v_ks_oct_m Module Reference

Data Types
type	v_ks_calc_t
type	v_ks_t

Functions/Subroutines
subroutine, public	v_ks_init (ks, namespace, gr, st, ions, mc, space, kpoints)
subroutine, public	v_ks_end (ks)
subroutine, public	v_ks_write_info (ks, iunit, namespace)
subroutine, public	v_ks_h_setup (namespace, space, gr, ions, ext_partners, st, ks, hm, calc_eigenval, calc_current)
subroutine, public	v_ks_calc (ks, namespace, space, hm, st, ions, ext_partners, calc_eigenval, time, calc_energy, calc_current, force_semilocal)
subroutine, public	v_ks_calc_start (ks, namespace, space, hm, st, ions, latt, ext_partners, time, calc_energy, calc_current, force_semilocal)
	This routine starts the calculation of the Kohn-Sham potential. The routine v_ks_calc_finish must be called to finish the calculation. The argument hm is not modified. The argument st can be modified after the function have been used. More...
subroutine, public	v_ks_calc_finish (ks, hm, namespace, space, latt, st, ext_partners, force_semilocal)
subroutine	v_ks_hartree (namespace, ks, space, hm, ext_partners)
	Hartree contribution to the KS potential. This function is designed to be used by v_ks_calc_finish and it cannot be called directly. More...
subroutine, public	v_ks_freeze_hxc (ks)
subroutine, public	v_ks_calculate_current (this, calc_cur)

Function/Subroutine Documentation

v_ks_init()

subroutine, public v_ks_oct_m::v_ks_init	(	type(v_ks_t), intent(inout)	ks,
		type(namespace_t), intent(in)	namespace,
		type(grid_t), intent(inout), target	gr,
		type(states_elec_t), intent(in)	st,
		type(ions_t), intent(inout)	ions,
		type(multicomm_t), intent(in)	mc,
		class(space_t), intent(in)	space,
		type(kpoints_t), intent(in)	kpoints
	)

Definition at line 242 of file v_ks.F90.

v_ks_end()

subroutine, public v_ks_oct_m::v_ks_end

(

type(v_ks_t), intent(inout)

ks

)

Definition at line 611 of file v_ks.F90.

v_ks_write_info()

subroutine, public v_ks_oct_m::v_ks_write_info	(	type(v_ks_t), intent(in)	ks,
		integer, intent(in), optional	iunit,
		type(namespace_t), intent(in), optional	namespace
	)

Definition at line 643 of file v_ks.F90.

v_ks_h_setup()

subroutine, public v_ks_oct_m::v_ks_h_setup	(	type(namespace_t), intent(in)	namespace,
		type(electron_space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(ions_t), intent(in)	ions,
		type(partner_list_t), intent(in)	ext_partners,
		type(states_elec_t), intent(inout)	st,
		type(v_ks_t), intent(inout)	ks,
		type(hamiltonian_elec_t), intent(inout)	hm,
		logical, intent(in), optional	calc_eigenval,
		logical, intent(in), optional	calc_current
	)

Parameters

[in]	calc_eigenval	default is true
[in]	calc_current	default is true

Definition at line 678 of file v_ks.F90.

v_ks_calc()

subroutine, public v_ks_oct_m::v_ks_calc	(	type(v_ks_t), intent(inout)	ks,
		type(namespace_t), intent(in)	namespace,
		type(electron_space_t), intent(in)	space,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(states_elec_t), intent(inout)	st,
		type(ions_t), intent(in)	ions,
		type(partner_list_t), intent(in)	ext_partners,
		logical, intent(in), optional	calc_eigenval,
		real(real64), intent(in), optional	time,
		logical, intent(in), optional	calc_energy,
		logical, intent(in), optional	calc_current,
		logical, intent(in), optional	force_semilocal
	)

Definition at line 730 of file v_ks.F90.

v_ks_calc_start()

subroutine, public v_ks_oct_m::v_ks_calc_start	(	type(v_ks_t), intent(inout), target	ks,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(hamiltonian_elec_t), intent(in), target	hm,
		type(states_elec_t), intent(inout)	st,
		type(ions_t), intent(in)	ions,
		type(lattice_vectors_t), intent(in)	latt,
		type(partner_list_t), intent(in)	ext_partners,
		real(real64), intent(in), optional	time,
		logical, intent(in), optional	calc_energy,
		logical, intent(in), optional	calc_current,
		logical, intent(in), optional	force_semilocal
	)

This routine starts the calculation of the Kohn-Sham potential. The routine v_ks_calc_finish must be called to finish the calculation. The argument hm is not modified. The argument st can be modified after the function have been used.

Parameters

[in]	hm	This MUST be intent(in), changes to hm are done in v_ks_calc_finish.
[in]	latt	Crystal lattice

Definition at line 772 of file v_ks.F90.

v_ks_calc_finish()

subroutine, public v_ks_oct_m::v_ks_calc_finish	(	type(v_ks_t), intent(inout), target	ks,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		type(states_elec_t), intent(inout)	st,
		type(partner_list_t), intent(in)	ext_partners,
		logical, intent(in), optional	force_semilocal
	)

Parameters

[in]

latt

Crystal lattice

Definition at line 1101 of file v_ks.F90.

v_ks_hartree()

subroutine v_ks_oct_m::v_ks_hartree ( type(namespace_t), intent(in)  namespace, type(v_ks_t), intent(inout)  ks, class(space_t), intent(in)  space, type(hamiltonian_elec_t), intent(inout)  hm, type(partner_list_t), intent(in)  ext_partners  )

private

Hartree contribution to the KS potential. This function is designed to be used by v_ks_calc_finish and it cannot be called directly.

PCM reaction field due to the electronic density

Definition at line 1377 of file v_ks.F90.

v_ks_freeze_hxc()

subroutine, public v_ks_oct_m::v_ks_freeze_hxc

(

type(v_ks_t), intent(inout)

ks

)

Definition at line 1424 of file v_ks.F90.

v_ks_calculate_current()

subroutine, public v_ks_oct_m::v_ks_calculate_current	(	type(v_ks_t), intent(inout)	this,
		logical, intent(in)	calc_cur
	)

Definition at line 1435 of file v_ks.F90.