interface to use cp2k as library More...

Data Types
type	f_env_type

Functions/Subroutines
subroutine, public	init_cp2k (init_mpi, ierr, mpi_comm)
	initializes cp2k, needs to be called once before using any of the other functions when using cp2k as library
subroutine, public	configure_dbcsr (mpi_comm, output_unit)
	Configure DBCSR with CP2K's hooks and selected accelerator device. For an active library the DBCSR API only updates the output unit. Initialization belongs to init_cp2k, except for FARMING which must temporarily initialize DBCSR on each job's own MPI communicator.
subroutine, public	finalize_cp2k (finalize_mpi, ierr)
	cleanup after you have finished using this interface
subroutine, public	f_env_get_from_id (f_env_id, f_env)
	...
subroutine, public	f_env_add_defaults (f_env_id, f_env, handle)
	adds the default environments of the f_env to the stack of the defaults, and returns a new error and sets failure to true if something went wrong
subroutine, public	f_env_rm_defaults (f_env, ierr, handle)
	removes the default environments of the f_env to the stack of the defaults, and sets ierr accordingly to the failuers stored in error It also releases the error
recursive subroutine, public	create_force_env (new_env_id, input_declaration, input_path, output_path, mpi_comm, output_unit, owns_out_unit, input, ierr, work_dir, initial_variables)
	creates a new force environment using the given input, and writing the output to the given output unit
recursive subroutine, public	destroy_force_env (env_id, ierr, q_finalize)
	deallocates the force_env with the given id
subroutine, public	get_natom (env_id, n_atom, ierr)
	returns the number of atoms in the given force env
subroutine, public	get_nparticle (env_id, n_particle, ierr)
	returns the number of particles in the given force env
subroutine, public	get_cell (env_id, cell, per, ierr)
	gets a cell
subroutine, public	get_qmmm_cell (env_id, cell, ierr)
	gets the qmmm cell
subroutine, public	get_result_r1 (env_id, description, n, result, res_exist, ierr)
	gets a result from CP2K that is a real 1D array
subroutine, public	get_force (env_id, frc, n_el, ierr)
	gets the forces of the particles
subroutine, public	get_stress_tensor (env_id, stress_tensor, ierr, available)
	gets the stress tensor
subroutine, public	get_pos (env_id, pos, n_el, ierr)
	gets the positions of the particles
subroutine, public	set_cell (env_id, new_cell, ierr)
	sets a new cell
subroutine, public	set_pos (env_id, new_pos, n_el, ierr)
	sets the positions of the particles
subroutine, public	set_vel (env_id, new_vel, n_el, ierr)
	sets the velocities of the particles
recursive subroutine, public	calc_energy_force (env_id, calc_force, ierr)
	updates the energy and the forces of given force_env
subroutine, public	get_energy (env_id, e_pot, ierr)
	returns the energy of the last configuration calculated
recursive subroutine, public	calc_energy (env_id, pos, n_el, e_pot, ierr)
	returns the energy of the configuration given by the positions passed as argument
recursive subroutine, public	calc_force (env_id, pos, n_el_pos, e_pot, force, n_el_force, ierr)
	returns the energy of the configuration given by the positions passed as argument
subroutine, public	check_input (input_declaration, input_file_path, output_file_path, echo_input, mpi_comm, initial_variables, ierr)
	performs a check of the input

Variables
type(f_env_p_type), dimension(:), pointer, save	f_envs
type(mp_para_env_type), pointer, save, public	default_para_env

Detailed Description

interface to use cp2k as library

Note

useful additions for the future would be:

string(path) based set/get of simple values (to change the new input during the run and extract more data (energy types for example).
set/get of a subset of atoms

History: 07.2004 created [fawzi] 11.2004 parallel version [fawzi]

Author: fawzi & Johanna

Function/Subroutine Documentation

◆ init_cp2k()

subroutine, public f77_interface::init_cp2k	(	logical, intent(in)	init_mpi,
		integer, intent(out)	ierr,
		type(mp_comm_type), intent(in), optional	mpi_comm )

initializes cp2k, needs to be called once before using any of the other functions when using cp2k as library

Parameters

init_mpi	if the mpi environment should be initialized
ierr	returns a number different from 0 if there was an error
mpi_comm	an existing mpi communicator (if not given mp_comm_world will be used)

Author: fawzi

Definition at line 230 of file f77_interface.F.

