cp_eri_mme_interface Module Reference

Interface to Minimax-Ewald method for periodic ERI's to be used in CP2K. More...

Functions/Subroutines
subroutine, public	create_eri_mme_section (section, default_n_minimax)
	Create main input section. More...
subroutine, public	cp_eri_mme_init_read_input (mme_section, param)
	Read input and initialize parameter type. More...
subroutine, public	cp_eri_mme_finalize (param)
	Release eri mme data. Prints some statistics on summation methods chosen. More...
subroutine, public	create_eri_mme_test_section (section)
	Create input section for unit testing. More...
subroutine, public	cp_eri_mme_update_local_counts (param, para_env, G_count_2c, R_count_2c, GG_count_3c, GR_count_3c, RR_count_3c)
	Update local counters to gather statistics on different paths taken in MME algorithm (each Ewald sum can be performed over direct or reciprocal lattice vectors) More...
subroutine, public	cp_eri_mme_perf_acc_test (para_env, iw, eri_mme_test_section)
	... More...

Detailed Description

Interface to Minimax-Ewald method for periodic ERI's to be used in CP2K.

Function/Subroutine Documentation

create_eri_mme_section()

subroutine, public cp_eri_mme_interface::create_eri_mme_section	(	type(section_type), pointer	section,
		integer, intent(in), optional	default_n_minimax
	)

Create main input section.

Parameters

section	...
default_n_minimax	...

Definition at line 100 of file cp_eri_mme_interface.F.

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cp_eri_mme_init_read_input()

subroutine, public cp_eri_mme_interface::cp_eri_mme_init_read_input	(	type(section_vals_type), pointer	mme_section,
		type(cp_eri_mme_param), intent(inout)	param
	)

Read input and initialize parameter type.

Parameters

mme_section	...
param	...

Definition at line 248 of file cp_eri_mme_interface.F.

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cp_eri_mme_finalize()

subroutine, public cp_eri_mme_interface::cp_eri_mme_finalize

(

type(cp_eri_mme_param), intent(inout)

param

)

Release eri mme data. Prints some statistics on summation methods chosen.

Parameters

param

...

Definition at line 303 of file cp_eri_mme_interface.F.

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create_eri_mme_test_section()

subroutine, public cp_eri_mme_interface::create_eri_mme_test_section

(

type(section_type), intent(inout), pointer

section

)

Create input section for unit testing.

Parameters

section

...

Definition at line 585 of file cp_eri_mme_interface.F.

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cp_eri_mme_update_local_counts()

subroutine, public cp_eri_mme_interface::cp_eri_mme_update_local_counts	(	type(cp_eri_mme_param), intent(inout)	param,
		type(mp_para_env_type), intent(in)	para_env,
		integer, intent(inout), optional	G_count_2c,
		integer, intent(inout), optional	R_count_2c,
		integer, intent(inout), optional	GG_count_3c,
		integer, intent(inout), optional	GR_count_3c,
		integer, intent(inout), optional	RR_count_3c
	)

Update local counters to gather statistics on different paths taken in MME algorithm (each Ewald sum can be performed over direct or reciprocal lattice vectors)

Parameters

param	...
para_env	...
G_count_2c	...
R_count_2c	...
GG_count_3c	...
GR_count_3c	...
RR_count_3c	...

Definition at line 713 of file cp_eri_mme_interface.F.

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cp_eri_mme_perf_acc_test()

subroutine, public cp_eri_mme_interface::cp_eri_mme_perf_acc_test	(	type(mp_para_env_type), intent(in)	para_env,
		integer, intent(in)	iw,
		type(section_vals_type), pointer	eri_mme_test_section
	)

...

Parameters

para_env	...
iw	...
eri_mme_test_section	...

Definition at line 752 of file cp_eri_mme_interface.F.

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