cp_control_types::dft_control_type Type Reference

Data Fields
type(admm_control_type), pointer	admm_control => NULL()
type(period_efield_type), pointer	period_efield => NULL()
type(qs_control_type), pointer	qs_control => NULL()
type(rtp_control_type), pointer	rtp_control => NULL()
type(sccs_control_type), pointer	sccs_control => NULL()
type(tddfpt_control_type), pointer	tddfpt_control => NULL()
type(tddfpt2_control_type), pointer	tddfpt2_control => NULL()
type(xas_control_type), pointer	xas_control => NULL()
type(expot_control_type), pointer	expot_control => NULL()
type(maxwell_control_type), pointer	maxwell_control => NULL()
type(efield_p_type), dimension(:), pointer	efield_fields => NULL()
integer	nspins = 0
integer	charge = 0
integer	multiplicity = 0
integer	sic_method_id = 0
integer	plus_u_method_id = 0
integer	dir_surf_dip = 0
integer	nimages = 1
integer	sic_list_id = 0
integer	auto_basis_ri_aux = 1
integer	auto_basis_aux_fit = 1
integer	auto_basis_lri_aux = 1
integer	auto_basis_p_lri_aux = 1
integer	auto_basis_ri_hxc = 1
integer	auto_basis_ri_xas = 1
integer	auto_basis_ri_hfx = 1
real(kind=dp)	relax_multiplicity = 0.0_dp
real(kind=dp)	sic_scaling_a = 0.0_dp
real(kind=dp)	sic_scaling_b = 0.0_dp
real(kind=dp)	pos_dir_surf_dip = 0.0_dp
logical	do_tddfpt_calculation = .FALSE.
logical	do_xas_calculation = .FALSE.
logical	do_xas_tdp_calculation = .FALSE.
logical	drho_by_collocation = .FALSE.
logical	use_kinetic_energy_density = .FALSE.
logical	restricted = .FALSE.
logical	roks = .FALSE.
logical	uks = .FALSE.
logical	lsd = .FALSE.
logical	dft_plus_u = .FALSE.
logical	apply_efield = .FALSE.
logical	apply_efield_field = .FALSE.
logical	apply_vector_potential = .FALSE.
logical	apply_period_efield = .FALSE.
logical	apply_external_potential = .FALSE.
logical	eval_external_potential = .FALSE.
logical	do_admm = .FALSE.
logical	do_admm_dm = .FALSE.
logical	do_admm_mo = .FALSE.
logical	smear = .FALSE.
logical	low_spin_roks = .FALSE.
logical	apply_external_density = .FALSE.
logical	read_external_density = .FALSE.
logical	apply_external_vxc = .FALSE.
logical	read_external_vxc = .FALSE.
logical	correct_surf_dip = .FALSE.
logical	surf_dip_correct_switch = .FALSE.
logical	switch_surf_dip = .FALSE.
logical	correct_el_density_dip = .FALSE.
logical	do_sccs = .FALSE.
logical	apply_embed_pot = .FALSE.
logical	apply_dmfet_pot = .FALSE.

Detailed Description

Definition at line 559 of file cp_control_types.F.

Field Documentation

admm_control

type(admm_control_type), pointer cp_control_types::dft_control_type::admm_control => NULL()

Definition at line 560 of file cp_control_types.F.

period_efield

type(period_efield_type), pointer cp_control_types::dft_control_type::period_efield => NULL()

Definition at line 561 of file cp_control_types.F.

qs_control

type(qs_control_type), pointer cp_control_types::dft_control_type::qs_control => NULL()

Definition at line 562 of file cp_control_types.F.

rtp_control

type(rtp_control_type), pointer cp_control_types::dft_control_type::rtp_control => NULL()

Definition at line 563 of file cp_control_types.F.

sccs_control

type(sccs_control_type), pointer cp_control_types::dft_control_type::sccs_control => NULL()

Definition at line 564 of file cp_control_types.F.

tddfpt_control

type(tddfpt_control_type), pointer cp_control_types::dft_control_type::tddfpt_control => NULL()

Definition at line 565 of file cp_control_types.F.

tddfpt2_control

type(tddfpt2_control_type), pointer cp_control_types::dft_control_type::tddfpt2_control => NULL()

