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Module `cp2k_driver_module` in file cp2k_driver.f95

Subsections

Purpose
Usage
Uses
Module variables
Type spline_pot
- Elements
Type param_dft_nml
- Elements
Type param_mm_forcefield_nml
- Elements
Type param_mm_ewald_nml
- Elements
Type param_qmmm_nml
- Elements
Type param_global_nml
- Elements
Type param_md_nml
- Elements
Type working_env
- Elements
Type param_cp2k
- Elements
Interface finalise
Interface get_qm_list
Subroutine param_initialise
Subroutine create_centred_qmcore
Subroutine print_qm_region
Subroutine construct_buffer_origin
Subroutine read_list_file
Subroutine go_cp2k
Subroutine construct_buffer_RADIUS
Subroutine read_qmlist
Subroutine check_neighbour_numbers
Subroutine calc_topology
Subroutine delete_metal_connects
Subroutine delete_bond
Subroutine write_cp2k_input_files
Subroutine write_cp2k_pdb_file
Subroutine write_cp2k_input_file
Subroutine read_cp2k_forces
Subroutine read_convert_back_pos
Subroutine QUIP_combine_forces
Subroutine energy_conversion
Subroutine force_conversion
Subroutine velocity_conversion
Subroutine velocity_conversion_rev
Function extend_qmlist
Function get_property
Function num_of_bonds
Function check_qmlist_change
Function spline_force
Function real_feq2
Function matrix_feq2

gabor 2009-06-30