#include "cp_common_uses.h"

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Functions
subroutine	debug_ewald_multipoles (ewald_env, ewald_pw, nonbond_env, cell, particle_set, local_particles, iw, debug_r_space, error)
	Debug routines for multipoles.
subroutine	debug_ewald_multipole_low (particle_set, cell, nonbond_env, multipoles, energy, debug_r_space, error)
	Debug routines for multipoles - low level - charge interactions.
subroutine	create_multi_type (multipoles, idim, istart, iend, label, echarge, random_stream, particle_set, charges, dipoles, quadrupoles, error)
	create multi_type for multipoles
subroutine	release_multi_type (multipoles, error)
	release multi_type for multipoles
subroutine	reallocate_charge_type (charge_typ, istart, iend, error)
	reallocates multi_type for multipoles
subroutine	debug_ewald_multipoles_fields (ewald_env, ewald_pw, nonbond_env, cell, particle_set, local_particles, radii, charges, dipoles, quadrupoles, task, iw, atomic_kind_set, mm_section, error)
	Routine to debug potential, field and electric field gradients.
subroutine	debug_ewald_multipoles_fields2 (ewald_env, ewald_pw, nonbond_env, cell, particle_set, local_particles, radii, charges, dipoles, quadrupoles, task, iw, error)
	Routine to debug potential, field and electric field gradients.

Function Documentation

subroutine debug_ewald_multipoles::create_multi_type	(	TYPE(multi_charge_type),dimension(:),pointer	multipoles,
		INTEGER,intent(in)	idim,
		INTEGER,intent(in)	istart,
		INTEGER,intent(in)	iend,
		CHARACTER(LEN=*),intent(in)	label,
		REAL(KIND=dp),intent(in)	echarge,
		TYPE(rng_stream_type),pointer	random_stream,
		TYPE(particle_type),dimension(:),pointer	particle_set,
		REAL(KIND=dp),dimension(:),optional,pointer	charges,
		REAL(KIND=dp),dimension(:,:),optional,pointer	dipoles,
		REAL(KIND=dp),dimension(:,:,:),optional,pointer	quadrupoles,
		TYPE(cp_error_type),intent(inout)	error
	)

create multi_type for multipoles

Author:: Teodoro Laino [tlaino] - University of Zurich - 05.2008

Date:: 05.2008

Definition at line 477 of file ewalds_multipole_debug.f90.

References CPPostcondition, and reallocate_charge_type().

Referenced by debug_ewald_multipoles().

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subroutine debug_ewald_multipoles::debug_ewald_multipole_low	(	TYPE(particle_type),dimension(:),pointer	particle_set,
		TYPE(cell_type),pointer	cell,
		TYPE(fist_nonbond_env_type),pointer	nonbond_env,
		TYPE(multi_charge_type),dimension(:),pointer	multipoles,
		REAL(KIND=dp),intent(out)	energy,
		LOGICAL,intent(in)	debug_r_space,
		TYPE(cp_error_type),intent(inout)	error
	)

Debug routines for multipoles - low level - charge interactions.

Author:: Teodoro Laino [tlaino] - University of Zurich - 05.2008

Date:: 05.2008

Definition at line 349 of file ewalds_multipole_debug.f90.

References fist_nonbond_env_types::fist_nonbond_env_get(), and mathlib::matvec_3x3().

Referenced by debug_ewald_multipoles().

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subroutine debug_ewald_multipoles	(	TYPE(ewald_environment_type),pointer	ewald_env,
		TYPE(ewald_pw_type),pointer	ewald_pw,
		TYPE(fist_nonbond_env_type),pointer	nonbond_env,
		TYPE(cell_type),pointer	cell,
		TYPE(particle_type),dimension(:),pointer	particle_set,
		TYPE(distribution_1d_type),pointer	local_particles,
		INTEGER,intent(in)	iw,
		LOGICAL,intent(in)	debug_r_space,
		TYPE(cp_error_type),intent(inout)	error
	)

Debug routines for multipoles.

Author:: Teodoro Laino [tlaino] - University of Zurich - 05.2008

Date:: 05.2008

Definition at line 11 of file ewalds_multipole_debug.f90.