Definition at line 566 of file cp_control_types.F.

xas_control

type(xas_control_type), pointer cp_control_types::dft_control_type::xas_control => NULL()

Definition at line 567 of file cp_control_types.F.

expot_control

type(expot_control_type), pointer cp_control_types::dft_control_type::expot_control => NULL()

Definition at line 568 of file cp_control_types.F.

maxwell_control

type(maxwell_control_type), pointer cp_control_types::dft_control_type::maxwell_control => NULL()

Definition at line 569 of file cp_control_types.F.

efield_fields

type(efield_p_type), dimension(:), pointer cp_control_types::dft_control_type::efield_fields => NULL()

Definition at line 570 of file cp_control_types.F.

nspins

integer cp_control_types::dft_control_type::nspins = 0

Definition at line 572 of file cp_control_types.F.

charge

integer cp_control_types::dft_control_type::charge = 0

Definition at line 572 of file cp_control_types.F.

multiplicity

integer cp_control_types::dft_control_type::multiplicity = 0

Definition at line 572 of file cp_control_types.F.

sic_method_id

integer cp_control_types::dft_control_type::sic_method_id = 0

Definition at line 572 of file cp_control_types.F.

plus_u_method_id

integer cp_control_types::dft_control_type::plus_u_method_id = 0

Definition at line 572 of file cp_control_types.F.

dir_surf_dip

integer cp_control_types::dft_control_type::dir_surf_dip = 0

Definition at line 572 of file cp_control_types.F.

nimages

integer cp_control_types::dft_control_type::nimages = 1

Definition at line 572 of file cp_control_types.F.

sic_list_id

integer cp_control_types::dft_control_type::sic_list_id = 0

Definition at line 579 of file cp_control_types.F.

auto_basis_ri_aux

integer cp_control_types::dft_control_type::auto_basis_ri_aux = 1

Definition at line 580 of file cp_control_types.F.

auto_basis_aux_fit

integer cp_control_types::dft_control_type::auto_basis_aux_fit = 1

Definition at line 580 of file cp_control_types.F.

auto_basis_lri_aux

integer cp_control_types::dft_control_type::auto_basis_lri_aux = 1

Definition at line 580 of file cp_control_types.F.

auto_basis_p_lri_aux

integer cp_control_types::dft_control_type::auto_basis_p_lri_aux = 1

Definition at line 580 of file cp_control_types.F.

auto_basis_ri_hxc

integer cp_control_types::dft_control_type::auto_basis_ri_hxc = 1

Definition at line 580 of file cp_control_types.F.

auto_basis_ri_xas

integer cp_control_types::dft_control_type::auto_basis_ri_xas = 1

Definition at line 580 of file cp_control_types.F.

auto_basis_ri_hfx

integer cp_control_types::dft_control_type::auto_basis_ri_hfx = 1

Definition at line 580 of file cp_control_types.F.

relax_multiplicity

real(kind=dp) cp_control_types::dft_control_type::relax_multiplicity = 0.0_dp

Definition at line 587 of file cp_control_types.F.

sic_scaling_a

real(kind=dp) cp_control_types::dft_control_type::sic_scaling_a = 0.0_dp

Definition at line 587 of file cp_control_types.F.

sic_scaling_b

real(kind=dp) cp_control_types::dft_control_type::sic_scaling_b = 0.0_dp

Definition at line 587 of file cp_control_types.F.

pos_dir_surf_dip

real(kind=dp) cp_control_types::dft_control_type::pos_dir_surf_dip = 0.0_dp

Definition at line 587 of file cp_control_types.F.

do_tddfpt_calculation

logical cp_control_types::dft_control_type::do_tddfpt_calculation = .FALSE.

Definition at line 591 of file cp_control_types.F.

do_xas_calculation

logical cp_control_types::dft_control_type::do_xas_calculation = .FALSE.

Definition at line 591 of file cp_control_types.F.

do_xas_tdp_calculation

logical cp_control_types::dft_control_type::do_xas_tdp_calculation = .FALSE.

Definition at line 591 of file cp_control_types.F.

drho_by_collocation

logical cp_control_types::dft_control_type::drho_by_collocation = .FALSE.

