Documentation for module cp_dbcsr_cp2k_link

Routines that link DBCSR and CP2K concepts together

source: cp_dbcsr_cp2k_link.F
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public Subroutines/Functions:

allocate the blocks of a dbcsr based on the neighbor list
Configures options for DBCSR
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.
Creates the dbcsr section for configuring DBCSR

SUBROUTINEcp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)

allocate the blocks of a dbcsr based on the neighbor list

Arguments:
:: matrix the matrix
POINTER
:: sab_orb(:) the corresponding neighbor list
LOGICAL,
INTENT(in),
OPTIONAL
:: desymmetrize Allocate all block of a non-symmetric matrix from a symmetric list

SUBROUTINEcp_dbcsr_config(root_section)

Configures options for DBCSR

Arguments:
POINTER
:: root_section ...

SUBROUTINEcp_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.

Arguments:
POINTER
:: ks_env ...
TYPE(dbcsr_type),
INTENT(inout)
:: 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.

SUBROUTINEcreate_dbcsr_section(section)

Creates the dbcsr section for configuring DBCSR

Arguments:
POINTER
:: section ...