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◆ configure_dbcsr()

subroutine, public f77_interface::configure_dbcsr	(	class(mp_comm_type), intent(in)	mpi_comm,
		integer, intent(in)	output_unit )

Configure DBCSR with CP2K's hooks and selected accelerator device. For an active library the DBCSR API only updates the output unit. Initialization belongs to init_cp2k, except for FARMING which must temporarily initialize DBCSR on each job's own MPI communicator.

Parameters

mpi_comm	communicator for initialization (ignored if already initialized)
output_unit	diagnostic output unit, negative on non-I/O ranks

Definition at line 337 of file f77_interface.F.

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◆ finalize_cp2k()

subroutine, public f77_interface::finalize_cp2k	(	logical, intent(in)	finalize_mpi,
		integer, intent(out)	ierr )

cleanup after you have finished using this interface

Parameters

finalize_mpi	if the mpi environment should be finalized
ierr	returns a number different from 0 if there was an error

Author: fawzi

Definition at line 360 of file f77_interface.F.

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◆ f_env_get_from_id()

subroutine, public f77_interface::f_env_get_from_id	(	integer, intent(in)	f_env_id,
		type(f_env_type), pointer	f_env )

...

Parameters

f_env_id	...
f_env	...

Definition at line 476 of file f77_interface.F.

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◆ f_env_add_defaults()

subroutine, public f77_interface::f_env_add_defaults	(	integer, intent(in)	f_env_id,
		type(f_env_type), pointer	f_env,
		integer, intent(out), optional	handle )

adds the default environments of the f_env to the stack of the defaults, and returns a new error and sets failure to true if something went wrong

Parameters

f_env_id	the f_env from where to take the defaults
f_env	will contain the f_env corresponding to f_env_id
handle	...

Author: fawzi

Note: The following routines need to be synchronized wrt. adding/removing of the default environments (logging, performance,error): environment:cp2k_init, environment:cp2k_finalize, f77_interface:f_env_add_defaults, f77_interface:f_env_rm_defaults, f77_interface:create_force_env, f77_interface:destroy_force_env

Definition at line 507 of file f77_interface.F.

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◆ f_env_rm_defaults()

subroutine, public f77_interface::f_env_rm_defaults	(	type(f_env_type), pointer	f_env,
		integer, intent(out), optional	ierr,
		integer, intent(in), optional	handle )

removes the default environments of the f_env to the stack of the defaults, and sets ierr accordingly to the failuers stored in error It also releases the error

Parameters

f_env	the f_env from where to take the defaults
ierr	variable that will be set to a number different from 0 if error contains an error (otherwise it will be set to 0)
handle	...

Author: fawzi

Note: The following routines need to be synchronized wrt. adding/removing of the default environments (logging, performance,error): environment:cp2k_init, environment:cp2k_finalize, f77_interface:f_env_add_defaults, f77_interface:f_env_rm_defaults, f77_interface:create_force_env, f77_interface:destroy_force_env

Definition at line 551 of file f77_interface.F.

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◆ create_force_env()

recursive subroutine, public f77_interface::create_force_env	(	integer, intent(out)	new_env_id,
		type(section_type), pointer	input_declaration,
		character(len=*), intent(in)	input_path,
		character(len=*), intent(in), optional	output_path,
		class(mp_comm_type), intent(in), optional	mpi_comm,
		integer, intent(in), optional	output_unit,
		logical, intent(in), optional	owns_out_unit,
		type(section_vals_type), optional, pointer	input,
		integer, intent(out), optional	ierr,
		character(len=*), intent(in), optional	work_dir,
		character(len=*), dimension(:, :), optional	initial_variables )

creates a new force environment using the given input, and writing the output to the given output unit

