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cp_eri_mme_interface Module Reference

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

Data Types

type  cp_eri_mme_param
 
interface  cp_eri_mme_set_params
 

Functions/Subroutines

subroutine, public create_eri_mme_section (section, default_n_minimax)
 Create main input section.
 
subroutine, public cp_eri_mme_init_read_input (mme_section, param)
 Read input and initialize parameter type.
 
subroutine, public cp_eri_mme_finalize (param)
 Release eri mme data. Prints some statistics on summation methods chosen.
 
subroutine, public create_eri_mme_test_section (section)
 Create input section for unit testing.
 
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)
 
subroutine, public cp_eri_mme_perf_acc_test (para_env, iw, eri_mme_test_section)
 ...
 

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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