propagator_rk_oct_m Module Reference

Functions/Subroutines
subroutine, public	td_explicit_runge_kutta4 (ks, namespace, space, hm, gr, st, time, dt, ions_dyn, ions, ext_partners, qcchi)
subroutine, public	td_runge_kutta2 (ks, namespace, space, hm, gr, st, tr, time, dt, ions_dyn, ions, ext_partners)
subroutine, public	td_runge_kutta4 (ks, namespace, space, hm, gr, st, tr, time, dt, ions_dyn, ions, ext_partners)
subroutine	td_rk4op (xre, xim, yre, yim)
	operators for Crank-Nicolson scheme More...
subroutine	td_rk4opt (xre, xim, yre, yim)
	Transpose of H (called e.g. by bi-conjugate gradient solver) More...
subroutine	td_rk2op (xre, xim, yre, yim)
	operator for the RK2 propagator More...
subroutine	td_rk2opt (xre, xim, yre, yim)
	operator for the RK2 propagator More...
subroutine, public	propagator_rk_end ()

Variables
type(grid_t), pointer	mesh_p
type(hamiltonian_elec_t), pointer	hm_p
type(states_elec_t), pointer	st_p
type(propagator_base_t), pointer	tr_p
type(namespace_t), pointer	namespace_p
type(electron_space_t), pointer	space_p
type(partner_list_t), pointer	ext_partners_p
integer	dim_op
real(real64)	t_op
real(real64)	dt_op
real(real64), dimension(:), allocatable	vpsl1_op
real(real64), dimension(:), allocatable	vpsl2_op
logical	move_ions_op
type(xc_copied_potentials_t)	vhxc1_op
type(xc_copied_potentials_t)	vhxc2_op

Function/Subroutine Documentation

td_explicit_runge_kutta4()

subroutine, public propagator_rk_oct_m::td_explicit_runge_kutta4	(	type(v_ks_t), intent(inout), target	ks,
		type(namespace_t), intent(in)	namespace,
		type(electron_space_t), intent(in)	space,
		type(hamiltonian_elec_t), intent(inout), target	hm,
		type(grid_t), intent(in), target	gr,
		type(states_elec_t), intent(inout), target	st,
		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,
		type(opt_control_state_t), intent(inout), optional, target	qcchi
	)

Definition at line 180 of file propagator_rk.F90.

td_runge_kutta2()

subroutine, public propagator_rk_oct_m::td_runge_kutta2	(	type(v_ks_t), intent(inout), target	ks,
		type(namespace_t), intent(in), target	namespace,
		type(electron_space_t), intent(in), target	space,
		type(hamiltonian_elec_t), intent(inout), target	hm,
		type(grid_t), intent(in), 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), target	ext_partners
	)

Definition at line 599 of file propagator_rk.F90.

td_runge_kutta4()

subroutine, public propagator_rk_oct_m::td_runge_kutta4	(	type(v_ks_t), intent(inout), target	ks,
		type(namespace_t), intent(in), target	namespace,
		type(electron_space_t), intent(in), target	space,
		type(hamiltonian_elec_t), intent(inout), target	hm,
		type(grid_t), intent(in), 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), target	ext_partners
	)

Definition at line 825 of file propagator_rk.F90.

td_rk4op()

subroutine propagator_rk_oct_m::td_rk4op ( 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 1113 of file propagator_rk.F90.

td_rk4opt()

subroutine propagator_rk_oct_m::td_rk4opt ( 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 1208 of file propagator_rk.F90.

td_rk2op()

subroutine propagator_rk_oct_m::td_rk2op ( 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

operator for the RK2 propagator

Definition at line 1306 of file propagator_rk.F90.

td_rk2opt()

subroutine propagator_rk_oct_m::td_rk2opt ( 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

operator for the RK2 propagator

Definition at line 1401 of file propagator_rk.F90.

propagator_rk_end()

subroutine, public propagator_rk_oct_m::propagator_rk_end

Definition at line 1493 of file propagator_rk.F90.

Variable Documentation

mesh_p

type(grid_t), pointer propagator_rk_oct_m::mesh_p

private

Definition at line 165 of file propagator_rk.F90.

hm_p

type(hamiltonian_elec_t), pointer propagator_rk_oct_m::hm_p

private

Definition at line 166 of file propagator_rk.F90.

st_p

type(states_elec_t), pointer propagator_rk_oct_m::st_p

private

Definition at line 167 of file propagator_rk.F90.

tr_p

type(propagator_base_t), pointer propagator_rk_oct_m::tr_p

private

Definition at line 168 of file propagator_rk.F90.

namespace_p

type(namespace_t), pointer propagator_rk_oct_m::namespace_p

private

Definition at line 169 of file propagator_rk.F90.

space_p

type(electron_space_t), pointer propagator_rk_oct_m::space_p

private

Definition at line 170 of file propagator_rk.F90.

ext_partners_p

type(partner_list_t), pointer propagator_rk_oct_m::ext_partners_p

private

Definition at line 171 of file propagator_rk.F90.

dim_op

integer propagator_rk_oct_m::dim_op

private

Definition at line 172 of file propagator_rk.F90.

t_op

real(real64) propagator_rk_oct_m::t_op

private

Definition at line 173 of file propagator_rk.F90.

dt_op

real(real64) propagator_rk_oct_m::dt_op

private

Definition at line 173 of file propagator_rk.F90.

vpsl1_op

real(real64), dimension(:), allocatable propagator_rk_oct_m::vpsl1_op

private

Definition at line 174 of file propagator_rk.F90.

vpsl2_op

real(real64), dimension(:), allocatable propagator_rk_oct_m::vpsl2_op

private

Definition at line 174 of file propagator_rk.F90.

move_ions_op

logical propagator_rk_oct_m::move_ions_op

private

Definition at line 175 of file propagator_rk.F90.

vhxc1_op

type(xc_copied_potentials_t) propagator_rk_oct_m::vhxc1_op

private

Definition at line 176 of file propagator_rk.F90.

vhxc2_op

type(xc_copied_potentials_t) propagator_rk_oct_m::vhxc2_op

private

Definition at line 176 of file propagator_rk.F90.