Data Fields
logical	enabled = .FALSE.
	compute TDDFPT excitation energies and oscillator strengths

integer	nstates = 0
	number of excited states to converge

integer	niters = 0
	maximal number of iterations to be performed

integer	nkvs = 0
	maximal number of Krylov space vectors

integer	nlumo = 0
	number of unoccupied (virtual) molecular orbitals to consider

integer	nprocs = 0
	minimal number of MPI processes to be used per excited state

integer	kernel = 0
	type of kernel function/approximation to use

logical	do_hfx = .FALSE.
	for full kernel, do we have HFX/ADMM

logical	do_admm = .FALSE.

logical	do_hfxsr = .FALSE.
	for full kernel, do we have short-range/long-range HFX and/or Kxc potential

logical	hfxsr_re_int = .TRUE.

integer	hfxsr_primbas = 0

logical	do_hfxlr = .FALSE.

real(kind=dp)	hfxlr_rcut = 0.0_dp

real(kind=dp)	hfxlr_scale = 0.0_dp

logical	do_exck = .FALSE.

type(stda_control_type)	stda_control = stda_control_type()
	options used in sTDA calculation (Kernel)

integer	oe_corr = 0
	algorithm to correct orbital energies

real(kind=dp)	ev_shift = 0.0_dp
	eigenvalue shifts

real(kind=dp)	eos_shift = 0.0_dp

real(kind=dp)	conv = 0.0_dp
	target accuracy

real(kind=dp)	min_excitation_amplitude = 0.0_dp
	the smallest excitation amplitude to print

real(kind=dp)	orthogonal_eps = 0.0_dp
	threshold which controls when two wave functions considered to be orthogonal: maxabs(Ci^T * S * Cj) <= orthogonal_eps

logical	is_restart = .FALSE.
	read guess wave functions from restart file if exists

logical	rks_triplets = .FALSE.
	compute triplet excited states using spin-unpolarised molecular orbitals

logical	do_lrigpw = .FALSE.
	local resolution of identity for Coulomb contribution

integer	auto_basis_p_lri_aux = 1

logical	admm_symm = .FALSE.
	use symmetric definition of ADMM Kernel correction

logical	admm_xc_correction = .FALSE.
	Use/Ignore possible ADMM Kernel XC correction.

integer	dipole_form = 0

integer	dipole_reference = 0
	type of the reference point used for calculation of electrostatic dipole moments

real(kind=dp), dimension(:), pointer	dipole_ref_point => NULL()
	user-defined reference point

logical	do_soc = .FALSE.

integer	mgrid_ngrids = 0
	number of plain-wave grids

logical	mgrid_commensurate_mgrids = .FALSE.
	create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)

logical	mgrid_is_explicit = .FALSE.
	signals that MGRID section has been explicitly given. Other mgrid_* variables are not initialised when it is equal to .FALSE. as in this case the default set of plain-wave grids will be used

logical	mgrid_realspace_mgrids = .FALSE.
	same as qs_controlrealspace_mgrids

logical	mgrid_skip_load_balance = .FALSE.
	do not perform load balancing

real(kind=dp)	mgrid_cutoff = 0.0_dp
	cutoff value at the finest grid level

real(kind=dp)	mgrid_progression_factor = 0.0_dp
	cutoff at the next grid level will be smaller then the cutoff at the current grid by this number of times

real(kind=dp)	mgrid_relative_cutoff = 0.0_dp
	cutoff that determines to which grid a particular Gaussian function will be mapped

real(kind=dp), dimension(:), pointer	mgrid_e_cutoff => NULL()
	manually provided the list of cutoff values for each grid level (when it is null(), the cutoff values will be assigned automatically)

Detailed Description

Definition at line 465 of file cp_control_types.F.

Field Documentation

◆ enabled

logical cp_control_types::tddfpt2_control_type::enabled = .FALSE.

compute TDDFPT excitation energies and oscillator strengths

Definition at line 467 of file cp_control_types.F.

◆ nstates

integer cp_control_types::tddfpt2_control_type::nstates = 0

number of excited states to converge

Definition at line 469 of file cp_control_types.F.

