libcp2k.h File Reference

#include <stdbool.h>

Go to the source code of this file.

Data Structures
struct	cp2k_transport_parameters
	Transport parameters read from a CP2K input file. This definition matches the respective type definition in the transport_env_types module. More...
struct	cp2k_csr_interop_type
	CP2K's C-interoperable CSR matrix This definition matches the respective type definition in the transport_env_types module. More...

Typedefs
typedef int	force_env_t
	Definitions for the functions exported in libcp2k.F.
typedef void(*	ext_method_callback_f_ptr) (cp2k_transport_parameters, cp2k_csr_interop_type, cp2k_csr_interop_type, cp2k_csr_interop_type *, cp2k_csr_interop_type *)
	Function pointer type for the externally evaluated density matrix Function pointer type pointing to a C routine that takes the S and H matrices as input and outputs a P matrix.

Functions
void	cp2k_get_version (char *version_str, int str_length)
	Get the CP2K version string.
void	cp2k_init ()
	Initialize CP2K and MPI.
void	cp2k_init_without_mpi ()
	Initialize CP2K without initializing MPI.
void	cp2k_finalize ()
	Finalize CP2K and MPI.
void	cp2k_finalize_without_mpi ()
	Finalize CP2K and without finalizing MPI.
void	cp2k_create_force_env (force_env_t *new_force_env, const char *input_file_path, const char *output_file_path)
	Create a new force environment.
void	cp2k_create_force_env_comm (force_env_t *new_force_env, const char *input_file_path, const char *output_file_path, int mpi_comm)
	Create a new force environment (custom managed MPI)
void	cp2k_destroy_force_env (force_env_t force_env)
	Destroy/cleanup a force environment.
void	cp2k_set_positions (force_env_t force_env, const double *new_pos, int n_el)
	Set positions of the particles.
void	cp2k_set_velocities (force_env_t force_env, const double *new_vel, int n_el)
	Set velocity of the particles.
void	cp2k_set_cell (force_env_t force_env, const double *new_cell)
	Set the size of the cell.
void	cp2k_get_result (force_env_t force_env, const char *description, double *result, int n_el)
	Get an arbitrary result as 1D array from CP2K.
void	cp2k_get_natom (force_env_t force_env, int *natom)
	Get the number of atoms.
void	cp2k_get_nparticle (force_env_t force_env, int *nparticle)
	Get the number of particles.
void	cp2k_get_positions (force_env_t force_env, double *pos, int n_el)
	Get the positions of the particles.
void	cp2k_get_forces (force_env_t force_env, double *force, int n_el)
	Get the forces for the particles.
void	cp2k_get_potential_energy (force_env_t force_env, double *e_pot)
	Get the potential energy of the system.
void	cp2k_get_cell (force_env_t force_env, const double *cell)
	Get the size of the cell.
void	cp2k_get_qmmm_cell (force_env_t force_env, const double *cell)
	Get the size of the qmmm cell.
void	cp2k_calc_energy_force (force_env_t force_env)
	Calculate energy and forces of the system.
void	cp2k_calc_energy (force_env_t force_env)
	Calculate only the energy of the system.
void	cp2k_run_input (const char *input_file_path, const char *output_file_path)
	Make a CP2K run with the given input file.
void	cp2k_run_input_comm (const char *input_file_path, const char *output_file_path, int mpi_comm)
	Make a CP2K run with the given input file (custom managed MPI)
void	cp2k_transport_set_callback (force_env_t force_env, ext_method_callback_f_ptr func)
	Set the function callback for the externally evaluated density matrix.
int	cp2k_active_space_get_mo_count (force_env_t force_env)
	Get the number of molecular orbitals in the active space.
long int	cp2k_active_space_get_fock_sub (force_env_t force_env, double *buf, long int buf_len)
	Get the Fock submatrix for the active space.
long int	cp2k_active_space_get_eri_nze_count (force_env_t force_env)
	Get the number of non-zero elements in the ERI matrix.
int	cp2k_active_space_get_eri (force_env_t force_env, int *buf_coords, long int buf_coords_len, double *buf_values, long int buf_values_len)
	Get the non-zero elements of the ERI matrix The buf_coords will contain the coordinates in the format [i1, j1, k1, l1, i2, j2, k2, l2, ... ].

Typedef Documentation

force_env_t

typedef int force_env_t

Definitions for the functions exported in libcp2k.F.

