libcp2k.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Modules
module	libcp2k
	CP2K C/C++ interface.

Functions/Subroutines
subroutine, public	libcp2k::cp2k_get_version (version_str, str_length)
	...
subroutine, public	libcp2k::cp2k_init ()
	...
subroutine, public	libcp2k::cp2k_init_without_mpi ()
	...
subroutine, public	libcp2k::cp2k_init_without_mpi_comm (mpi_comm)
	...
subroutine, public	libcp2k::cp2k_finalize ()
	...
subroutine, public	libcp2k::cp2k_finalize_without_mpi ()
	...
subroutine, public	libcp2k::cp2k_create_force_env (new_env_id, input_file_path, output_file_path)
	...
subroutine, public	libcp2k::cp2k_create_force_env_comm (new_env_id, input_file_path, output_file_path, mpi_comm)
	...
subroutine, public	libcp2k::cp2k_destroy_force_env (env_id)
	...
subroutine, public	libcp2k::cp2k_set_positions (env_id, new_pos, n_el)
	...
subroutine, public	libcp2k::cp2k_set_velocities (env_id, new_vel, n_el)
	...
subroutine, public	libcp2k::cp2k_set_cell (env_id, new_cell)
	...
subroutine, public	libcp2k::cp2k_get_result (env_id, description, result, n_el)
	...
subroutine, public	libcp2k::cp2k_get_natom (env_id, natom)
	...
subroutine, public	libcp2k::cp2k_get_nparticle (env_id, nparticle)
	...
subroutine, public	libcp2k::cp2k_get_positions (env_id, pos, n_el)
	...
subroutine, public	libcp2k::cp2k_get_forces (env_id, force, n_el)
	...
subroutine, public	libcp2k::cp2k_get_potential_energy (env_id, e_pot)
	...
subroutine, public	libcp2k::cp2k_get_cell (env_id, cell)
	...
subroutine, public	libcp2k::cp2k_get_qmmm_cell (env_id, cell)
	...
subroutine, public	libcp2k::cp2k_calc_energy_force (env_id)
	...
subroutine, public	libcp2k::cp2k_calc_energy (env_id)
	...
subroutine, public	libcp2k::cp2k_run_input (input_file_path, output_file_path)
	...
subroutine, public	libcp2k::cp2k_run_input_comm (input_file_path, output_file_path, mpi_comm)
	...
subroutine, public	libcp2k::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	libcp2k::cp2k_active_space_get_mo_count (f_env_id)
	Get the number of molecular orbitals.
integer(c_long) function, public	libcp2k::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	libcp2k::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	libcp2k::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)