Parameters

new_env_id	will contain the id of the newly created environment
input_declaration	...
input_path	where to read the input (if the input is given it can a virtual path)
output_path	filename (or name of the unit) for the output
mpi_comm	the mpi communicator to be used for this environment it will not be freed when you get rid of the force_env
output_unit	if given it should be the unit for the output and no file is open (should be valid on the processor with rank 0)
owns_out_unit	if the output unit should be closed upon destroing of the force_env (defaults to true if not default_output_unit)
input	the parsed input, if given and valid it is used instead of parsing from file
ierr	will return a number different from 0 if there was an error
work_dir	...
initial_variables	key-value list of initial preprocessor variables

Author: fawzi

Note: The following routines need to be synchronized wrt. adding/removing of the default environments (logging, performance,error): environment:cp2k_init, environment:cp2k_finalize, f77_interface:f_env_add_defaults, f77_interface:f_env_rm_defaults, f77_interface:create_force_env, f77_interface:destroy_force_env

Definition at line 621 of file f77_interface.F.

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◆ destroy_force_env()

recursive subroutine, public f77_interface::destroy_force_env	(	integer, intent(in)	env_id,
		integer, intent(out)	ierr,
		logical, intent(in), optional	q_finalize )

deallocates the force_env with the given id

Parameters

env_id	the id of the force_env to remove
ierr	will contain a number different from 0 if
q_finalize	...

Author: fawzi

Note: The following routines need to be synchronized wrt. adding/removing of the default environments (logging, performance,error): environment:cp2k_init, environment:cp2k_finalize, f77_interface:f_env_add_defaults, f77_interface:f_env_rm_defaults, f77_interface:create_force_env, f77_interface:destroy_force_env

Definition at line 1015 of file f77_interface.F.

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◆ get_natom()

subroutine, public f77_interface::get_natom	(	integer, intent(in)	env_id,
		integer, intent(out)	n_atom,
		integer, intent(out)	ierr )

returns the number of atoms in the given force env

Parameters

env_id	id of the force_env
n_atom	...
ierr	will return a number different from 0 if there was an error

Date: 22.11.2010 (MK)

Author: fawzi

Definition at line 1060 of file f77_interface.F.

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◆ get_nparticle()

subroutine, public f77_interface::get_nparticle	(	integer, intent(in)	env_id,
		integer, intent(out)	n_particle,
		integer, intent(out)	ierr )

returns the number of particles in the given force env

Parameters

env_id	id of the force_env
n_particle	...
ierr	will return a number different from 0 if there was an error

Author: Matthias Krack

Definition at line 1083 of file f77_interface.F.

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◆ get_cell()

subroutine, public f77_interface::get_cell	(	integer, intent(in)	env_id,
		real(kind=dp), dimension(3, 3)	cell,
		integer, dimension(3), optional	per,
		integer, intent(out)	ierr )

gets a cell

Parameters

env_id	id of the force_env
cell	the array with the cell matrix
per	periodicity
ierr	will return a number different from 0 if there was an error

Author: Joost VandeVondele

Definition at line 1106 of file f77_interface.F.

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◆ get_qmmm_cell()

subroutine, public f77_interface::get_qmmm_cell	(	integer, intent(in)	env_id,
		real(kind=dp), dimension(3, 3)	cell,
		integer, intent(out)	ierr )

gets the qmmm cell

Parameters

env_id	id of the force_env
cell	the array with the cell matrix
ierr	will return a number different from 0 if there was an error

Author: Holly Judge

Definition at line 1134 of file f77_interface.F.

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◆ get_result_r1()

subroutine, public f77_interface::get_result_r1	(	integer	env_id,
		character(len=default_string_length)	description,
		integer	n,
		real(kind=dp), dimension(1:n)	result,
		logical, optional	res_exist,
		integer	ierr )

gets a result from CP2K that is a real 1D array

Parameters

env_id	id of the force_env
description	the tag of the result
N	...
RESULT	...
res_exist	...
ierr	will return a number different from 0 if there was an error

Author: Joost VandeVondele

Definition at line 1165 of file f77_interface.F.

