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_check_generalized_overlap (ks, st, hm, namespace)
	Fence the spin treatments and theory levels / functionals that are not yet correct for ultrasoft/PAW. More...
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, 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	isdf_ace_compute_potentials (exxop, namespace, space, gr, hf_st, xst, kpoints)
	Temporary wrapper for selecting ISDF implementation computing application of the exact exchange operator on the KS states, in the ACE framework. More...
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)
subroutine, public	v_ks_update_dftu_energy (ks, namespace, hm, st, int_dft_u)
	Update the value of <\psi | V_U | \psi>, where V_U is the DFT+U potential. More...
logical function, public	v_ks_is_orbital_dependent (ks)
	Is the theory method and functional orbital-dependent? More...

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 230 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 578 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 609 of file v_ks.F90.

v_ks_check_generalized_overlap()

subroutine, public v_ks_oct_m::v_ks_check_generalized_overlap	(	type(v_ks_t), intent(in)	ks,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(namespace_t), intent(in)	namespace
	)

Fence the spin treatments and theory levels / functionals that are not yet correct for ultrasoft/PAW.

With a generalized overlap (ultrasoft/PAW) the density is reconstructed as n = sum_n f_n |psi~_n|^2 + sum_ij rho_ij Q_ij(r) (Vanderbilt PRB 41, 7892 (1990); Laasonen et al. PRB 47, 10142 (1993)). Any correction that is an explicit functional of n(r) and whose potential enters as a local multiplicative V(r) is handled by the existing machinery, because strho already carries the augmentation and update_dij screens D_ij with the full V_eff. This covers LDA, GGA, ADSIC and the Amaldi correction, for unpolarized calculations.

It does NOT cover:

• spin-polarized calculations: the screened D_ij is built from a single spin channel of V_eff.
• noncollinear (spinor) calculations: the spinor augmentation density is not implemented.
• meta-GGA: tau is built from the pseudo orbitals only; the tau-augmentation is missing.
• hybrids / Hartree-Fock: the exact-exchange codensity and its D-screening are not augmented (see Wu, Selloni, Car PRB 79, 085102 (2009)).
• PZ-SIC via OEP: orbital-resolved augmentation plus OEP in the generalized-overlap setting.
• DFT+U: the occupation matrix needs the S-augmented projection <psi~|S|phi> (Cococcioni and de Gironcoli PRB 71, 035105 (2005)), not the bare <phi|psi~> used here.

This must be called AFTER the Hamiltonian has set strequires_generalized_overlap.

Definition at line 665 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 710 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 763 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), target	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	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 818 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 1135 of file v_ks.F90.

isdf_ace_compute_potentials()

subroutine v_ks_oct_m::isdf_ace_compute_potentials ( type(exchange_operator_t), intent(in)  exxop, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, class(mesh_t), intent(in)  gr, type(states_elec_t), intent(in)  hf_st, type(states_elec_t), intent(inout)  xst, type(kpoints_t), intent(in)  kpoints  )

private

Temporary wrapper for selecting ISDF implementation computing application of the exact exchange operator on the KS states, in the ACE framework.

Parameters

[in]	hf_st	Current Kohn-Sham states
[in,out]	xst	V_X operating on all states (W in ACE)

Definition at line 1439 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 1465 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 1512 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 1523 of file v_ks.F90.

v_ks_update_dftu_energy()

subroutine, public v_ks_oct_m::v_ks_update_dftu_energy	(	type(v_ks_t), intent(inout)	ks,
		type(namespace_t), intent(in)	namespace,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(states_elec_t), intent(inout)	st,
		real(real64), intent(out)	int_dft_u
	)

Update the value of <\psi | V_U | \psi>, where V_U is the DFT+U potential.

Definition at line 1535 of file v_ks.F90.

v_ks_is_orbital_dependent()

logical function, public v_ks_oct_m::v_ks_is_orbital_dependent

(

type(v_ks_t), intent(in)

ks

)

Is the theory method and functional orbital-dependent?

Definition at line 1558 of file v_ks.F90.