eeq_method Module Reference

Calculation of charge equilibration method. More...

Functions/Subroutines
subroutine, public	eeq_print (qs_env, iounit, print_level, ext)
	...
subroutine, public	eeq_charges (qs_env, charges, eeq_sparam, eeq_model, enshift_type)
	...
subroutine, public	eeq_forces (qs_env, charges, dcharges, gradient, stress, eeq_sparam, eeq_model, enshift_type, response_only)
	...
subroutine, public	eeq_solver (charges, lambda, eeq_energy, particle_set, kind_of, cell, chia, gam, gab, para_env, blacs_env, dft_control, eeq_sparam, totalcharge, ewald, ewald_env, ewald_pw, iounit)
	...
subroutine, public	eeq_efield_energy (qs_env, charges, ef_energy)
	...
subroutine, public	eeq_efield_pot (qs_env, efr)
	...
subroutine, public	eeq_efield_force_loc (qs_env, charges, qlag)
	...
subroutine, public	eeq_efield_force_periodic (qs_env, charges, qlag)
	...

Detailed Description

Calculation of charge equilibration method.

Author

JGH

Function/Subroutine Documentation

eeq_print()

subroutine, public eeq_method::eeq_print	(	type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	iounit,
		integer, intent(in)	print_level,
		logical, intent(in)	ext
	)

...

Parameters

qs_env	...
iounit	...
print_level	...
ext	...

Definition at line 123 of file eeq_method.F.

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eeq_charges()

subroutine, public eeq_method::eeq_charges	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:), intent(inout)	charges,
		type(eeq_solver_type), intent(in)	eeq_sparam,
		integer, intent(in)	eeq_model,
		integer, intent(in)	enshift_type
	)

...

Parameters

qs_env	...
charges	...
eeq_sparam	...
eeq_model	...
enshift_type	...

Definition at line 189 of file eeq_method.F.

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eeq_forces()

subroutine, public eeq_method::eeq_forces	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:), intent(in)	charges,
		real(kind=dp), dimension(:), intent(in)	dcharges,
		real(kind=dp), dimension(:, :), intent(inout)	gradient,
		real(kind=dp), dimension(3, 3), intent(inout)	stress,
		type(eeq_solver_type), intent(in)	eeq_sparam,
		integer, intent(in)	eeq_model,
		integer, intent(in)	enshift_type,
		logical, intent(in)	response_only
	)

...

Parameters

qs_env	...
charges	...
dcharges	...
gradient	...
stress	...
eeq_sparam	...
eeq_model	...
enshift_type	...
response_only	...

Definition at line 336 of file eeq_method.F.

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eeq_solver()

subroutine, public eeq_method::eeq_solver	(	real(kind=dp), dimension(:), intent(inout)	charges,
		real(kind=dp), intent(inout)	lambda,
		real(kind=dp), intent(inout)	eeq_energy,
		type(particle_type), dimension(:), intent(in)	particle_set,
		integer, dimension(:), intent(in)	kind_of,
		type(cell_type), pointer	cell,
		real(kind=dp), dimension(:), intent(in)	chia,
		real(kind=dp), dimension(:), intent(in)	gam,
		real(kind=dp), dimension(:, :), intent(in)	gab,
		type(mp_para_env_type), pointer	para_env,
		type(cp_blacs_env_type), pointer	blacs_env,
		type(dft_control_type), pointer	dft_control,
		type(eeq_solver_type), intent(in)	eeq_sparam,
		real(kind=dp), intent(in), optional	totalcharge,
		logical, intent(in), optional	ewald,
		type(ewald_environment_type), optional, pointer	ewald_env,
		type(ewald_pw_type), optional, pointer	ewald_pw,
		integer, intent(in), optional	iounit
	)

...

Parameters

charges	...
lambda	...
eeq_energy	...
particle_set	...
kind_of	...
cell	...
chia	...
gam	...
gab	...
para_env	...
blacs_env	...
dft_control	...
eeq_sparam	...
totalcharge	...
ewald	...
ewald_env	...
ewald_pw	...
iounit	...

Definition at line 750 of file eeq_method.F.

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eeq_efield_energy()

subroutine, public eeq_method::eeq_efield_energy	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:), intent(in)	charges,
		real(kind=dp), intent(out)	ef_energy
	)

...

Parameters

qs_env	...
charges	...
ef_energy	...

Definition at line 1514 of file eeq_method.F.

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eeq_efield_pot()

subroutine, public eeq_method::eeq_efield_pot	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:), intent(inout)	efr
	)

...

Parameters

qs_env	...
efr	...

Definition at line 1600 of file eeq_method.F.

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eeq_efield_force_loc()

subroutine, public eeq_method::eeq_efield_force_loc	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:), intent(in)	charges,
		real(kind=dp), dimension(:), intent(in)	qlag
	)

...

Parameters

qs_env	...
charges	...
qlag	...

Definition at line 1729 of file eeq_method.F.

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eeq_efield_force_periodic()

subroutine, public eeq_method::eeq_efield_force_periodic	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:), intent(in)	charges,
		real(kind=dp), dimension(:), intent(in)	qlag
	)

...

Parameters

qs_env	...
charges	...
qlag	...

Definition at line 1778 of file eeq_method.F.

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