pexsi_types.F File Reference

#include "./base/base_uses.f90"

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Modules
module	pexsi_types
	Environment storing all data that is needed in order to call the DFT driver of the PEXSI library with data from the linear scaling quickstep SCF environment, mainly parameters and intermediate data for the matrix conversion between DBCSR and CSR format.

Functions/Subroutines
subroutine, public	pexsi_types::lib_pexsi_init (pexsi_env, mp_group, nspin)
	Initialize PEXSI. More...
subroutine, public	pexsi_types::lib_pexsi_finalize (pexsi_env)
	Release all PEXSI data. More...
subroutine, public	pexsi_types::convert_nspin_cp2k_pexsi (direction, numElectron, matrix_p, matrix_w, kTS)
	Scale various quantities with factors of 2. This converts spin restricted DFT calculations (PEXSI) to the unrestricted case (as is the case where the density matrix method is called in the linear scaling code). More...

Variables
integer, parameter, public	pexsi_types::cp2k_to_pexsi = 1
integer, parameter, public	pexsi_types::pexsi_to_cp2k = 2