" etc, and split the MPI world into different groups.
void	atomic_world ()
	An interface function. This function calls "this->driver_run()" to do calculation, and log the time and memory consumed during calculation.
void	driver_run ()
	This is the driver function which defines the workflow of ABACUS calculations. It relies on the class Esolver, which is a class that organizes workflows of single point calculations.

Constructor & Destructor Documentation

Driver()

Driver::Driver

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)

~Driver()

Driver::~Driver

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Member Function Documentation

atomic_world()

void Driver::atomic_world ( )

private

An interface function. This function calls "this->driver_run()" to do calculation, and log the time and memory consumed during calculation.

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driver_run()

void Driver::driver_run ( )

private

This is the driver function which defines the workflow of ABACUS calculations. It relies on the class Esolver, which is a class that organizes workflows of single point calculations.

For calculations involving change of configuration (lattice parameter & ionic motion), this driver calls Esolver::Run and the configuration-changing subroutine in a alternating manner.

Information is passed between the two subroutines by class UnitCell

Esolver::Run takes in a configuration and provides force and stress, the configuration-changing subroutine takes force and stress and updates the configuration

1: setup cell and atom information

2: initialize the ESolver (depends on a set-up ucell after setup_cell)

3: initialize Esolver and fill json-structure

4: different types of calculations

supported "other" functions: get_pchg(LCAO), test_memory(PW,LCAO), test_neighbour(LCAO), gen_bessel(PW), et al.

5: clean up esolver

6: output the json file

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init()

void Driver::init

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An interface function. This function calls "this->reading()", "this->atomic_world()" in order.

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print_start_info()

void Driver::print_start_info ( )

private

Print the start information.

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reading()

void Driver::reading ( )

private

Reading the parameters and split the MPI world. This function read the parameter in "INPUT", "STRU" etc, and split the MPI world into different groups.

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The documentation for this class was generated from the following files:

• /home/runner/work/abacus-develop/abacus-develop/source/source_main/driver.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_main/driver.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_main/driver_run.cpp