negf_matrix_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	negf_matrix_utils
	Helper routines to manipulate with matrices.

Functions/Subroutines
integer function, public	negf_matrix_utils::number_of_atomic_orbitals (subsys, atom_list)
	Compute the number of atomic orbitals of the given set of atoms. More...
subroutine, public	negf_matrix_utils::negf_copy_fm_submat_to_dbcsr (fm, matrix, atomlist_row, atomlist_col, subsys)
	Populate relevant blocks of the DBCSR matrix using data from a ScaLAPACK matrix. Irrelevant blocks of the DBCSR matrix are kept untouched. More...
subroutine, public	negf_matrix_utils::negf_copy_sym_dbcsr_to_fm_submat (matrix, fm, atomlist_row, atomlist_col, subsys, mpi_comm_global, do_upper_diag, do_lower)
	Extract part of the DBCSR matrix based on selected atoms and copy it into a dense matrix. More...
subroutine, public	negf_matrix_utils::negf_copy_contact_matrix (fm_cell0, fm_cell1, direction_axis, matrix_kp, index_to_cell, atom_list0, atom_list1, subsys, mpi_comm_global, is_same_cell, matrix_ref)
	Driver routine to extract diagonal and off-diagonal blocks from a symmetric DBCSR matrix. More...
subroutine, public	negf_matrix_utils::negf_reference_contact_matrix (matrix_contact, matrix_device, atom_list, atom_map, para_env)
	Extract part of the DBCSR matrix based on selected atoms and copy it into another DBCSR matrix. More...
subroutine, public	negf_matrix_utils::invert_cell_to_index (cell_to_index, nimages, index_to_cell)
	Invert cell_to_index mapping between unit cells and DBCSR matrix images. More...
pure integer function, public	negf_matrix_utils::get_index_by_cell (cell, cell_to_index)
	Helper routine to obtain index of a DBCSR matrix image by its unit cell replica. Can be used with any usin cell. More...