cp_dbcsr_cp2k_link.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	cp_dbcsr_cp2k_link
	Routines that link DBCSR and CP2K concepts together.

Functions/Subroutines
subroutine, public	cp_dbcsr_cp2k_link::create_dbcsr_section (section)
	Creates the dbcsr section for configuring DBCSR.
subroutine, public	cp_dbcsr_cp2k_link::cp_dbcsr_config (root_section)
	Configures options for DBCSR.
subroutine, public	cp_dbcsr_cp2k_link::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_cp2k_link::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.