Definition at line 591 of file cp_control_types.F.

use_kinetic_energy_density

logical cp_control_types::dft_control_type::use_kinetic_energy_density = .FALSE.

Definition at line 591 of file cp_control_types.F.

restricted

logical cp_control_types::dft_control_type::restricted = .FALSE.

Definition at line 591 of file cp_control_types.F.

roks

logical cp_control_types::dft_control_type::roks = .FALSE.

Definition at line 591 of file cp_control_types.F.

uks

logical cp_control_types::dft_control_type::uks = .FALSE.

Definition at line 591 of file cp_control_types.F.

lsd

logical cp_control_types::dft_control_type::lsd = .FALSE.

Definition at line 591 of file cp_control_types.F.

dft_plus_u

logical cp_control_types::dft_control_type::dft_plus_u = .FALSE.

Definition at line 591 of file cp_control_types.F.

apply_efield

logical cp_control_types::dft_control_type::apply_efield = .FALSE.

Definition at line 591 of file cp_control_types.F.

apply_efield_field

logical cp_control_types::dft_control_type::apply_efield_field = .FALSE.

Definition at line 591 of file cp_control_types.F.

apply_vector_potential

logical cp_control_types::dft_control_type::apply_vector_potential = .FALSE.

Definition at line 591 of file cp_control_types.F.

apply_period_efield

logical cp_control_types::dft_control_type::apply_period_efield = .FALSE.

Definition at line 591 of file cp_control_types.F.

apply_external_potential

logical cp_control_types::dft_control_type::apply_external_potential = .FALSE.

Definition at line 591 of file cp_control_types.F.

eval_external_potential

logical cp_control_types::dft_control_type::eval_external_potential = .FALSE.

Definition at line 591 of file cp_control_types.F.

do_admm

logical cp_control_types::dft_control_type::do_admm = .FALSE.

Definition at line 591 of file cp_control_types.F.

do_admm_dm

logical cp_control_types::dft_control_type::do_admm_dm = .FALSE.

Definition at line 591 of file cp_control_types.F.

do_admm_mo

logical cp_control_types::dft_control_type::do_admm_mo = .FALSE.

Definition at line 591 of file cp_control_types.F.

smear

logical cp_control_types::dft_control_type::smear = .FALSE.

Definition at line 591 of file cp_control_types.F.

low_spin_roks

logical cp_control_types::dft_control_type::low_spin_roks = .FALSE.

Definition at line 591 of file cp_control_types.F.

apply_external_density

logical cp_control_types::dft_control_type::apply_external_density = .FALSE.

Definition at line 591 of file cp_control_types.F.

read_external_density

logical cp_control_types::dft_control_type::read_external_density = .FALSE.

Definition at line 591 of file cp_control_types.F.

apply_external_vxc

logical cp_control_types::dft_control_type::apply_external_vxc = .FALSE.

Definition at line 591 of file cp_control_types.F.

read_external_vxc

logical cp_control_types::dft_control_type::read_external_vxc = .FALSE.

Definition at line 591 of file cp_control_types.F.

correct_surf_dip

logical cp_control_types::dft_control_type::correct_surf_dip = .FALSE.

Definition at line 591 of file cp_control_types.F.

surf_dip_correct_switch

logical cp_control_types::dft_control_type::surf_dip_correct_switch = .FALSE.

Definition at line 591 of file cp_control_types.F.

switch_surf_dip

logical cp_control_types::dft_control_type::switch_surf_dip = .FALSE.

Definition at line 591 of file cp_control_types.F.

correct_el_density_dip

logical cp_control_types::dft_control_type::correct_el_density_dip = .FALSE.

Definition at line 591 of file cp_control_types.F.

do_sccs

logical cp_control_types::dft_control_type::do_sccs = .FALSE.

Definition at line 591 of file cp_control_types.F.

apply_embed_pot

logical cp_control_types::dft_control_type::apply_embed_pot = .FALSE.

Definition at line 591 of file cp_control_types.F.

apply_dmfet_pot

logical cp_control_types::dft_control_type::apply_dmfet_pot = .FALSE.

Definition at line 591 of file cp_control_types.F.

---

The documentation for this type was generated from the following file:

• cp_control_types.F