Author

Mohammad Hossein Bani-Hashemian

Definition at line 22 of file libcp2k.h.

ext_method_callback_f_ptr

typedef void(* ext_method_callback_f_ptr) (cp2k_transport_parameters, cp2k_csr_interop_type, cp2k_csr_interop_type, cp2k_csr_interop_type *, cp2k_csr_interop_type *)

Function pointer type for the externally evaluated density matrix Function pointer type pointing to a C routine that takes the S and H matrices as input and outputs a P matrix.

Function definition example:

void c_scf_method(
    cp2k_transport_parameters cp2k_transport_params,
    cp2k_csr_interop_type S,
    cp2k_csr_interop_type KS,
    cp2k_csr_interop_type* P,
    cp2k_csr_interop_type* PImag
    );

See also

cp2k_transport_parameters, cp2k_csr_interop_type

Definition at line 299 of file libcp2k.h.

Function Documentation

cp2k_get_version()

void cp2k_get_version	(	char *	version_str,
		int	str_length
	)

Get the CP2K version string.

Parameters

version_str	The buffer to write the version string into
str_length	The size of the buffer (must be large enough)

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cp2k_init()

void cp2k_init

(

)

Initialize CP2K and MPI.

Warning

You are supposed to call cp2k_finalize() before exiting the program.

cp2k_init_without_mpi()

void cp2k_init_without_mpi

(

)

Initialize CP2K without initializing MPI.

Warning

You are supposed to call cp2k_finalize() before exiting the program.

cp2k_finalize()

void cp2k_finalize

(

)

Finalize CP2K and MPI.

cp2k_finalize_without_mpi()

void cp2k_finalize_without_mpi

(

)

Finalize CP2K and without finalizing MPI.

cp2k_create_force_env()

void cp2k_create_force_env	(	force_env_t *	new_force_env,
		const char *	input_file_path,
		const char *	output_file_path
	)

Create a new force environment.

Parameters

new_force_env	the created force environment
input_file_path	Path to a CP2K input file
output_file_path	Path to a file where CP2K is going to append its output (created if non-existent)

Warning

You are supposed to call cp2k_destroy_force_env() to cleanup, before cp2k_finalize().

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cp2k_create_force_env_comm()

void cp2k_create_force_env_comm	(	force_env_t *	new_force_env,
		const char *	input_file_path,
		const char *	output_file_path,
		int	mpi_comm
	)

Create a new force environment (custom managed MPI)

Parameters

new_force_env	the created force environment
input_file_path	Path to a CP2K input file
output_file_path	Path to a file where CP2K is will write its output. Will be created if not existent, otherwise appended.
mpi_comm	Fortran MPI communicator if MPI is not managed by CP2K

Warning

You are supposed to call cp2k_destroy_force_env() to cleanup, before cp2k_finalize().

cp2k_destroy_force_env()

void cp2k_destroy_force_env

(

force_env_t

force_env

)

Destroy/cleanup a force environment.

Parameters

force_env

the force environment

cp2k_set_positions()

void cp2k_set_positions	(	force_env_t	force_env,
		const double *	new_pos,
		int	n_el
	)

Set positions of the particles.

Parameters

force_env	the force environment
new_pos	Array containing the new positions of the particles
n_el	Size of the new_pos array

cp2k_set_velocities()

void cp2k_set_velocities	(	force_env_t	force_env,
		const double *	new_vel,
		int	n_el
	)

Set velocity of the particles.

Parameters

force_env	the force environment
new_vel	Array containing the new velocities of the particles
n_el	Size of the new_vel array

cp2k_set_cell()

void cp2k_set_cell	(	force_env_t	force_env,
		const double *	new_cell
	)

Set the size of the cell.

Parameters

force_env	the force environment
new_cell	Array containing the new cell

cp2k_get_result()

void cp2k_get_result	(	force_env_t	force_env,
		const char *	description,
		double *	result,
		int	n_el
	)

Get an arbitrary result as 1D array from CP2K.

Parameters

force_env	the force environment
description	The string tag of the result
results	Pre-allocated array
n_el	size of the results array

cp2k_get_natom()

void cp2k_get_natom	(	force_env_t	force_env,
		int *	natom
	)

Get the number of atoms.

Parameters

force_env	the force environment
natom	The number of atoms

cp2k_get_nparticle()

void cp2k_get_nparticle	(	force_env_t	force_env,
		int *	nparticle
	)

Get the number of particles.

