scdm_oct_m Module Reference

This module provides routines for perform the Selected Column of Density Matrix (SCDM) method This follows the original paper by Lin and also implement the SCDM-k version see Journal of Computational Physics 334 (2017) 1-15. More...

Detailed Description

This module provides routines for perform the Selected Column of Density Matrix (SCDM) method This follows the original paper by Lin and also implement the SCDM-k version see Journal of Computational Physics 334 (2017) 1-15.

Data Types
type	scdm_t

Functions/Subroutines
subroutine, public	scdm_init (this, namespace)
subroutine, public	dscdm_get_localized_states (this, namespace, space, gr, kpoints, st, scdm_st)
	Perform the SCDM method and returns a states_elec_t object with localized states. More...
subroutine, public	zscdm_get_localized_states (this, namespace, space, gr, kpoints, st, scdm_st)
	Perform the SCDM method and returns a states_elec_t object with localized states. More...

Function/Subroutine Documentation

scdm_init()

subroutine, public scdm_oct_m::scdm_init	(	type(scdm_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace
	)

Definition at line 153 of file scdm.F90.

dscdm_get_localized_states()

subroutine, public scdm_oct_m::dscdm_get_localized_states	(	type(scdm_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		type(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(kpoints_t), intent(in)	kpoints,
		type(states_elec_t), intent(in)	st,
		type(states_elec_t), intent(out)	scdm_st
	)

Perform the SCDM method and returns a states_elec_t object with localized states.

Definition at line 235 of file scdm.F90.

zscdm_get_localized_states()

subroutine, public scdm_oct_m::zscdm_get_localized_states	(	type(scdm_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		type(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(kpoints_t), intent(in)	kpoints,
		type(states_elec_t), intent(in)	st,
		type(states_elec_t), intent(out)	scdm_st
	)

Perform the SCDM method and returns a states_elec_t object with localized states.

Definition at line 497 of file scdm.F90.