td_oct_m Module Reference

Data Types
type	td_t

Functions/Subroutines
subroutine, public	td_run_init ()
subroutine, public	td_init (td, namespace, space, gr, ions, st, ks, hm, ext_partners, outp)
subroutine, public	td_init_run (td, namespace, mc, gr, ions, st, ks, hm, ext_partners, outp, space, from_scratch)
subroutine, public	td_allocate_wavefunctions (td, namespace, mc, gr, ions, st, hm, space)
subroutine, public	td_init_gaugefield (td, namespace, gr, st, ks, hm, ext_partners, space)
subroutine, public	td_end (td)
subroutine, public	td_end_run (td, st, hm)
subroutine, public	td_run (td, namespace, mc, gr, ions, st, ks, hm, ext_partners, outp, space, from_scratch)
subroutine	td_print_header (namespace)
subroutine, public	td_check_point (td, namespace, mc, gr, ions, st, ks, hm, ext_partners, outp, space, iter, scsteps, etime, stopping, from_scratch)
subroutine	td_print_message (td, namespace, ions, hm, iter, scsteps, etime)
subroutine	td_update_elapsed_time (etime)
subroutine, public	td_init_with_wavefunctions (td, namespace, space, mc, gr, ions, ext_partners, st, ks, hm, outp, from_scratch)
subroutine	td_init_ions_and_forces (td, namespace, space, gr, ions, ext_partners, st, ks, hm, outp)
subroutine, public	td_load_restart_from_td (td, namespace, space, mc, gr, ext_partners, st, ks, hm, from_scratch)
subroutine, public	td_load_restart_from_gs (td, namespace, space, mc, gr, ext_partners, st, ks, hm)
subroutine	td_run_zero_iter (td, namespace, space, gr, ions, st, ks, hm, ext_partners, outp, mc)
subroutine	td_read_coordinates (td, namespace, ions)
	reads the pos and vel from coordinates file More...
subroutine, public	td_dump (td, namespace, space, gr, st, hm, ks, ext_partners, iter, ierr)
subroutine	td_load (restart, namespace, space, gr, st, hm, ext_partners, td, ks, ierr)
subroutine	td_load_frozen (namespace, restart, space, mesh, st, hm, ierr)
logical function, public	td_get_from_scratch (td)
subroutine, public	td_set_from_scratch (td, from_scratch)

Variables
integer, parameter, public	ehrenfest = 1
	Parameters. More...
integer, parameter, public	bo = 2

Function/Subroutine Documentation

td_run_init()

subroutine, public td_oct_m::td_run_init

Definition at line 235 of file td.F90.

td_init()

subroutine, public td_oct_m::td_init	(	type(td_t), intent(inout)	td,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(ions_t), intent(inout)	ions,
		type(states_elec_t), intent(in)	st,
		type(v_ks_t), intent(in)	ks,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(partner_list_t), intent(in)	ext_partners,
		type(output_t), intent(in)	outp
	)

Definition at line 246 of file td.F90.

td_init_run()

subroutine, public td_oct_m::td_init_run	(	type(td_t), intent(inout)	td,
		type(namespace_t), intent(in)	namespace,
		type(multicomm_t), intent(inout)	mc,
		type(grid_t), intent(inout)	gr,
		type(ions_t), intent(inout)	ions,
		type(states_elec_t), intent(inout)	st,
		type(v_ks_t), intent(inout)	ks,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(partner_list_t), intent(in)	ext_partners,
		type(output_t), intent(inout)	outp,
		type(electron_space_t), intent(in)	space,
		logical, intent(inout)	from_scratch
	)

Definition at line 492 of file td.F90.

td_allocate_wavefunctions()

subroutine, public td_oct_m::td_allocate_wavefunctions	(	type(td_t), intent(inout)	td,
		type(namespace_t), intent(in)	namespace,
		type(multicomm_t), intent(inout)	mc,
		type(grid_t), intent(inout)	gr,
		type(ions_t), intent(inout)	ions,
		type(states_elec_t), intent(inout)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		class(space_t), intent(in)	space
	)

