qs_active_space_types.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_active_space_types
	The types needed for the calculation of active space Hamiltonians.

Functions/Subroutines
subroutine, public	qs_active_space_types::create_active_space_type (active_space_env)
	Creates an active space environment type, nullifying all quantities. More...
subroutine, public	qs_active_space_types::release_active_space_type (active_space_env)
	Releases all quantities in the active space environment. More...
integer function, public	qs_active_space_types::csr_idx_to_combined (i, j, n)
	calculates combined index (ij) More...
subroutine, public	qs_active_space_types::csr_idx_from_combined (ij, n, i, j)
	extracts indices i and j from combined index ij More...
integer function, dimension(2), public	qs_active_space_types::get_irange_csr (nindex, mp_group)
	calculates index range for processor in group mp_group More...
subroutine	qs_active_space_types::eri_type_eri_foreach (this, nspin, active_orbitals, fobj, spin1, spin2)
	Calls the provided function for each element in the ERI. More...