qmmm_image_charge Module Reference

Routines for image charge calculation within QM/MM. More...

Functions/Subroutines
subroutine, public	calculate_image_pot (v_hartree_rspace, rho_hartree_gspace, energy, qmmm_env, qs_env)
	determines coefficients by solving image_matrix*coeff=-pot_const by Gaussian elimination or in an iterative fashion and calculates image/metal potential with these coefficients
subroutine, public	integrate_potential_devga_rspace (potential, coeff, forces, qmmm_env, qs_env)
	calculates the image forces on the MM atoms
subroutine, public	conditional_calc_image_matrix (qs_env, qmmm_env)
	calculate image matrix T depending on constraints on image atoms in case coefficients are estimated not iteratively
subroutine, public	add_image_pot_to_hartree_pot (v_hartree, v_metal, qs_env)
	Add potential of metal (image charge pot) to Hartree Potential.
subroutine, public	print_image_coefficients (image_coeff, qs_env)
	Print image coefficients.

Detailed Description

Routines for image charge calculation within QM/MM.

History

12.2011 created

Author

Dorothea Golze

Function/Subroutine Documentation

calculate_image_pot()

subroutine, public qmmm_image_charge::calculate_image_pot	(	type(pw_r3d_rs_type), intent(in)	v_hartree_rspace,
		type(pw_c1d_gs_type), intent(in)	rho_hartree_gspace,
		type(qs_energy_type), pointer	energy,
		type(qmmm_env_qm_type), pointer	qmmm_env,
		type(qs_environment_type), pointer	qs_env
	)

determines coefficients by solving image_matrix*coeff=-pot_const by Gaussian elimination or in an iterative fashion and calculates image/metal potential with these coefficients

Parameters

v_hartree_rspace	Hartree potential in real space
rho_hartree_gspace	Kohn Sham density in reciprocal space
energy	structure where energies are stored
qmmm_env	qmmm environment
qs_env	qs environment

Definition at line 95 of file qmmm_image_charge.F.

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integrate_potential_devga_rspace()

subroutine, public qmmm_image_charge::integrate_potential_devga_rspace	(	type(pw_r3d_rs_type), intent(in)	potential,
		real(kind=dp), dimension(:), pointer	coeff,
		real(kind=dp), dimension(:, :), pointer	forces,
		type(qmmm_env_qm_type), pointer	qmmm_env,
		type(qs_environment_type), pointer	qs_env
	)

calculates the image forces on the MM atoms

Parameters

potential	any potential, in this case: Hartree potential
coeff	expansion coefficients of the image charge density, i.e. rho_metal=sum_a c_a*g_a
forces	structure storing the force contribution of the image charges for the metal (MM) atoms
qmmm_env	qmmm environment
qs_env	qs environment

Definition at line 451 of file qmmm_image_charge.F.

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conditional_calc_image_matrix()

subroutine, public qmmm_image_charge::conditional_calc_image_matrix	(	type(qs_environment_type), pointer	qs_env,
		type(qmmm_env_qm_type), pointer	qmmm_env
	)

calculate image matrix T depending on constraints on image atoms in case coefficients are estimated not iteratively

Parameters

qs_env	qs environment
qmmm_env	qmmm environment

Definition at line 574 of file qmmm_image_charge.F.

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add_image_pot_to_hartree_pot()

subroutine, public qmmm_image_charge::add_image_pot_to_hartree_pot	(	type(pw_r3d_rs_type), intent(inout)	v_hartree,
		type(pw_r3d_rs_type), intent(in)	v_metal,
		type(qs_environment_type), pointer	qs_env
	)

Add potential of metal (image charge pot) to Hartree Potential.

Parameters

v_hartree	Hartree potential (in real space)
v_metal	potential generated by rho_metal (in real space)
qs_env	qs environment

Definition at line 918 of file qmmm_image_charge.F.

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print_image_coefficients()

subroutine, public qmmm_image_charge::print_image_coefficients	(	real(kind=dp), dimension(:), pointer	image_coeff,
		type(qs_environment_type), pointer	qs_env
	)

Print image coefficients.

Parameters

image_coeff	expansion coefficients of the image charge density
qs_env	qs environment

Definition at line 1143 of file qmmm_image_charge.F.

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