Detailed Description

Definition at line 179 of file em_resp.F90.

Private Attributes
class(perturbation_t), pointer	perturbation

integer	nsigma
	1: consider only positive values of the frequency 2: consider both positive and negative More...

integer	nfactor
	1: only one frequency needed 2: two frequencies (complex conjugate for magneto-optics) 3: three frequencies (for the hyperpolarizabilities) More...

integer	nomega
	number of frequencies to consider More...

real(real64)	eta
	small imaginary part to add to the frequency More...

real(real64), dimension(3)	freq_factor

real(real64), dimension(:), allocatable	omega
	the frequencies to consider More...

type(lr_t), dimension(:,:,:), allocatable	lr
	linear response for (spacedim, nsigma, nfactor) More...

complex(real64), dimension(:, :, :, :), allocatable	alpha_k
	contributions of k-points to the linear polarizability More...

complex(real64), dimension(:, :, :, :), allocatable	alpha_be_k
	contributions of k-points to the magneto-optical response More...

logical	calc_hyperpol

complex(real64), dimension(3, 3, 3)	alpha
	the linear polarizability More...

complex(real64), dimension(3, 3, 3)	alpha_be
	the magneto-optical response More...

complex(real64), dimension(3, 3, 3)	alpha0
	the linear polarizability without G = G` = 0 term of the LRC kernel More...

complex(real64), dimension(3, 3, 3)	alpha_be0
	the magneto-optical response without G = G` = 0 term of the LRC kernel More...

complex(real64), dimension(3, 3, 3)	beta
	first hyperpolarizability More...

complex(real64), dimension(3, 3)	chi_para
	The paramagnetic part of the susceptibility. More...

complex(real64), dimension(3, 3)	chi_dia
	The diamagnetic part of the susceptibility. More...

complex(real64), dimension(3)	magn
	The orbital magnetization. More...

logical, dimension(1:3)	ok
	whether calculation is converged More...

logical	force_no_kdotp
	whether to use kdotp run for periodic system More...

logical	calc_rotatory
	whether to calculate rotatory response More...

logical	calc_born
	whether to calculate Born effective charges More...

type(born_charges_t), dimension(3)	born_charges
	one set for each frequency factor More...

logical	occ_response
	whether to calculate full response in Sternheimer eqn. More...

logical	wfns_from_scratch
	whether to ignore restart LR wfns and initialize to zero More...

logical	calc_magnetooptics
	whether to calculate magneto-optical response More...

logical	magnetooptics_nohvar
	whether to consider corrections to exchange-correlation and Hartree terms for magnetic perturbations in magneto-optics More...

logical	kpt_output
	whether to include in the output contributions of different k-points to dielectric constant More...

logical	lrc_kernel
	whether the LRC kernel is used More...

Member Data Documentation

◆ perturbation

class(perturbation_t), pointer em_resp_oct_m::em_resp_t::perturbation

private

Definition at line 181 of file em_resp.F90.

◆ nsigma

integer em_resp_oct_m::em_resp_t::nsigma

private

1: consider only positive values of the frequency 2: consider both positive and negative

Definition at line 183 of file em_resp.F90.

◆ nfactor

integer em_resp_oct_m::em_resp_t::nfactor

private

1: only one frequency needed 2: two frequencies (complex conjugate for magneto-optics) 3: three frequencies (for the hyperpolarizabilities)

Definition at line 185 of file em_resp.F90.

◆ nomega

integer em_resp_oct_m::em_resp_t::nomega

private

number of frequencies to consider

Definition at line 188 of file em_resp.F90.

◆ eta

real(real64) em_resp_oct_m::em_resp_t::eta

private

small imaginary part to add to the frequency

Definition at line 190 of file em_resp.F90.

◆ freq_factor

real(real64), dimension(3) em_resp_oct_m::em_resp_t::freq_factor

private

Definition at line 191 of file em_resp.F90.

◆ omega

real(real64), dimension(:), allocatable em_resp_oct_m::em_resp_t::omega

private

the frequencies to consider

Definition at line 192 of file em_resp.F90.

◆ lr

type(lr_t), dimension(:,:,:), allocatable em_resp_oct_m::em_resp_t::lr

private

linear response for (spacedim, nsigma, nfactor)

Definition at line 193 of file em_resp.F90.

◆ alpha_k

complex(real64), dimension(:, :, :, :), allocatable em_resp_oct_m::em_resp_t::alpha_k

private

contributions of k-points to the linear polarizability

Definition at line 194 of file em_resp.F90.

