qmmm_tb_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qmmm_tb_methods
	TB methods used with QMMM.

Functions/Subroutines
subroutine, public	qmmm_tb_methods::build_tb_qmmm_matrix (qs_env, qmmm_env, particles_mm, mm_cell, para_env)
	Constructs the 1-el DFTB hamiltonian.
subroutine, public	qmmm_tb_methods::build_tb_qmmm_matrix_zero (qs_env, para_env)
	Constructs an empty 1-el DFTB hamiltonian.
subroutine, public	qmmm_tb_methods::build_tb_qmmm_matrix_pc (qs_env, qmmm_env, particles_mm, mm_cell, para_env)
	Constructs the 1-el DFTB hamiltonian.
subroutine, public	qmmm_tb_methods::build_tb_qmmm_matrix_gauss (qs_env, qmmm_env, particles_mm, mm_cell, para_env)
	Constructs the tight-binding QM/MM Hamiltonian for Gaussian MM charges.
subroutine, public	qmmm_tb_methods::deriv_tb_qmmm_matrix (qs_env, qmmm_env, particles_mm, mm_cell, para_env, calc_force, forces, forces_added_charges)
	Constructs the derivative w.r.t. 1-el DFTB hamiltonian QMMM terms.
subroutine, public	qmmm_tb_methods::deriv_tb_qmmm_matrix_pc (qs_env, qmmm_env, particles_mm, mm_cell, para_env, calc_force, forces, forces_added_charges)
	Constructs the derivative w.r.t. 1-el DFTB hamiltonian QMMM terms.
subroutine, public	qmmm_tb_methods::deriv_tb_qmmm_matrix_gauss (qs_env, qmmm_env, particles_mm, mm_cell, para_env, calc_force, forces, forces_added_charges)
	Constructs tight-binding QM/MM derivatives for Gaussian MM charges.

Variables
real(dp), parameter	qmmm_tb_methods::rtiny = 1.e-10_dp
real(dp), parameter	qmmm_tb_methods::eta_mm = 0.47_dp
real(dp), parameter	qmmm_tb_methods::ddrmm = 0.0001_dp
integer, parameter	qmmm_tb_methods::pot_tb_nonperiodic = 0
integer, parameter	qmmm_tb_methods::pot_tb_short_range = 1
integer, parameter	qmmm_tb_methods::pot_ewald_short_range = 2
integer, parameter	qmmm_tb_methods::pot_gauss_nonperiodic = 3
integer, parameter	qmmm_tb_methods::pot_gauss_short_range = 4