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...

Variables
class(mesh_t), pointer, private	mesh_p

type(hamiltonian_elec_t), pointer, private	hm_p

type(states_elec_t), pointer, private	st_p

type(propagator_base_t), pointer, private	tr_p

type(namespace_t), pointer, private	namespace_p

type(electron_space_t), pointer, private	space_p

type(partner_list_t), pointer, private	ext_partners_p

integer, private	dim_op

real(real64), private	t_op

real(real64), private	dt_op

real(real64), dimension(:, :), allocatable, private	vhxc1_op

real(real64), dimension(:, :), allocatable, private	vhxc2_op

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

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

logical	move_ions_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 175 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 590 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 813 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 1100 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 1194 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 1292 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 1387 of file propagator_rk.F90.

Variable Documentation

◆ mesh_p

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

private

Definition at line 161 of file propagator_rk.F90.

◆ hm_p

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

private

Definition at line 162 of file propagator_rk.F90.

◆ st_p

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

private

Definition at line 163 of file propagator_rk.F90.

◆ tr_p

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

private

Definition at line 164 of file propagator_rk.F90.

◆ namespace_p

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

private

Definition at line 165 of file propagator_rk.F90.

◆ space_p

type(electron_space_t), pointer, private propagator_rk_oct_m::space_p

private

Definition at line 166 of file propagator_rk.F90.

◆ ext_partners_p

type(partner_list_t), pointer, private propagator_rk_oct_m::ext_partners_p

private

Definition at line 167 of file propagator_rk.F90.

◆ dim_op

integer, private propagator_rk_oct_m::dim_op

private

Definition at line 168 of file propagator_rk.F90.

◆ t_op

real(real64), private propagator_rk_oct_m::t_op

private

Definition at line 169 of file propagator_rk.F90.

◆ dt_op

real(real64), private propagator_rk_oct_m::dt_op

private

Definition at line 169 of file propagator_rk.F90.

◆ vhxc1_op

real(real64), dimension(:, :), allocatable, private propagator_rk_oct_m::vhxc1_op

private

Definition at line 170 of file propagator_rk.F90.

◆ vhxc2_op

real(real64), dimension(:, :), allocatable, private propagator_rk_oct_m::vhxc2_op

private

Definition at line 170 of file propagator_rk.F90.

◆ vpsl1_op

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

private

Definition at line 170 of file propagator_rk.F90.

◆ vpsl2_op

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

private

Definition at line 170 of file propagator_rk.F90.

◆ move_ions_op

logical propagator_rk_oct_m::move_ions_op

private

Definition at line 171 of file propagator_rk.F90.

Functions/Subroutines

Variables

Function/Subroutine Documentation

◆ td_explicit_runge_kutta4()

◆ td_runge_kutta2()

◆ td_runge_kutta4()

◆ td_rk4op()

◆ td_rk4opt()

◆ td_rk2op()

◆ td_rk2opt()

Variable Documentation

◆ mesh_p

◆ hm_p

◆ st_p

◆ tr_p

◆ namespace_p

◆ space_p

◆ ext_partners_p

◆ dim_op

◆ t_op

◆ dt_op

◆ vhxc1_op

◆ vhxc2_op

◆ vpsl1_op

◆ vpsl2_op

◆ move_ions_op