◆ niters

integer cp_control_types::tddfpt2_control_type::niters = 0

maximal number of iterations to be performed

Definition at line 471 of file cp_control_types.F.

◆ nkvs

integer cp_control_types::tddfpt2_control_type::nkvs = 0

maximal number of Krylov space vectors

Definition at line 473 of file cp_control_types.F.

◆ nlumo

integer cp_control_types::tddfpt2_control_type::nlumo = 0

number of unoccupied (virtual) molecular orbitals to consider

Definition at line 475 of file cp_control_types.F.

◆ nprocs

integer cp_control_types::tddfpt2_control_type::nprocs = 0

minimal number of MPI processes to be used per excited state

Definition at line 477 of file cp_control_types.F.

◆ kernel

integer cp_control_types::tddfpt2_control_type::kernel = 0

type of kernel function/approximation to use

Definition at line 479 of file cp_control_types.F.

◆ do_hfx

logical cp_control_types::tddfpt2_control_type::do_hfx = .FALSE.

for full kernel, do we have HFX/ADMM

Definition at line 481 of file cp_control_types.F.

◆ do_admm

logical cp_control_types::tddfpt2_control_type::do_admm = .FALSE.

Definition at line 482 of file cp_control_types.F.

◆ do_hfxsr

logical cp_control_types::tddfpt2_control_type::do_hfxsr = .FALSE.

for full kernel, do we have short-range/long-range HFX and/or Kxc potential

Definition at line 484 of file cp_control_types.F.

◆ hfxsr_re_int

logical cp_control_types::tddfpt2_control_type::hfxsr_re_int = .TRUE.

Definition at line 485 of file cp_control_types.F.

◆ hfxsr_primbas

integer cp_control_types::tddfpt2_control_type::hfxsr_primbas = 0

Definition at line 486 of file cp_control_types.F.

◆ do_hfxlr

logical cp_control_types::tddfpt2_control_type::do_hfxlr = .FALSE.

Definition at line 487 of file cp_control_types.F.

◆ hfxlr_rcut

real(kind=dp) cp_control_types::tddfpt2_control_type::hfxlr_rcut = 0.0_dp

Definition at line 488 of file cp_control_types.F.

◆ hfxlr_scale

real(kind=dp) cp_control_types::tddfpt2_control_type::hfxlr_scale = 0.0_dp

Definition at line 488 of file cp_control_types.F.

◆ do_exck

logical cp_control_types::tddfpt2_control_type::do_exck = .FALSE.

Definition at line 489 of file cp_control_types.F.

◆ stda_control

type(stda_control_type) cp_control_types::tddfpt2_control_type::stda_control = stda_control_type()

options used in sTDA calculation (Kernel)

Definition at line 491 of file cp_control_types.F.

◆ oe_corr

integer cp_control_types::tddfpt2_control_type::oe_corr = 0

algorithm to correct orbital energies

Definition at line 493 of file cp_control_types.F.

◆ ev_shift

real(kind=dp) cp_control_types::tddfpt2_control_type::ev_shift = 0.0_dp

eigenvalue shifts

Definition at line 495 of file cp_control_types.F.

◆ eos_shift

real(kind=dp) cp_control_types::tddfpt2_control_type::eos_shift = 0.0_dp

Definition at line 495 of file cp_control_types.F.

◆ conv

real(kind=dp) cp_control_types::tddfpt2_control_type::conv = 0.0_dp

target accuracy

Definition at line 497 of file cp_control_types.F.

◆ min_excitation_amplitude

real(kind=dp) cp_control_types::tddfpt2_control_type::min_excitation_amplitude = 0.0_dp

the smallest excitation amplitude to print

Definition at line 499 of file cp_control_types.F.

◆ orthogonal_eps

real(kind=dp) cp_control_types::tddfpt2_control_type::orthogonal_eps = 0.0_dp

threshold which controls when two wave functions considered to be orthogonal: maxabs(Ci^T * S * Cj) <= orthogonal_eps

Definition at line 502 of file cp_control_types.F.

◆ is_restart

logical cp_control_types::tddfpt2_control_type::is_restart = .FALSE.

read guess wave functions from restart file if exists

Definition at line 504 of file cp_control_types.F.