Definition at line 544 of file td.F90.

td_init_gaugefield()

subroutine, public td_oct_m::td_init_gaugefield	(	type(td_t), intent(inout)	td,
		type(namespace_t), intent(in)	namespace,
		type(grid_t), intent(inout)	gr,
		type(states_elec_t), intent(inout)	st,
		type(v_ks_t), intent(inout)	ks,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(partner_list_t), intent(in)	ext_partners,
		class(space_t), intent(in)	space
	)

Definition at line 578 of file td.F90.

td_end()

subroutine, public td_oct_m::td_end

(

type(td_t), intent(inout)

td

)

Definition at line 609 of file td.F90.

td_end_run()

subroutine, public td_oct_m::td_end_run	(	type(td_t), intent(inout)	td,
		type(states_elec_t), intent(inout)	st,
		type(hamiltonian_elec_t), intent(inout)	hm
	)

Definition at line 624 of file td.F90.

td_run()

subroutine, public td_oct_m::td_run	(	type(td_t), intent(inout)	td,
		type(namespace_t), intent(in)	namespace,
		type(multicomm_t), intent(inout)	mc,
		type(grid_t), intent(inout)	gr,
		type(ions_t), intent(inout)	ions,
		type(states_elec_t), intent(inout)	st,
		type(v_ks_t), intent(inout)	ks,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(partner_list_t), intent(in)	ext_partners,
		type(output_t), intent(inout)	outp,
		type(electron_space_t), intent(in)	space,
		logical, intent(inout)	from_scratch
	)

Definition at line 644 of file td.F90.

td_print_header()

subroutine td_oct_m::td_print_header ( type(namespace_t), intent(in)  namespace )

private

Definition at line 731 of file td.F90.

td_check_point()

subroutine, public td_oct_m::td_check_point	(	type(td_t), intent(inout)	td,
		type(namespace_t), intent(in)	namespace,
		type(multicomm_t), intent(in)	mc,
		type(grid_t), intent(inout)	gr,
		type(ions_t), intent(inout)	ions,
		type(states_elec_t), intent(inout)	st,
		type(v_ks_t), intent(inout)	ks,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(partner_list_t), intent(in)	ext_partners,
		type(output_t), intent(in)	outp,
		type(electron_space_t), intent(in)	space,
		integer, intent(in)	iter,
		integer, intent(in)	scsteps,
		real(real64), intent(inout)	etime,
		logical, intent(in)	stopping,
		logical, intent(inout)	from_scratch
	)

Definition at line 745 of file td.F90.

td_print_message()

subroutine td_oct_m::td_print_message ( type(td_t), intent(inout)  td, type(namespace_t), intent(in)  namespace, type(ions_t), intent(inout)  ions, type(hamiltonian_elec_t), intent(inout)  hm, integer, intent(in)  iter, integer, intent(in)  scsteps, real(real64), intent(inout)  etime  )

private

Definition at line 809 of file td.F90.

td_update_elapsed_time()

subroutine td_oct_m::td_update_elapsed_time ( real(real64), intent(inout)  etime )

private

Definition at line 830 of file td.F90.

td_init_with_wavefunctions()

subroutine, public td_oct_m::td_init_with_wavefunctions	(	type(td_t), intent(inout)	td,
		type(namespace_t), intent(in)	namespace,
		type(electron_space_t), intent(in)	space,
		type(multicomm_t), intent(in)	mc,
		type(grid_t), intent(inout)	gr,
		type(ions_t), intent(inout)	ions,
		type(partner_list_t), intent(in)	ext_partners,
		type(states_elec_t), intent(inout), target	st,
		type(v_ks_t), intent(inout)	ks,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(output_t), intent(inout)	outp,
		logical, intent(in)	from_scratch
	)

Definition at line 841 of file td.F90.

