libcp2k Module Reference

CP2K C/C++ interface. More...

Functions/Subroutines
subroutine, public	cp2k_get_version (version_str, str_length)
	...
subroutine, public	cp2k_init ()
	...
subroutine, public	cp2k_init_without_mpi ()
	...
subroutine, public	cp2k_init_without_mpi_comm (mpi_comm)
	...
subroutine, public	cp2k_finalize ()
	...
subroutine, public	cp2k_finalize_without_mpi ()
	...
subroutine, public	cp2k_create_force_env (new_env_id, input_file_path, output_file_path)
	...
subroutine, public	cp2k_create_force_env_comm (new_env_id, input_file_path, output_file_path, mpi_comm)
	...
subroutine, public	cp2k_destroy_force_env (env_id)
	...
subroutine, public	cp2k_set_positions (env_id, new_pos, n_el)
	...
subroutine, public	cp2k_set_velocities (env_id, new_vel, n_el)
	...
subroutine, public	cp2k_set_cell (env_id, new_cell)
	...
subroutine, public	cp2k_get_result (env_id, description, result, n_el)
	...
subroutine, public	cp2k_get_natom (env_id, natom)
	...
subroutine, public	cp2k_get_nparticle (env_id, nparticle)
	...
subroutine, public	cp2k_get_positions (env_id, pos, n_el)
	...
subroutine, public	cp2k_get_forces (env_id, force, n_el)
	...
subroutine, public	cp2k_get_stress_tensor (env_id, stress_tensor, available)
	Get the configurational stress (pressure-positive, atomic units).
subroutine, public	cp2k_get_potential_energy (env_id, e_pot)
	...
subroutine, public	cp2k_get_cell (env_id, cell)
	...
subroutine, public	cp2k_get_qmmm_cell (env_id, cell)
	...
subroutine, public	cp2k_calc_energy_force (env_id)
	...
subroutine, public	cp2k_calc_energy (env_id)
	...
subroutine, public	cp2k_get_scf_convergence (env_id, status)
	Get the last Quickstep SCF convergence status, including outer loops.
subroutine, public	cp2k_run_input (input_file_path, output_file_path)
	...
subroutine, public	cp2k_run_input_comm (input_file_path, output_file_path, mpi_comm)
	...
subroutine, public	cp2k_transport_set_callback (f_env_id, func_ptr)
	Gets a function pointer pointing to a routine defined in C/C++ and passes it to the transport environment in force environment.
integer(c_int) function, public	cp2k_active_space_get_mo_count (f_env_id)
	Get the number of molecular orbitals.
integer(c_long) function, public	cp2k_active_space_get_fock_sub (f_env_id, buf, buf_len)
	Get the active space Fock sub-matrix (as a full matrix).
integer(c_long) function, public	cp2k_active_space_get_eri_nze_count (f_env_id)
	Get the number of non-zero elements of the ERI.
integer(c_long) function, public	cp2k_active_space_get_eri (f_env_id, buf_coords, buf_coords_len, buf_values, buf_values_len)
	Get the electron repulsion integrals (as a sparse tensor).

Detailed Description

CP2K C/C++ interface.

History

12.2012 created [Hossein Bani-Hashemian] 04.2016 restructured [Hossein Bani-Hashemian, Ole Schuett] 03.2018 added Active Space functions [Tiziano Mueller]

Author

Mohammad Hossein Bani-Hashemian

Function/Subroutine Documentation

cp2k_get_version()

subroutine, public libcp2k::cp2k_get_version	(	character(len=1, kind=c_char), dimension(*), intent(out)	version_str,
		integer(c_int), value	str_length )

...

Parameters

version_str	...
str_length	...

Definition at line 83 of file libcp2k.F.

cp2k_init()

subroutine, public libcp2k::cp2k_init

(

void

)

...

Definition at line 103 of file libcp2k.F.

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cp2k_init_without_mpi()

subroutine, public libcp2k::cp2k_init_without_mpi

(

void

)

...

Definition at line 113 of file libcp2k.F.

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cp2k_init_without_mpi_comm()

subroutine, public libcp2k::cp2k_init_without_mpi_comm

(

integer(c_int), value

mpi_comm

)

...

Parameters

mpi_comm

...

Definition at line 124 of file libcp2k.F.

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cp2k_finalize()

subroutine, public libcp2k::cp2k_finalize

(

void

)

...

Definition at line 138 of file libcp2k.F.

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cp2k_finalize_without_mpi()

subroutine, public libcp2k::cp2k_finalize_without_mpi

(

void

)

...

Definition at line 148 of file libcp2k.F.

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cp2k_create_force_env()

subroutine, public libcp2k::cp2k_create_force_env	(	integer(c_int), intent(out)	new_env_id,
		character(len=1, kind=c_char), dimension(*), intent(in)	input_file_path,
		character(len=1, kind=c_char), dimension(*), intent(in)	output_file_path )

...