◆ rks_triplets

logical cp_control_types::tddfpt2_control_type::rks_triplets = .FALSE.

compute triplet excited states using spin-unpolarised molecular orbitals

Definition at line 506 of file cp_control_types.F.

◆ do_lrigpw

logical cp_control_types::tddfpt2_control_type::do_lrigpw = .FALSE.

local resolution of identity for Coulomb contribution

Definition at line 508 of file cp_control_types.F.

◆ auto_basis_p_lri_aux

integer cp_control_types::tddfpt2_control_type::auto_basis_p_lri_aux = 1

Definition at line 510 of file cp_control_types.F.

◆ admm_symm

logical cp_control_types::tddfpt2_control_type::admm_symm = .FALSE.

use symmetric definition of ADMM Kernel correction

Definition at line 512 of file cp_control_types.F.

◆ admm_xc_correction

logical cp_control_types::tddfpt2_control_type::admm_xc_correction = .FALSE.

Use/Ignore possible ADMM Kernel XC correction.

Definition at line 514 of file cp_control_types.F.

◆ dipole_form

integer cp_control_types::tddfpt2_control_type::dipole_form = 0

Definition at line 519 of file cp_control_types.F.

◆ dipole_reference

integer cp_control_types::tddfpt2_control_type::dipole_reference = 0

type of the reference point used for calculation of electrostatic dipole moments

Definition at line 521 of file cp_control_types.F.

◆ dipole_ref_point

real(kind=dp), dimension(:), pointer cp_control_types::tddfpt2_control_type::dipole_ref_point => NULL()

user-defined reference point

Definition at line 523 of file cp_control_types.F.

◆ do_soc

logical cp_control_types::tddfpt2_control_type::do_soc = .FALSE.

Definition at line 526 of file cp_control_types.F.

◆ mgrid_ngrids

integer cp_control_types::tddfpt2_control_type::mgrid_ngrids = 0

number of plain-wave grids

Definition at line 531 of file cp_control_types.F.

◆ mgrid_commensurate_mgrids

logical cp_control_types::tddfpt2_control_type::mgrid_commensurate_mgrids = .FALSE.

create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)

Definition at line 533 of file cp_control_types.F.

◆ mgrid_is_explicit

logical cp_control_types::tddfpt2_control_type::mgrid_is_explicit = .FALSE.

signals that MGRID section has been explicitly given. Other mgrid_* variables are not initialised when it is equal to .FALSE. as in this case the default set of plain-wave grids will be used

Definition at line 537 of file cp_control_types.F.

◆ mgrid_realspace_mgrids

logical cp_control_types::tddfpt2_control_type::mgrid_realspace_mgrids = .FALSE.

same as qs_controlrealspace_mgrids

Definition at line 539 of file cp_control_types.F.

◆ mgrid_skip_load_balance

logical cp_control_types::tddfpt2_control_type::mgrid_skip_load_balance = .FALSE.

do not perform load balancing

Definition at line 541 of file cp_control_types.F.

◆ mgrid_cutoff

real(kind=dp) cp_control_types::tddfpt2_control_type::mgrid_cutoff = 0.0_dp

cutoff value at the finest grid level

Definition at line 543 of file cp_control_types.F.

◆ mgrid_progression_factor

real(kind=dp) cp_control_types::tddfpt2_control_type::mgrid_progression_factor = 0.0_dp

cutoff at the next grid level will be smaller then the cutoff at the current grid by this number of times

Definition at line 546 of file cp_control_types.F.

◆ mgrid_relative_cutoff

real(kind=dp) cp_control_types::tddfpt2_control_type::mgrid_relative_cutoff = 0.0_dp

cutoff that determines to which grid a particular Gaussian function will be mapped

Definition at line 548 of file cp_control_types.F.

◆ mgrid_e_cutoff

real(kind=dp), dimension(:), pointer cp_control_types::tddfpt2_control_type::mgrid_e_cutoff => NULL()

manually provided the list of cutoff values for each grid level (when it is null(), the cutoff values will be assigned automatically)

Definition at line 551 of file cp_control_types.F.

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

cp_control_types.F

Data Fields