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◆ get_force()

subroutine, public f77_interface::get_force	(	integer, intent(in)	env_id,
		real(kind=dp), dimension(1:n_el)	frc,
		integer, intent(in)	n_el,
		integer, intent(out)	ierr )

gets the forces of the particles

Parameters

env_id	id of the force_env
frc	the array where to write the forces
n_el	number of positions (3*nparticle) just to check
ierr	will return a number different from 0 if there was an error

Date: 22.11.2010 (MK)

Author: fawzi

Definition at line 1210 of file f77_interface.F.

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◆ get_stress_tensor()

subroutine, public f77_interface::get_stress_tensor	(	integer, intent(in)	env_id,
		real(kind=dp), dimension(3, 3), intent(out)	stress_tensor,
		integer, intent(out)	ierr,
		logical, intent(out), optional	available )

gets the stress tensor

Parameters

env_id	id of the force_env
stress_tensor	the array where to write the stress tensor
ierr	will return a number different from 0 if there was an error
available	whether the potential stress was calculated

Author: Ole Schuett

Definition at line 1233 of file f77_interface.F.

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◆ get_pos()

subroutine, public f77_interface::get_pos	(	integer, intent(in)	env_id,
		real(kind=dp), dimension(1:n_el)	pos,
		integer, intent(in)	n_el,
		integer, intent(out)	ierr )

gets the positions of the particles

Parameters

env_id	id of the force_env
pos	the array where to write the positions
n_el	number of positions (3*nparticle) just to check
ierr	will return a number different from 0 if there was an error

Date: 22.11.2010 (MK)

Author: fawzi

Definition at line 1268 of file f77_interface.F.

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◆ set_cell()

subroutine, public f77_interface::set_cell	(	integer, intent(in)	env_id,
		real(kind=dp), dimension(3, 3)	new_cell,
		integer, intent(out)	ierr )

sets a new cell

Parameters

env_id	id of the force_env
new_cell	the array with the cell matrix
ierr	will return a number different from 0 if there was an error

Author: Joost VandeVondele

Definition at line 1314 of file f77_interface.F.

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◆ set_pos()

subroutine, public f77_interface::set_pos	(	integer, intent(in)	env_id,
		real(kind=dp), dimension(1:n_el)	new_pos,
		integer, intent(in)	n_el,
		integer, intent(out)	ierr )

sets the positions of the particles

Parameters

env_id	id of the force_env
new_pos	the array with the new positions
n_el	number of positions (3*nparticle) just to check
ierr	will return a number different from 0 if there was an error

Date: 22.11.2010 updated (MK)

Author: fawzi

Definition at line 1347 of file f77_interface.F.

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◆ set_vel()

subroutine, public f77_interface::set_vel	(	integer, intent(in)	env_id,
		real(kind=dp), dimension(1:n_el)	new_vel,
		integer, intent(in)	n_el,
		integer, intent(out)	ierr )

sets the velocities of the particles

Parameters

env_id	id of the force_env
new_vel	the array with the new velocities
n_el	number of velocities (3*nparticle) just to check
ierr	will return a number different from 0 if there was an error

Date: 22.11.2010 updated (MK)

Author: fawzi

Definition at line 1375 of file f77_interface.F.

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◆ calc_energy_force()

recursive subroutine, public f77_interface::calc_energy_force	(	integer, intent(in)	env_id,
		logical, intent(in)	calc_force,
		integer, intent(out)	ierr )

updates the energy and the forces of given force_env

Parameters

env_id	id of the force_env that you want to update
calc_force	if the forces should be updated, if false the forces might be wrong.
ierr	will return a number different from 0 if there was an error

Author: fawzi

Definition at line 1402 of file f77_interface.F.

