#include "cp_common_uses.h"
Include dependency graph for input_cp2k_mm.f90:
Go to the source code of this file.
Namespaces | |
| namespace | input_cp2k_mm |
creates the mm section of the input | |
Functions | |
| subroutine, public | input_cp2k_mm::create_mm_section (section, error) |
| Create the input section for FIST.. Come on.. Let's get woohooo. | |
| subroutine | input_cp2k_mm::create_print_mm_section (section, error) |
| Create the print mm section. | |
| subroutine | input_cp2k_mm::create_forcefield_section (section, error) |
| Create the forcefield section. This section is useful to set up the proper force_field for FIST calculations. | |
| subroutine | input_cp2k_mm::create_SPLINE_section (section, error) |
| This section specifies the parameters for the splines. | |
| subroutine | input_cp2k_mm::create_TORSION_section (section, error) |
| This section specifies the torsion of the MM atoms. | |
| subroutine | input_cp2k_mm::create_IMPROPER_section (section, error) |
| This section specifies the improper torsion of the MM atoms. | |
| subroutine | input_cp2k_mm::create_OPBEND_section (section, error) |
| This section specifies the out of plane bend of the MM atoms. | |
| subroutine | input_cp2k_mm::create_BEND_section (section, error) |
| This section specifies the bend of the MM atoms. | |
| subroutine | input_cp2k_mm::create_BOND_section (section, label, error) |
| This section specifies the bond of the MM atoms. | |
| subroutine | input_cp2k_mm::create_charges_section (section, error) |
| This section specifies the charge of the MM atoms. | |
| subroutine | input_cp2k_mm::create_charge_section (section, error) |
| This section specifies the charge of the MM atoms. | |
| subroutine | input_cp2k_mm::create_quadrupole_section (section, error) |
| This section specifies the isotropic polarizability of the MM atoms. | |
| subroutine | input_cp2k_mm::create_dipole_section (section, error) |
| This section specifies the isotropic polarizability of the MM atoms. | |
| subroutine | input_cp2k_mm::create_damping_section (section, error) |
| This section specifies the idamping parameters for polarizable atoms. | |
| subroutine | input_cp2k_mm::create_shell_section (section, error) |
| This section specifies the charge of the MM atoms. | |
| subroutine, public | input_cp2k_mm::create_NONBONDED14_section (section, error) |
| This section specifies the input parameters for 1-4 NON-BONDED Interactions. | |
| subroutine | input_cp2k_mm::create_NONBONDED_section (section, error) |
| This section specifies the input parameters for 1-4 NON-BONDED Interactions. | |
| subroutine, public | input_cp2k_mm::create_neighbor_lists_section (section, error) |
| This section specifies the input parameters for generation of neighbor lists. | |
| subroutine, public | input_cp2k_mm::create_GENPOT_section (section, error) |
| This section specifies the input parameters for a generic potential form. | |
| subroutine | input_cp2k_mm::create_EAM_section (section, error) |
| This section specifies the input parameters for EAM potential type. | |
| subroutine, public | input_cp2k_mm::create_LJ_section (section, error) |
| This section specifies the input parameters for Lennard-Jones potential type. | |
| subroutine, public | input_cp2k_mm::create_Williams_section (section, error) |
| This section specifies the input parameters for Williams potential type. | |
| subroutine, public | input_cp2k_mm::create_Goodwin_section (section, error) |
| This section specifies the input parameters for Goodwin potential type. | |
| subroutine | input_cp2k_mm::create_ipbv_section (section, error) |
| This section specifies the input parameters for IPBV potential type. | |
| subroutine | input_cp2k_mm::create_BMHFT_section (section, error) |
| This section specifies the input parameters for BMHFT potential type. | |
| subroutine | input_cp2k_mm::create_BMHFTD_section (section, error) |
| This section specifies the input parameters for BMHFTD potential type. | |
| subroutine, public | input_cp2k_mm::create_Buck4r_section (section, error) |
| This section specifies the input parameters for Buckingham 4 ranges potential type. | |
| subroutine, public | input_cp2k_mm::create_Buckmorse_section (section, error) |
| This section specifies the input parameters for Buckingham + Morse potential type. | |
| subroutine | input_cp2k_mm::create_Tersoff_section (section, error) |
| This section specifies the input parameters for Tersoff potential type (Tersoff, J. PRB 39(8), 5566, 1989) | |
| subroutine | input_cp2k_mm::create_Siepmann_section (section, error) |
| This section specifies the input parameters for Siepmann-Sprik potential type (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995) | |
| subroutine, public | input_cp2k_mm::create_dipoles_section (print_key, label, print_level, error) |
| creates the input section for the qs part | |
Variables | |
| LOGICAL, parameter, private | input_cp2k_mm::debug_this_module = .TRUE. |
| CHARACTER(len=*), parameter, private | input_cp2k_mm::moduleN = 'input_cp2k_mm' |
