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, exclude, cn_max)
	...

subroutine, public	eeq_forces (qs_env, charges, dcharges, gradient, stress, eeq_sparam, eeq_model, enshift_type, response_only, exclude, cn_max)
	...

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, qs_env)
	...

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)
	...

Variables
real(kind=dp), dimension(1:maxelem), parameter	rcov = [ 0.32_dp, 0.46_dp, 1.20_dp, 0.94_dp, 0.77_dp, 0.75_dp, 0.71_dp, 0.63_dp, 0.64_dp, 0.67_dp, 1.40_dp, 1.25_dp, 1.13_dp, 1.04_dp, 1.10_dp, 1.02_dp, 0.99_dp, 0.96_dp, 1.76_dp, 1.54_dp, 1.33_dp, 1.22_dp, 1.21_dp, 1.10_dp, 1.07_dp, 1.04_dp, 1.00_dp, 0.99_dp, 1.01_dp, 1.09_dp, 1.12_dp, 1.09_dp, 1.15_dp, 1.10_dp, 1.14_dp, 1.17_dp, 1.89_dp, 1.67_dp, 1.47_dp, 1.39_dp, 1.32_dp, 1.24_dp, 1.15_dp, 1.13_dp, 1.13_dp, 1.08_dp, 1.15_dp, 1.23_dp, 1.28_dp, 1.26_dp, 1.26_dp, 1.23_dp, 1.32_dp, 1.31_dp, 2.09_dp, 1.76_dp, 1.62_dp, 1.47_dp, 1.58_dp, 1.57_dp, 1.56_dp, 1.55_dp, 1.51_dp, 1.52_dp, 1.51_dp, 1.50_dp, 1.49_dp, 1.49_dp, 1.48_dp, 1.53_dp, 1.46_dp, 1.37_dp, 1.31_dp, 1.23_dp, 1.18_dp, 1.16_dp, 1.11_dp, 1.12_dp, 1.13_dp, 1.32_dp, 1.30_dp, 1.30_dp, 1.36_dp, 1.31_dp, 1.38_dp, 1.42_dp]

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 134 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,
		logical, dimension(:), intent(in), optional	exclude,
		real(kind=dp), intent(in), optional	cn_max
	)

...

Parameters

qs_env	...
charges	...
eeq_sparam	...
eeq_model	...
enshift_type	...
exclude	...
cn_max	...

Definition at line 202 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,
		logical, dimension(:), intent(in), optional	exclude,
		real(kind=dp), intent(in), optional	cn_max
	)

...

Parameters

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

Definition at line 386 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), pointer	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,
		type(qs_environment_type), optional, pointer	qs_env
	)

...

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	...
qs_env	environment used to build the sparse real-space neighbor list

Definition at line 831 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 2102 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 2188 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 2317 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 2366 of file eeq_method.F.

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Variable Documentation

◆ rcov

real(kind=dp), dimension(1:maxelem), parameter eeq_method::rcov = [ 0.32_dp, 0.46_dp, 1.20_dp, 0.94_dp, 0.77_dp, 0.75_dp, 0.71_dp, 0.63_dp, 0.64_dp, 0.67_dp, 1.40_dp, 1.25_dp, 1.13_dp, 1.04_dp, 1.10_dp, 1.02_dp, 0.99_dp, 0.96_dp, 1.76_dp, 1.54_dp, 1.33_dp, 1.22_dp, 1.21_dp, 1.10_dp, 1.07_dp, 1.04_dp, 1.00_dp, 0.99_dp, 1.01_dp, 1.09_dp, 1.12_dp, 1.09_dp, 1.15_dp, 1.10_dp, 1.14_dp, 1.17_dp, 1.89_dp, 1.67_dp, 1.47_dp, 1.39_dp, 1.32_dp, 1.24_dp, 1.15_dp, 1.13_dp, 1.13_dp, 1.08_dp, 1.15_dp, 1.23_dp, 1.28_dp, 1.26_dp, 1.26_dp, 1.23_dp, 1.32_dp, 1.31_dp, 2.09_dp, 1.76_dp, 1.62_dp, 1.47_dp, 1.58_dp, 1.57_dp, 1.56_dp, 1.55_dp, 1.51_dp, 1.52_dp, 1.51_dp, 1.50_dp, 1.49_dp, 1.49_dp, 1.48_dp, 1.53_dp, 1.46_dp, 1.37_dp, 1.31_dp, 1.23_dp, 1.18_dp, 1.16_dp, 1.11_dp, 1.12_dp, 1.13_dp, 1.32_dp, 1.30_dp, 1.30_dp, 1.36_dp, 1.31_dp, 1.38_dp, 1.42_dp]

Definition at line 109 of file eeq_method.F.

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ eeq_print()

◆ eeq_charges()

◆ eeq_forces()

◆ eeq_solver()

◆ eeq_efield_energy()

◆ eeq_efield_pot()

◆ eeq_efield_force_loc()

◆ eeq_efield_force_periodic()

Variable Documentation

◆ rcov