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◆ get_energy()

subroutine, public f77_interface::get_energy	(	integer, intent(in)	env_id,
		real(kind=dp), intent(out)	e_pot,
		integer, intent(out)	ierr )

returns the energy of the last configuration calculated

Parameters

env_id	id of the force_env that you want to update
e_pot	the potential energy of the system
ierr	will return a number different from 0 if there was an error

Author: fawzi

Definition at line 1429 of file f77_interface.F.

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◆ calc_energy()

recursive subroutine, public f77_interface::calc_energy	(	integer, intent(in)	env_id,
		real(kind=dp), dimension(1:n_el), intent(in)	pos,
		integer, intent(in)	n_el,
		real(kind=dp), intent(out)	e_pot,
		integer, intent(out)	ierr )

returns the energy of the configuration given by the positions passed as argument

Parameters

env_id	id of the force_env that you want to update
pos	array with the positions
n_el	number of elements in pos (3*natom)
e_pot	the potential energy of the system
ierr	will return a number different from 0 if there was an error

Author: fawzi

Note: utility call

Definition at line 1456 of file f77_interface.F.

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◆ calc_force()

recursive subroutine, public f77_interface::calc_force	(	integer, intent(in)	env_id,
		real(kind=dp), dimension(1:n_el_pos), intent(in)	pos,
		integer, intent(in)	n_el_pos,
		real(kind=dp), intent(out)	e_pot,
		real(kind=dp), dimension(1:n_el_force), intent(inout)	force,
		integer, intent(in)	n_el_force,
		integer, intent(out)	ierr )

returns the energy of the configuration given by the positions passed as argument

Parameters

env_id	id of the force_env that you want to update
pos	array with the positions
n_el_pos	number of elements in pos (3*natom)
e_pot	the potential energy of the system
force	array that will contain the forces
n_el_force	number of elements in force (3*natom). If 0 the forces are not calculated
ierr	will return a number different from 0 if there was an error

Author: fawzi

Note: utility call, but actually it could be a better and more efficient interface to connect to other codes if cp2k would be deeply refactored

Definition at line 1486 of file f77_interface.F.

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◆ check_input()

subroutine, public f77_interface::check_input	(	type(section_type), pointer	input_declaration,
		character(len=*), intent(in)	input_file_path,
		character(len=*), intent(in)	output_file_path,
		logical, intent(in), optional	echo_input,
		type(mp_comm_type), intent(in), optional	mpi_comm,
		character(len=default_path_length), dimension(:, :), intent(in)	initial_variables,
		integer, intent(out)	ierr )

performs a check of the input

Parameters

input_declaration	...
input_file_path	the path of the input file to check
output_file_path	path of the output file (to which it is appended) if it is "__STD_OUT__" the default_output_unit is used
echo_input	if the parsed input should be written out with all the defaults made explicit
mpi_comm	the mpi communicator (if not given it uses the default one)
initial_variables	key-value list of initial preprocessor variables
ierr	error control, if different from 0 there was an error

Author: fawzi

Definition at line 1520 of file f77_interface.F.

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Variable Documentation

◆ f_envs

type(f_env_p_type), dimension(:), pointer, save f77_interface::f_envs

Definition at line 183 of file f77_interface.F.

◆ default_para_env

type(mp_para_env_type), pointer, save, public f77_interface::default_para_env

Definition at line 184 of file f77_interface.F.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ init_cp2k()

◆ configure_dbcsr()

◆ finalize_cp2k()

◆ f_env_get_from_id()

◆ f_env_add_defaults()

◆ f_env_rm_defaults()

◆ create_force_env()

◆ destroy_force_env()

◆ get_natom()

◆ get_nparticle()

◆ get_cell()

◆ get_qmmm_cell()

◆ get_result_r1()

◆ get_force()

◆ get_stress_tensor()

◆ get_pos()

◆ set_cell()

◆ set_pos()

◆ set_vel()

◆ calc_energy_force()

◆ get_energy()

◆ calc_energy()

◆ calc_force()

◆ check_input()

Variable Documentation

◆ f_envs

◆ default_para_env