propagator_cn_oct_m Module Reference

Functions/Subroutines
subroutine, public	td_crank_nicolson (hm, namespace, space, gr, st, tr, time, dt, ions_dyn, ions, ext_partners, use_sparskit)
	Crank-Nicolson propagator. More...
subroutine	td_zop (xre, xim, yre, yim)
	operators for Crank-Nicolson scheme More...
subroutine	td_zopt (xre, xim, yre, yim)
	Transpose of H (called e.g. by bi-conjugate gradient solver) More...
subroutine	propagator_qmr_op_batch (xxb, yyb)
	operators for Crank-Nicolson scheme More...
subroutine	zbatch_qmr_dotu (namespace, mesh, st, xb, bb, op, max_iter, iter_used, residue, threshold, use_initial_guess)
	for complex symmetric matrices W Chen and B Poirier, J Comput Phys 219, 198-209 (2006) More...

Variables
type(namespace_t), pointer, private	namespace_p
class(mesh_t), pointer, private	mesh_p
type(hamiltonian_elec_t), pointer, private	hm_p
type(propagator_base_t), pointer, private	tr_p
type(states_elec_t), pointer, private	st_p
integer, private	ik_op
integer, private	ist_op
integer, private	dim_op
real(real64), private	t_op
real(real64), private	dt_op

Function/Subroutine Documentation

td_crank_nicolson()

subroutine, public propagator_cn_oct_m::td_crank_nicolson	(	type(hamiltonian_elec_t), intent(inout), target	hm,
		type(namespace_t), intent(in), target	namespace,
		type(electron_space_t), intent(in)	space,
		type(grid_t), intent(inout), target	gr,
		type(states_elec_t), intent(inout), target	st,
		type(propagator_base_t), intent(inout), target	tr,
		real(real64), intent(in)	time,
		real(real64), intent(in)	dt,
		type(ion_dynamics_t), intent(inout)	ions_dyn,
		type(ions_t), intent(inout)	ions,
		type(partner_list_t), intent(in)	ext_partners,
		logical, intent(in)	use_sparskit
	)

Crank-Nicolson propagator.

Definition at line 169 of file propagator_cn.F90.

td_zop()

subroutine propagator_cn_oct_m::td_zop ( real(real64), dimension(:), intent(in)  xre, real(real64), dimension(:), intent(in)  xim, real(real64), dimension(:), intent(out)  yre, real(real64), dimension(:), intent(out)  yim  )

private

operators for Crank-Nicolson scheme

Definition at line 315 of file propagator_cn.F90.

td_zopt()

subroutine propagator_cn_oct_m::td_zopt ( real(real64), dimension(:), intent(in)  xre, real(real64), dimension(:), intent(in)  xim, real(real64), dimension(:), intent(out)  yre, real(real64), dimension(:), intent(out)  yim  )

private

Transpose of H (called e.g. by bi-conjugate gradient solver)

Definition at line 349 of file propagator_cn.F90.

propagator_qmr_op_batch()

subroutine propagator_cn_oct_m::propagator_qmr_op_batch ( type(wfs_elec_t), intent(inout)  xxb, type(wfs_elec_t), intent(inout)  yyb  )

private

operators for Crank-Nicolson scheme

Definition at line 385 of file propagator_cn.F90.

zbatch_qmr_dotu()

subroutine propagator_cn_oct_m::zbatch_qmr_dotu ( type(namespace_t), intent(in)  namespace, class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(in)  st, type(wfs_elec_t), intent(inout)  xb, type(wfs_elec_t), intent(in)  bb,   op, integer, intent(in)  max_iter, integer, dimension(:), intent(out)  iter_used, real(real64), dimension(:), intent(out), contiguous  residue, real(real64), intent(in)  threshold, logical, intent(in), optional  use_initial_guess  )

private

for complex symmetric matrices W Chen and B Poirier, J Comput Phys 219, 198-209 (2006)

Adapted from linear_solver_qmr_dotp This modified version does not have the preconditioner, as it is not used for the Crank-Nicolson, which allows for improved performances

Parameters

[out]	residue	the residue = abs(Ax-b)
[in]	threshold	convergence threshold

Definition at line 405 of file propagator_cn.F90.

Variable Documentation

namespace_p

type(namespace_t), pointer, private propagator_cn_oct_m::namespace_p

private

Definition at line 157 of file propagator_cn.F90.

mesh_p

class(mesh_t), pointer, private propagator_cn_oct_m::mesh_p

private

Definition at line 158 of file propagator_cn.F90.

hm_p

type(hamiltonian_elec_t), pointer, private propagator_cn_oct_m::hm_p

private

Definition at line 159 of file propagator_cn.F90.

tr_p

type(propagator_base_t), pointer, private propagator_cn_oct_m::tr_p

private

Definition at line 160 of file propagator_cn.F90.

st_p

type(states_elec_t), pointer, private propagator_cn_oct_m::st_p

private

Definition at line 161 of file propagator_cn.F90.

ik_op

integer, private propagator_cn_oct_m::ik_op

private

Definition at line 162 of file propagator_cn.F90.

ist_op

integer, private propagator_cn_oct_m::ist_op

private

Definition at line 162 of file propagator_cn.F90.

dim_op

integer, private propagator_cn_oct_m::dim_op

private

Definition at line 162 of file propagator_cn.F90.

t_op

real(real64), private propagator_cn_oct_m::t_op

private

Definition at line 163 of file propagator_cn.F90.

dt_op

real(real64), private propagator_cn_oct_m::dt_op

private

Definition at line 163 of file propagator_cn.F90.