contains information regarding the decoupling/recoupling method of Bloechl More...

Functions/Subroutines
subroutine, public	ddapc_eval_gfunc (gfunc, w, gcut, rho_tot_g, radii)
	...

subroutine, public	build_b_vector (bv, gfunc, w, particle_set, radii, rho_tot_g, gcut)
	Computes the B vector for the solution of the linear system.

subroutine, public	build_a_matrix (am, gfunc, w, particle_set, radii, rho_tot_g, gcut, g_dot_rvec_sin, g_dot_rvec_cos)
	Computes the A matrix for the solution of the linear system.

subroutine, public	build_der_b_vector (dbv, gfunc, w, particle_set, radii, rho_tot_g, gcut, iparticle0)
	Computes the derivative of B vector for the evaluation of the Pulay forces.

subroutine, public	build_der_a_matrix_rows (dam, gfunc, w, particle_set, radii, rho_tot_g, gcut, iparticle0, nparticles, g_dot_rvec_sin, g_dot_rvec_cos)
	Computes the derivative of the A matrix for the evaluation of the Pulay forces.

subroutine, public	cleanup_g_dot_rvec_sin_cos (g_dot_rvec_sin, g_dot_rvec_cos)
	deallocate g_dot_rvec_* arrays

subroutine, public	prep_g_dot_rvec_sin_cos (rho_tot_g, particle_set, gcut, g_dot_rvec_sin, g_dot_rvec_cos)
	precompute sin(g.r) and cos(g.r) for quicker evaluations of sin(g.(r1-r2)) and cos(g.(r1-r2))

subroutine, public	ddapc_eval_ami (gami, c0, gfunc, w, particle_set, gcut, rho_tot_g, radii, iw, vol)
	Computes the inverse AmI of the Am matrix.

recursive subroutine, public	ewald_ddapc_pot (cp_para_env, coeff, factor, cell, multipole_section, particle_set, m, radii)
	Evaluates the Ewald term E2 and E3 energy term for the decoupling/coupling of periodic images.

subroutine, public	solvation_ddapc_pot (solvation_section, particle_set, m, radii)
	Evaluates the electrostatic potential due to a simple solvation model Spherical cavity in a dieletric medium.

Detailed Description

contains information regarding the decoupling/recoupling method of Bloechl

Author: Teodoro Laino

Function/Subroutine Documentation

◆ ddapc_eval_gfunc()

subroutine, public cp_ddapc_methods::ddapc_eval_gfunc	(	real(kind=dp), dimension(:, :), pointer	gfunc,
		real(kind=dp), dimension(:), pointer	w,
		real(kind=dp), intent(in)	gcut,
		type(pw_c1d_gs_type), intent(in)	rho_tot_g,
		real(kind=dp), dimension(:), pointer	radii
	)

...

Parameters

gfunc	...
w	...
gcut	...
rho_tot_g	...
radii	...

Definition at line 61 of file cp_ddapc_methods.F.

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◆ build_b_vector()

subroutine, public cp_ddapc_methods::build_b_vector	(	real(kind=dp), dimension(:), intent(inout)	bv,
		real(kind=dp), dimension(:, :), pointer	gfunc,
		real(kind=dp), dimension(:), pointer	w,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:), pointer	radii,
		type(pw_c1d_gs_type), intent(in)	rho_tot_g,
		real(kind=dp), intent(in)	gcut
	)

Computes the B vector for the solution of the linear system.

Parameters

bv	...
gfunc	...
w	...
particle_set	...
radii	...
rho_tot_g	...
gcut	...

History: 08.2005 created [tlaino]

Author: Teodoro Laino

Definition at line 112 of file cp_ddapc_methods.F.

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◆ build_a_matrix()

subroutine, public cp_ddapc_methods::build_a_matrix	(	real(kind=dp), dimension(:, :), intent(inout)	am,
		real(kind=dp), dimension(:, :), pointer	gfunc,
		real(kind=dp), dimension(:), pointer	w,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:), pointer	radii,
		type(pw_c1d_gs_type), intent(in)	rho_tot_g,
		real(kind=dp), intent(in)	gcut,
		real(kind=dp), dimension(:, :), intent(in)	g_dot_rvec_sin,
		real(kind=dp), dimension(:, :), intent(in)	g_dot_rvec_cos
	)

Computes the A matrix for the solution of the linear system.

Parameters

Am	...
gfunc	...
w	...
particle_set	...
radii	...
rho_tot_g	...
gcut	...
g_dot_rvec_sin	...
g_dot_rvec_cos	...

History: 08.2005 created [tlaino]

Author: Teodoro Laino

Note: NB accept g_dot_rvec_* arrays

Definition at line 190 of file cp_ddapc_methods.F.

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◆ build_der_b_vector()

subroutine, public cp_ddapc_methods::build_der_b_vector	(	real(kind=dp), dimension(:, :), intent(inout)	dbv,
		real(kind=dp), dimension(:, :), pointer	gfunc,
		real(kind=dp), dimension(:), pointer	w,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:), intent(in)	radii,
		type(pw_c1d_gs_type), intent(in)	rho_tot_g,
		real(kind=dp), intent(in)	gcut,
		integer, intent(in)	iparticle0
	)

Computes the derivative of B vector for the evaluation of the Pulay forces.

Parameters

dbv	...
gfunc	...
w	...
particle_set	...
radii	...
rho_tot_g	...
gcut	...
iparticle0	...

