cp_dbcsr_cp2k_link Module Reference

Routines that link DBCSR and CP2K concepts together. More...

Functions/Subroutines
subroutine, public	create_dbcsr_section (section)
	Creates the dbcsr section for configuring DBCSR.
subroutine, public	cp_dbcsr_config (root_section)
	Configures options for DBCSR.
subroutine, public	cp_dbcsr_alloc_block_from_nbl (matrix, sab_orb, desymmetrize)
	allocate the blocks of a dbcsr based on the neighbor list
subroutine, public	cp_dbcsr_to_csr_screening (ks_env, csr_sparsity)
	Apply distance screening to refine sparsity pattern of matrices in CSR format (using eps_pgf_orb). Currently this is used for the external library PEXSI.

Detailed Description

Routines that link DBCSR and CP2K concepts together.

Author

Ole Schuett

History

01.2014 created

Function/Subroutine Documentation

create_dbcsr_section()

subroutine, public cp_dbcsr_cp2k_link::create_dbcsr_section

(

type(section_type), pointer

section

)

Creates the dbcsr section for configuring DBCSR.

Parameters

section

...

Date

2011-04-05

Author

Urban Borstnik

Definition at line 89 of file cp_dbcsr_cp2k_link.F.

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cp_dbcsr_config()

subroutine, public cp_dbcsr_cp2k_link::cp_dbcsr_config

(

type(section_vals_type), pointer

root_section

)

Configures options for DBCSR.

Parameters

root_section

...

Definition at line 330 of file cp_dbcsr_cp2k_link.F.

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cp_dbcsr_alloc_block_from_nbl()

subroutine, public cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl	(	type(dbcsr_type)	matrix,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_orb,
		logical, intent(in), optional	desymmetrize
	)

allocate the blocks of a dbcsr based on the neighbor list

Parameters

matrix	the matrix
sab_orb	the corresponding neighbor list
desymmetrize	Allocate all block of a non-symmetric matrix from a symmetric list

History

11.2009 created vw 01.2014 moved here from cp_dbcsr_operations (Ole Schuett)

Author

vw

Note

Definition at line 444 of file cp_dbcsr_cp2k_link.F.

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cp_dbcsr_to_csr_screening()

subroutine, public cp_dbcsr_cp2k_link::cp_dbcsr_to_csr_screening	(	type(qs_ks_env_type), pointer	ks_env,
		type(dbcsr_type), intent(inout)	csr_sparsity
	)

Apply distance screening to refine sparsity pattern of matrices in CSR format (using eps_pgf_orb). Currently this is used for the external library PEXSI.

Parameters

	ks_env	...
[in,out]	csr_sparsity	DBCSR matrix defining CSR sparsity pattern. This matrix must be initialized and allocated with exactly the same DBCSR sparsity pattern as the DBCSR matrix that is used to create the CSR matrix. It must have symmetric DBCSR format and must not be filtered.

History

02.2015 created [Patrick Seewald]

Author

Patrick Seewald

Definition at line 559 of file cp_dbcsr_cp2k_link.F.

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