References CPPostcondition, create_multi_type(), debug_ewald_multipole_low(), ewalds_multipole::debug_r_space, error, ewalds_multipole::ewald_multipole_evaluate(), iw, local_particles, particle_set, release_multi_type(), and parallel_rng_types::UNIFORM.

Referenced by ewalds_multipole::ewald_multipole_evaluate().

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subroutine debug_ewald_multipoles_fields	(	TYPE(ewald_environment_type),pointer	ewald_env,
		TYPE(ewald_pw_type),pointer	ewald_pw,
		TYPE(fist_nonbond_env_type),pointer	nonbond_env,
		TYPE(cell_type),pointer	cell,
		TYPE(particle_type),dimension(:),pointer	particle_set,
		TYPE(distribution_1d_type),pointer	local_particles,
		REAL(KIND=dp),dimension(:),optional,pointer	radii,
		REAL(KIND=dp),dimension(:),optional,pointer	charges,
		REAL(KIND=dp),dimension(:, :),optional,pointer	dipoles,
		REAL(KIND=dp),dimension(:, :, :),optional,pointer	quadrupoles,
		LOGICAL,dimension(3),intent(in)	task,
		INTEGER,intent(in)	iw,
		TYPE(atomic_kind_type),dimension(:),pointer	atomic_kind_set,
		TYPE(section_vals_type),pointer	mm_section,
		TYPE(cp_error_type),intent(inout)	error
	)

Routine to debug potential, field and electric field gradients.

Author:: Teodoro Laino [tlaino] - University of Zurich - 05.2008

Date:: 05.2008

Definition at line 709 of file ewalds_multipole_debug.f90.

References error, ewalds_multipole::ewald_multipole_evaluate(), iw, fist_neighbor_list_control::list_control(), local_particles, and particle_set.

Referenced by ewalds_multipole::ewald_multipole_evaluate().

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subroutine debug_ewald_multipoles_fields2	(	TYPE(ewald_environment_type),pointer	ewald_env,
		TYPE(ewald_pw_type),pointer	ewald_pw,
		TYPE(fist_nonbond_env_type),pointer	nonbond_env,
		TYPE(cell_type),pointer	cell,
		TYPE(particle_type),dimension(:),pointer	particle_set,
		TYPE(distribution_1d_type),pointer	local_particles,
		REAL(KIND=dp),dimension(:),optional,pointer	radii,
		REAL(KIND=dp),dimension(:),optional,pointer	charges,
		REAL(KIND=dp),dimension(:, :),optional,pointer	dipoles,
		REAL(KIND=dp),dimension(:, :, :),optional,pointer	quadrupoles,
		LOGICAL,dimension(3),intent(in)	task,
		INTEGER,intent(in)	iw,
		TYPE(cp_error_type),intent(inout)	error
	)

Routine to debug potential, field and electric field gradients.

Author:: Teodoro Laino [tlaino] - University of Zurich - 05.2008

Date:: 05.2008

Definition at line 904 of file ewalds_multipole_debug.f90.

References error, ewalds_multipole::ewald_multipole_evaluate(), iw, local_particles, and particle_set.

Referenced by ewalds_multipole::ewald_multipole_evaluate().

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subroutine debug_ewald_multipoles::reallocate_charge_type	(	TYPE(charge_mono_type),dimension(:),pointer	charge_typ,
		INTEGER,intent(in)	istart,
		INTEGER,intent(in)	iend,
		TYPE(cp_error_type),intent(inout)	error
	)

reallocates multi_type for multipoles

Author:: Teodoro Laino [tlaino] - University of Zurich - 05.2008

Date:: 05.2008

Definition at line 634 of file ewalds_multipole_debug.f90.

References CPPostcondition.

Referenced by create_multi_type().

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subroutine debug_ewald_multipoles::release_multi_type	(	TYPE(multi_charge_type),dimension(:),pointer	multipoles,
		TYPE(cp_error_type),intent(inout)	error
	)

release multi_type for multipoles

Author:: Teodoro Laino [tlaino] - University of Zurich - 05.2008

Date:: 05.2008

Definition at line 602 of file ewalds_multipole_debug.f90.

References CPPostcondition.

Referenced by debug_ewald_multipoles().

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ewalds_multipole_debug.f90 File Reference

Functions

Function Documentation