Parameters

force_env	the force environment
nparticle	The number of particles

cp2k_get_positions()

void cp2k_get_positions	(	force_env_t	force_env,
		double *	pos,
		int	n_el
	)

Get the positions of the particles.

Parameters

force_env	the force environment
pos	Pre-allocated array of at least 3*nparticle elements. Use cp2k_get_nparticle() to get the number of particles.
n_el	Size of the force array

cp2k_get_forces()

void cp2k_get_forces	(	force_env_t	force_env,
		double *	force,
		int	n_el
	)

Get the forces for the particles.

Parameters

force_env	the force environment
force	Pre-allocated array of at least 3*nparticle elements. Use cp2k_get_nparticle() to get the number of particles.
n_el	Size of the force array

cp2k_get_potential_energy()

void cp2k_get_potential_energy	(	force_env_t	force_env,
		double *	e_pot
	)

Get the potential energy of the system.

Parameters

force_env	the force environment
e_pot	The potential energy

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cp2k_get_cell()

void cp2k_get_cell	(	force_env_t	force_env,
		const double *	cell
	)

Get the size of the cell.

Parameters

force_env	the force environment
cell	Array containing the cell

cp2k_get_qmmm_cell()

void cp2k_get_qmmm_cell	(	force_env_t	force_env,
		const double *	cell
	)

Get the size of the qmmm cell.

Parameters

force_env	the force environment
cell	Array containing the qmmm cell

cp2k_calc_energy_force()

void cp2k_calc_energy_force

(

force_env_t

force_env

)

Calculate energy and forces of the system.

Parameters

force_env

the force environment

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cp2k_calc_energy()

void cp2k_calc_energy

(

force_env_t

force_env

)

Calculate only the energy of the system.

Parameters

force_env

the force environment

cp2k_run_input()

void cp2k_run_input	(	const char *	input_file_path,
		const char *	output_file_path
	)

Make a CP2K run with the given input file.

Parameters

input_file_path	Path to a CP2K input file
output_file_path	Path to a file where CP2K is going to append its output (created if non-existent)

cp2k_run_input_comm()

void cp2k_run_input_comm	(	const char *	input_file_path,
		const char *	output_file_path,
		int	mpi_comm
	)

Make a CP2K run with the given input file (custom managed MPI)

Parameters

input_file_path	Path to a CP2K input file
output_file_path	Path to a file where CP2K is going to append its output (created if non-existent)
mpi_comm	Fortran MPI communicator if MPI is not managed by CP2K

cp2k_transport_set_callback()

void cp2k_transport_set_callback	(	force_env_t	force_env,
		ext_method_callback_f_ptr	func
	)

Set the function callback for the externally evaluated density matrix.

cp2k_active_space_get_mo_count()

int cp2k_active_space_get_mo_count

(

force_env_t

force_env

)

Get the number of molecular orbitals in the active space.

Parameters

force_env

the force environment

Returns

The number of elements or -1 if unavailable

cp2k_active_space_get_fock_sub()

long int cp2k_active_space_get_fock_sub	(	force_env_t	force_env,
		double *	buf,
		long int	buf_len
	)

Get the Fock submatrix for the active space.

Parameters

force_env	the force environment
buf	Pre-allocated array of at least mo_count^2 elements. Use cp2k_active_space_get_mo_count() to get the number of molecular orbitals.
buf_len	Size of the buf array

Returns

The number of elements written to buf or -1 if unavailable

cp2k_active_space_get_eri_nze_count()

long int cp2k_active_space_get_eri_nze_count

(

force_env_t

force_env

)

Get the number of non-zero elements in the ERI matrix.

Parameters

force_env

the force environment

Returns

The number of elements or -1 if unavailable

cp2k_active_space_get_eri()

int cp2k_active_space_get_eri	(	force_env_t	force_env,
		int *	buf_coords,
		long int	buf_coords_len,
		double *	buf_values,
		long int	buf_values_len
	)

Get the non-zero elements of the ERI matrix The buf_coords will contain the coordinates in the format [i1, j1, k1, l1, i2, j2, k2, l2, ... ].

Parameters

force_env	the force environment
buf_coords	Pre-allocated array of at least 4*nze_count elements. Use cp2k_active_space_get_eri_nze_count() to get the number of non-zero elements.
buf_coords_len	Size of the buf_coords array
buf_values	Pre-allocated array of at least nze_count elements. Use cp2k_active_space_get_eri_nze_count() to get the number of non-zero elements.
buf_values_len	Size of the buf_values array

Returns

The number of elements written to buf_values or -1 if unavailable