History: 08.2005 created [tlaino]

Author: Teodoro Laino

Definition at line 276 of file cp_ddapc_methods.F.

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◆ build_der_a_matrix_rows()

subroutine, public cp_ddapc_methods::build_der_a_matrix_rows	(	real(kind=dp), dimension(:, :, :), intent(inout)	dam,
		real(kind=dp), dimension(:, :), pointer	gfunc,
		real(kind=dp), dimension(:), pointer	w,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:), pointer	radii,
		type(pw_c1d_gs_type), intent(in)	rho_tot_g,
		real(kind=dp), intent(in)	gcut,
		integer, intent(in)	iparticle0,
		integer, intent(in)	nparticles,
		real(kind=dp), dimension(:, :), intent(in)	g_dot_rvec_sin,
		real(kind=dp), dimension(:, :), intent(in)	g_dot_rvec_cos
	)

Computes the derivative of the A matrix for the evaluation of the Pulay forces.

Parameters

dAm	...
gfunc	...
w	...
particle_set	...
radii	...
rho_tot_g	...
gcut	...
iparticle0	...
nparticles	...
g_dot_rvec_sin	...
g_dot_rvec_cos	...

History: 08.2005 created [tlaino]

Author: Teodoro Laino

Note: NB accept g_dot_rvec_* arrays

Definition at line 367 of file cp_ddapc_methods.F.

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◆ cleanup_g_dot_rvec_sin_cos()

subroutine, public cp_ddapc_methods::cleanup_g_dot_rvec_sin_cos	(	real(kind=dp), dimension(:, :), allocatable	g_dot_rvec_sin,
		real(kind=dp), dimension(:, :), allocatable	g_dot_rvec_cos
	)

deallocate g_dot_rvec_* arrays

Parameters

g_dot_rvec_sin	...
g_dot_rvec_cos	...

Definition at line 476 of file cp_ddapc_methods.F.

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◆ prep_g_dot_rvec_sin_cos()

subroutine, public cp_ddapc_methods::prep_g_dot_rvec_sin_cos	(	type(pw_c1d_gs_type), intent(in)	rho_tot_g,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), intent(in)	gcut,
		real(kind=dp), dimension(:, :), allocatable	g_dot_rvec_sin,
		real(kind=dp), dimension(:, :), allocatable	g_dot_rvec_cos
	)

precompute sin(g.r) and cos(g.r) for quicker evaluations of sin(g.(r1-r2)) and cos(g.(r1-r2))

Parameters

rho_tot_g	...
particle_set	...
gcut	...
g_dot_rvec_sin	...
g_dot_rvec_cos	...

Definition at line 491 of file cp_ddapc_methods.F.

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◆ ddapc_eval_ami()

subroutine, public cp_ddapc_methods::ddapc_eval_ami	(	real(kind=dp), dimension(:, :), pointer	gami,
		real(kind=dp), intent(out)	c0,
		real(kind=dp), dimension(:, :), pointer	gfunc,
		real(kind=dp), dimension(:), pointer	w,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), intent(in)	gcut,
		type(pw_c1d_gs_type), intent(in)	rho_tot_g,
		real(kind=dp), dimension(:), pointer	radii,
		integer, intent(in)	iw,
		real(kind=dp), intent(in)	vol
	)

Computes the inverse AmI of the Am matrix.

Parameters

GAmI	...
c0	...
gfunc	...
w	...
particle_set	...
gcut	...
rho_tot_g	...
radii	...
iw	...
Vol	...

History: 12.2005 created [tlaino]

Author: Teodoro Laino

Definition at line 542 of file cp_ddapc_methods.F.

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◆ ewald_ddapc_pot()

recursive subroutine, public cp_ddapc_methods::ewald_ddapc_pot	(	type(mp_para_env_type), intent(in)	cp_para_env,
		type(pw_r3d_rs_type), intent(in), pointer	coeff,
		real(kind=dp), intent(in)	factor,
		type(cell_type), pointer	cell,
		type(section_vals_type), pointer	multipole_section,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:, :), pointer	m,
		real(kind=dp), dimension(:), pointer	radii
	)

Evaluates the Ewald term E2 and E3 energy term for the decoupling/coupling of periodic images.

Parameters

cp_para_env	...
coeff	...
factor	...
cell	...
multipole_section	...
particle_set	...
M	...
radii	...

History: 08.2005 created [tlaino]

Author: Teodoro Laino

Note: NB receive cp_para_env for parallelization

Definition at line 625 of file cp_ddapc_methods.F.

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◆ solvation_ddapc_pot()

subroutine, public cp_ddapc_methods::solvation_ddapc_pot	(	type(section_vals_type), pointer	solvation_section,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:, :), pointer	m,
		real(kind=dp), dimension(:), pointer	radii
	)

Evaluates the electrostatic potential due to a simple solvation model Spherical cavity in a dieletric medium.

Parameters

solvation_section	...
particle_set	...
M	...
radii	...

History: 08.2006 created [tlaino]

Author: Teodoro Laino

Definition at line 808 of file cp_ddapc_methods.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ ddapc_eval_gfunc()

◆ build_b_vector()

◆ build_a_matrix()

◆ build_der_b_vector()

◆ build_der_a_matrix_rows()

◆ cleanup_g_dot_rvec_sin_cos()

◆ prep_g_dot_rvec_sin_cos()

◆ ddapc_eval_ami()

◆ ewald_ddapc_pot()

◆ solvation_ddapc_pot()