Parameters

new_env_id	...
input_file_path	...
output_file_path	...

Definition at line 161 of file libcp2k.F.

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cp2k_create_force_env_comm()

subroutine, public libcp2k::cp2k_create_force_env_comm	(	integer(c_int), intent(out)	new_env_id,
		character(len=1, kind=c_char), dimension(*), intent(in)	input_file_path,
		character(len=1, kind=c_char), dimension(*), intent(in)	output_file_path,
		integer(c_int), value	mpi_comm )

...

Parameters

new_env_id	...
input_file_path	...
output_file_path	...
mpi_comm	...

Definition at line 187 of file libcp2k.F.

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cp2k_destroy_force_env()

subroutine, public libcp2k::cp2k_destroy_force_env

(

integer(c_int), value

env_id

)

...

Parameters

env_id

...

Definition at line 213 of file libcp2k.F.

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cp2k_set_positions()

subroutine, public libcp2k::cp2k_set_positions	(	integer(c_int), value	env_id,
		real(c_double), dimension(1:n_el), intent(in)	new_pos,
		integer(c_int), value	n_el )

...

Parameters

env_id	...
new_pos	...
n_el	...

Definition at line 228 of file libcp2k.F.

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cp2k_set_velocities()

subroutine, public libcp2k::cp2k_set_velocities	(	integer(c_int), value	env_id,
		real(c_double), dimension(1:n_el), intent(in)	new_vel,
		integer(c_int), value	n_el )

...

Parameters

env_id	...
new_vel	...
n_el	...

Definition at line 244 of file libcp2k.F.

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cp2k_set_cell()

subroutine, public libcp2k::cp2k_set_cell	(	integer(c_int), value	env_id,
		real(c_double), dimension(3, 3), intent(in)	new_cell )

...

Parameters

env_id	...
new_cell	...

Definition at line 259 of file libcp2k.F.

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cp2k_get_result()

subroutine, public libcp2k::cp2k_get_result	(	integer(c_int), value	env_id,
		character(len=1, kind=c_char), dimension(*), intent(in)	description,
		real(c_double), dimension(1:n_el), intent(out)	result,
		integer(c_int), value	n_el )

...

Parameters

env_id	...
description	...
RESULT	...
n_el	...

Definition at line 276 of file libcp2k.F.

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cp2k_get_natom()

subroutine, public libcp2k::cp2k_get_natom	(	integer(c_int), value	env_id,
		integer(c_int), intent(out)	natom )

...

Parameters

env_id	...
natom	...

Definition at line 297 of file libcp2k.F.

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cp2k_get_nparticle()

subroutine, public libcp2k::cp2k_get_nparticle	(	integer(c_int), value	env_id,
		integer(c_int), intent(out)	nparticle )

...

Parameters

env_id	...
nparticle	...

Definition at line 312 of file libcp2k.F.

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cp2k_get_positions()

subroutine, public libcp2k::cp2k_get_positions	(	integer(c_int), value	env_id,
		real(c_double), dimension(1:n_el), intent(out)	pos,
		integer(c_int), value	n_el )

...

Parameters

env_id	...
pos	...
n_el	...

Definition at line 328 of file libcp2k.F.

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cp2k_get_forces()

subroutine, public libcp2k::cp2k_get_forces	(	integer(c_int), value	env_id,
		real(c_double), dimension(1:n_el), intent(out)	force,
		integer(c_int), value	n_el )

...

Parameters

env_id	...
force	...
n_el	...

Definition at line 344 of file libcp2k.F.

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cp2k_get_stress_tensor()

subroutine, public libcp2k::cp2k_get_stress_tensor	(	integer(c_int), value	env_id,
		real(c_double), dimension(3, 3), intent(out)	stress_tensor,
		integer(c_int), intent(out)	available )

Get the configurational stress (pressure-positive, atomic units).

Parameters

env_id	Force environment ID
stress_tensor	Column-major 3x3 tensor
available	1 if stress was enabled in the input, otherwise 0 (tensor is zero).

Definition at line 360 of file libcp2k.F.

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cp2k_get_potential_energy()

subroutine, public libcp2k::cp2k_get_potential_energy	(	integer(c_int), value	env_id,
		real(c_double), intent(out)	e_pot )

...

Parameters

env_id	...
e_pot	...

Definition at line 378 of file libcp2k.F.

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cp2k_get_cell()

subroutine, public libcp2k::cp2k_get_cell	(	integer(c_int), value	env_id,
		real(c_double), dimension(3, 3), intent(out)	cell )

...

Parameters

env_id	...
cell	...

Definition at line 393 of file libcp2k.F.