td_init_ions_and_forces()

subroutine td_oct_m::td_init_ions_and_forces ( type(td_t), intent(inout)  td, type(namespace_t), intent(in)  namespace, type(electron_space_t), intent(in)  space, type(grid_t), intent(inout)  gr, type(ions_t), intent(inout)  ions, type(partner_list_t), intent(in)  ext_partners, type(states_elec_t), intent(inout), target  st, type(v_ks_t), intent(inout)  ks, type(hamiltonian_elec_t), intent(inout)  hm, type(output_t), intent(inout)  outp  )

private

Definition at line 1074 of file td.F90.

td_load_restart_from_td()

subroutine, public td_oct_m::td_load_restart_from_td	(	type(td_t), intent(inout)	td,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(multicomm_t), intent(in)	mc,
		type(grid_t), intent(inout)	gr,
		type(partner_list_t), intent(in)	ext_partners,
		type(states_elec_t), intent(inout), target	st,
		type(v_ks_t), intent(inout)	ks,
		type(hamiltonian_elec_t), intent(inout)	hm,
		logical, intent(inout)	from_scratch
	)

Definition at line 1117 of file td.F90.

td_load_restart_from_gs()

subroutine, public td_oct_m::td_load_restart_from_gs	(	type(td_t), intent(inout)	td,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(multicomm_t), intent(in)	mc,
		type(grid_t), intent(inout)	gr,
		type(partner_list_t), intent(in)	ext_partners,
		type(states_elec_t), intent(inout), target	st,
		type(v_ks_t), intent(inout)	ks,
		type(hamiltonian_elec_t), intent(inout)	hm
	)

Definition at line 1153 of file td.F90.

td_run_zero_iter()

subroutine td_oct_m::td_run_zero_iter ( type(td_t), intent(inout)  td, type(namespace_t), intent(in)  namespace, type(electron_space_t), intent(in)  space, type(grid_t), intent(inout)  gr, type(ions_t), intent(inout)  ions, type(states_elec_t), intent(inout)  st, type(v_ks_t), intent(inout)  ks, type(hamiltonian_elec_t), intent(inout)  hm, type(partner_list_t), intent(in)  ext_partners, type(output_t), intent(in)  outp, type(multicomm_t), intent(in)  mc  )

private

Definition at line 1195 of file td.F90.

td_read_coordinates()

subroutine td_oct_m::td_read_coordinates ( type(td_t), intent(in)  td, type(namespace_t), intent(in)  namespace, type(ions_t), intent(inout)  ions  )

private

reads the pos and vel from coordinates file

Definition at line 1240 of file td.F90.

td_dump()

subroutine, public td_oct_m::td_dump	(	type(td_t), intent(in)	td,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(v_ks_t), intent(in)	ks,
		type(partner_list_t), intent(in)	ext_partners,
		integer, intent(in)	iter,
		integer, intent(out)	ierr
	)

Definition at line 1285 of file td.F90.

td_load()

subroutine td_oct_m::td_load ( type(restart_t), intent(in)  restart, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(states_elec_t), intent(inout)  st, type(hamiltonian_elec_t), intent(inout)  hm, type(partner_list_t), intent(in)  ext_partners, type(td_t), intent(inout)  td, type(v_ks_t), intent(inout)  ks, integer, intent(out)  ierr  )

private

Definition at line 1373 of file td.F90.

td_load_frozen()

subroutine td_oct_m::td_load_frozen ( type(namespace_t), intent(in)  namespace, type(restart_t), intent(in)  restart, class(space_t), intent(in)  space, class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(inout)  st, type(hamiltonian_elec_t), intent(inout)  hm, integer, intent(out)  ierr  )

private

Definition at line 1467 of file td.F90.

td_get_from_scratch()

logical function, public td_oct_m::td_get_from_scratch

(

type(td_t), intent(in)

td

)

Definition at line 1509 of file td.F90.

td_set_from_scratch()

subroutine, public td_oct_m::td_set_from_scratch	(	type(td_t), intent(inout)	td,
		logical, intent(in)	from_scratch
	)

Definition at line 1520 of file td.F90.

Variable Documentation

ehrenfest

integer, parameter, public td_oct_m::ehrenfest = 1

Parameters.

Definition at line 201 of file td.F90.

bo

integer, parameter, public td_oct_m::bo = 2

Definition at line 201 of file td.F90.