qmmm_tb_methods Module Reference

TB methods used with QMMM. More...

Functions/Subroutines
subroutine, public	build_tb_qmmm_matrix (qs_env, qmmm_env, particles_mm, mm_cell, para_env)
	Constructs the 1-el DFTB hamiltonian.
subroutine, public	build_tb_qmmm_matrix_zero (qs_env, para_env)
	Constructs an empty 1-el DFTB hamiltonian.
subroutine, public	build_tb_qmmm_matrix_pc (qs_env, qmmm_env, particles_mm, mm_cell, para_env)
	Constructs the 1-el DFTB hamiltonian.
subroutine, public	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	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	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	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	rtiny = 1.e-10_dp
real(dp), parameter	eta_mm = 0.47_dp
real(dp), parameter	ddrmm = 0.0001_dp
integer, parameter	pot_tb_nonperiodic = 0
integer, parameter	pot_tb_short_range = 1
integer, parameter	pot_ewald_short_range = 2
integer, parameter	pot_gauss_nonperiodic = 3
integer, parameter	pot_gauss_short_range = 4

Detailed Description

TB methods used with QMMM.

Author

JGH

Function/Subroutine Documentation

build_tb_qmmm_matrix()

subroutine, public qmmm_tb_methods::build_tb_qmmm_matrix	(	type(qs_environment_type), pointer	qs_env,
		type(qmmm_env_qm_type), pointer	qmmm_env,
		type(particle_type), dimension(:), pointer	particles_mm,
		type(cell_type), pointer	mm_cell,
		type(mp_para_env_type), pointer	para_env
	)

Constructs the 1-el DFTB hamiltonian.

Parameters

qs_env	...
qmmm_env	...
particles_mm	...
mm_cell	...
para_env	...

Author

JGH 10.2014 [created]

Definition at line 107 of file qmmm_tb_methods.F.

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build_tb_qmmm_matrix_zero()

subroutine, public qmmm_tb_methods::build_tb_qmmm_matrix_zero	(	type(qs_environment_type), pointer	qs_env,
		type(mp_para_env_type), pointer	para_env
	)

Constructs an empty 1-el DFTB hamiltonian.

Parameters

qs_env	...
para_env	...

Author

JGH 10.2014 [created]

Definition at line 251 of file qmmm_tb_methods.F.

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build_tb_qmmm_matrix_pc()

subroutine, public qmmm_tb_methods::build_tb_qmmm_matrix_pc	(	type(qs_environment_type), pointer	qs_env,
		type(qmmm_env_qm_type), pointer	qmmm_env,
		type(particle_type), dimension(:), pointer	particles_mm,
		type(cell_type), pointer	mm_cell,
		type(mp_para_env_type), pointer	para_env
	)

Constructs the 1-el DFTB hamiltonian.

Parameters

qs_env	...
qmmm_env	...
particles_mm	...
mm_cell	...
para_env	...

Author

JGH 10.2014 [created]

Definition at line 317 of file qmmm_tb_methods.F.

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build_tb_qmmm_matrix_gauss()

subroutine, public qmmm_tb_methods::build_tb_qmmm_matrix_gauss	(	type(qs_environment_type), pointer	qs_env,
		type(qmmm_env_qm_type), pointer	qmmm_env,
		type(particle_type), dimension(:), pointer	particles_mm,
		type(cell_type), pointer	mm_cell,
		type(mp_para_env_type), pointer	para_env
	)

Constructs the tight-binding QM/MM Hamiltonian for Gaussian MM charges.

Parameters

qs_env	...
qmmm_env	...
particles_mm	...
mm_cell	...
para_env	...

Definition at line 338 of file qmmm_tb_methods.F.

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deriv_tb_qmmm_matrix()

subroutine, public qmmm_tb_methods::deriv_tb_qmmm_matrix	(	type(qs_environment_type), pointer	qs_env,
		type(qmmm_env_qm_type), pointer	qmmm_env,
		type(particle_type), dimension(:), pointer	particles_mm,
		type(cell_type), pointer	mm_cell,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(in), optional	calc_force,
		real(kind=dp), dimension(:, :), pointer	forces,
		real(kind=dp), dimension(:, :), pointer	forces_added_charges
	)

Constructs the derivative w.r.t. 1-el DFTB hamiltonian QMMM terms.

Parameters

qs_env	...
qmmm_env	...
particles_mm	...
mm_cell	...
para_env	...
calc_force	...
Forces	...
Forces_added_charges	...

Author

JGH 10.2014 [created]

Definition at line 659 of file qmmm_tb_methods.F.

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deriv_tb_qmmm_matrix_pc()

subroutine, public qmmm_tb_methods::deriv_tb_qmmm_matrix_pc	(	type(qs_environment_type), pointer	qs_env,
		type(qmmm_env_qm_type), pointer	qmmm_env,
		type(particle_type), dimension(:), pointer	particles_mm,
		type(cell_type), pointer	mm_cell,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(in), optional	calc_force,
		real(kind=dp), dimension(:, :), pointer	forces,
		real(kind=dp), dimension(:, :), pointer	forces_added_charges
	)

Constructs the derivative w.r.t. 1-el DFTB hamiltonian QMMM terms.

Parameters

qs_env	...
qmmm_env	...
particles_mm	...
mm_cell	...
para_env	...
calc_force	...
Forces	...
Forces_added_charges	...

Author

JGH 10.2014 [created]

Definition at line 900 of file qmmm_tb_methods.F.

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deriv_tb_qmmm_matrix_gauss()

subroutine, public qmmm_tb_methods::deriv_tb_qmmm_matrix_gauss	(	type(qs_environment_type), pointer	qs_env,
		type(qmmm_env_qm_type), pointer	qmmm_env,
		type(particle_type), dimension(:), pointer	particles_mm,
		type(cell_type), pointer	mm_cell,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(in), optional	calc_force,
		real(kind=dp), dimension(:, :), pointer	forces,
		real(kind=dp), dimension(:, :), pointer	forces_added_charges
	)

Constructs tight-binding QM/MM derivatives for Gaussian MM charges.

Parameters

qs_env	...
qmmm_env	...
particles_mm	...
mm_cell	...
para_env	...
calc_force	...
Forces	...
Forces_added_charges	...

Definition at line 927 of file qmmm_tb_methods.F.

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Variable Documentation

rtiny

real(dp), parameter qmmm_tb_methods::rtiny = 1.e-10_dp

Definition at line 77 of file qmmm_tb_methods.F.

eta_mm

real(dp), parameter qmmm_tb_methods::eta_mm = 0.47_dp

Definition at line 79 of file qmmm_tb_methods.F.

ddrmm

real(dp), parameter qmmm_tb_methods::ddrmm = 0.0001_dp

Definition at line 81 of file qmmm_tb_methods.F.

pot_tb_nonperiodic

integer, parameter qmmm_tb_methods::pot_tb_nonperiodic = 0

Definition at line 82 of file qmmm_tb_methods.F.

pot_tb_short_range

integer, parameter qmmm_tb_methods::pot_tb_short_range = 1

Definition at line 83 of file qmmm_tb_methods.F.

pot_ewald_short_range

integer, parameter qmmm_tb_methods::pot_ewald_short_range = 2

Definition at line 84 of file qmmm_tb_methods.F.

pot_gauss_nonperiodic

integer, parameter qmmm_tb_methods::pot_gauss_nonperiodic = 3

Definition at line 85 of file qmmm_tb_methods.F.

pot_gauss_short_range

integer, parameter qmmm_tb_methods::pot_gauss_short_range = 4

Definition at line 86 of file qmmm_tb_methods.F.