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cp2k_get_qmmm_cell()

subroutine, public libcp2k::cp2k_get_qmmm_cell	(	integer(c_int), value	env_id,
		real(c_double), dimension(3, 3), intent(out)	cell )

...

Parameters

env_id	...
cell	...

Definition at line 408 of file libcp2k.F.

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cp2k_calc_energy_force()

subroutine, public libcp2k::cp2k_calc_energy_force

(

integer(c_int), value

env_id

)

...

Parameters

env_id

...

Definition at line 422 of file libcp2k.F.

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cp2k_calc_energy()

subroutine, public libcp2k::cp2k_calc_energy

(

integer(c_int), value

env_id

)

...

Parameters

env_id

...

Definition at line 435 of file libcp2k.F.

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cp2k_get_scf_convergence()

subroutine, public libcp2k::cp2k_get_scf_convergence	(	integer(c_int), value	env_id,
		integer(c_int), intent(out)	status )

Get the last Quickstep SCF convergence status, including outer loops.

Parameters

env_id	force environment handle
status	-1: unavailable, 0: not converged, 1: converged

Definition at line 449 of file libcp2k.F.

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cp2k_run_input()

subroutine, public libcp2k::cp2k_run_input	(	character(len=1, kind=c_char), dimension(*), intent(in)	input_file_path,
		character(len=1, kind=c_char), dimension(*), intent(in)	output_file_path )

...

Parameters

input_file_path	...
output_file_path	...

Definition at line 473 of file libcp2k.F.

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cp2k_run_input_comm()

subroutine, public libcp2k::cp2k_run_input_comm	(	character(len=1, kind=c_char), dimension(*), intent(in)	input_file_path,
		character(len=1, kind=c_char), dimension(*), intent(in)	output_file_path,
		integer(c_int), value	mpi_comm )

...

Parameters

input_file_path	...
output_file_path	...
mpi_comm	...

Definition at line 485 of file libcp2k.F.

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cp2k_transport_set_callback()

subroutine, public libcp2k::cp2k_transport_set_callback	(	integer(c_int), value	f_env_id,
		type(c_funptr), value	func_ptr )

Gets a function pointer pointing to a routine defined in C/C++ and passes it to the transport environment in force environment.

Parameters

f_env_id	the force env id
func_ptr	the function pointer

History

12.2012 created [Hossein Bani-Hashemian]

Author

Mohammad Hossein Bani-Hashemian

Definition at line 522 of file libcp2k.F.

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cp2k_active_space_get_mo_count()

integer(c_int) function, public libcp2k::cp2k_active_space_get_mo_count

(

integer(c_int), value

f_env_id

)

Get the number of molecular orbitals.

Parameters

f_env_id

the force env id

Returns

The number of elements or -1 if unavailable

Author

Tiziano Mueller

Definition at line 545 of file libcp2k.F.

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cp2k_active_space_get_fock_sub()

integer(c_long) function, public libcp2k::cp2k_active_space_get_fock_sub	(	integer(c_int), value	f_env_id,
		real(c_double), dimension(0:buf_len-1), intent(out)	buf,
		integer(c_long), value	buf_len )

Get the active space Fock sub-matrix (as a full matrix).

Parameters

f_env_id	the force env id
buf	C array to write the data to
buf_len	The length of the C array to write the data to (must be at least mo_count^2)

Returns

The number of elements written or -1 if unavailable or buffer too small

Author

Tiziano Mueller

Definition at line 582 of file libcp2k.F.

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cp2k_active_space_get_eri_nze_count()

integer(c_long) function, public libcp2k::cp2k_active_space_get_eri_nze_count

(

integer(c_int), value

f_env_id

)

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

Parameters

f_env_id

the force env id

Returns

The number of elements or -1 if unavailable

Author

Tiziano Mueller

Definition at line 636 of file libcp2k.F.

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cp2k_active_space_get_eri()

integer(c_long) function, public libcp2k::cp2k_active_space_get_eri	(	integer(c_int), intent(in), value	f_env_id,
		integer(c_int), dimension(1:buf_coords_len), intent(out), target	buf_coords,
		integer(c_long), intent(in), value	buf_coords_len,
		real(c_double), dimension(1:buf_values_len), intent(out), target	buf_values,
		integer(c_long), intent(in), value	buf_values_len )

Get the electron repulsion integrals (as a sparse tensor).

Parameters

f_env_id	the force env id
buf_coords	C array to write the indizes (i,j,k,l) to
buf_coords_len	size of the buffer, must be at least 4*nze_count
buf_values	C array to write the values to
buf_values_len	size of the buffer, must be at least nze_count

Returns

The number of elements written or -1 if unavailable or buffer too small

Author

Tiziano Mueller

Definition at line 674 of file libcp2k.F.

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