◆ alpha_be_k

complex(real64), dimension(:, :, :, :), allocatable em_resp_oct_m::em_resp_t::alpha_be_k

private

contributions of k-points to the magneto-optical response

Definition at line 196 of file em_resp.F90.

◆ calc_hyperpol

logical em_resp_oct_m::em_resp_t::calc_hyperpol

private

Definition at line 198 of file em_resp.F90.

◆ alpha

complex(real64), dimension(3, 3, 3) em_resp_oct_m::em_resp_t::alpha

private

the linear polarizability

Definition at line 199 of file em_resp.F90.

◆ alpha_be

complex(real64), dimension(3, 3, 3) em_resp_oct_m::em_resp_t::alpha_be

private

the magneto-optical response

Definition at line 200 of file em_resp.F90.

◆ alpha0

complex(real64), dimension(3, 3, 3) em_resp_oct_m::em_resp_t::alpha0

private

the linear polarizability without G = G` = 0 term of the LRC kernel

Definition at line 201 of file em_resp.F90.

◆ alpha_be0

complex(real64), dimension(3, 3, 3) em_resp_oct_m::em_resp_t::alpha_be0

private

the magneto-optical response without G = G` = 0 term of the LRC kernel

Definition at line 203 of file em_resp.F90.

◆ beta

complex(real64), dimension (3, 3, 3) em_resp_oct_m::em_resp_t::beta

private

first hyperpolarizability

Definition at line 205 of file em_resp.F90.

◆ chi_para

complex(real64), dimension(3, 3) em_resp_oct_m::em_resp_t::chi_para

private

The paramagnetic part of the susceptibility.

Definition at line 207 of file em_resp.F90.

◆ chi_dia

complex(real64), dimension (3, 3) em_resp_oct_m::em_resp_t::chi_dia

private

The diamagnetic part of the susceptibility.

Definition at line 208 of file em_resp.F90.

◆ magn

complex(real64), dimension(3) em_resp_oct_m::em_resp_t::magn

private

The orbital magnetization.

Definition at line 209 of file em_resp.F90.

◆ ok

logical, dimension(1:3) em_resp_oct_m::em_resp_t::ok

private

whether calculation is converged

Definition at line 211 of file em_resp.F90.

◆ force_no_kdotp

logical em_resp_oct_m::em_resp_t::force_no_kdotp

private

whether to use kdotp run for periodic system

Definition at line 212 of file em_resp.F90.

◆ calc_rotatory

logical em_resp_oct_m::em_resp_t::calc_rotatory

private

whether to calculate rotatory response

Definition at line 214 of file em_resp.F90.

◆ calc_born

logical em_resp_oct_m::em_resp_t::calc_born

private

whether to calculate Born effective charges

Definition at line 215 of file em_resp.F90.

◆ born_charges

type(born_charges_t), dimension(3) em_resp_oct_m::em_resp_t::born_charges

private

one set for each frequency factor

Definition at line 216 of file em_resp.F90.

◆ occ_response

logical em_resp_oct_m::em_resp_t::occ_response

private

whether to calculate full response in Sternheimer eqn.

Definition at line 217 of file em_resp.F90.

◆ wfns_from_scratch

logical em_resp_oct_m::em_resp_t::wfns_from_scratch

private

whether to ignore restart LR wfns and initialize to zero

Definition at line 218 of file em_resp.F90.

◆ calc_magnetooptics

logical em_resp_oct_m::em_resp_t::calc_magnetooptics

private

whether to calculate magneto-optical response

Definition at line 219 of file em_resp.F90.

◆ magnetooptics_nohvar

logical em_resp_oct_m::em_resp_t::magnetooptics_nohvar

private

whether to consider corrections to exchange-correlation and Hartree terms for magnetic perturbations in magneto-optics

Definition at line 220 of file em_resp.F90.

◆ kpt_output

logical em_resp_oct_m::em_resp_t::kpt_output

private

whether to include in the output contributions of different k-points to dielectric constant

Definition at line 222 of file em_resp.F90.

◆ lrc_kernel

logical em_resp_oct_m::em_resp_t::lrc_kernel

private

whether the LRC kernel is used

Definition at line 224 of file em_resp.F90.

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

sternheimer/em_resp.F90

Detailed Description

Private Attributes

Member Data Documentation

◆ perturbation

◆ nsigma

◆ nfactor

◆ nomega

◆ eta

◆ freq_factor

◆ omega

◆ lr

◆ alpha_k

◆ alpha_be_k

◆ calc_hyperpol

◆ alpha

◆ alpha_be

◆ alpha0

◆ alpha_be0

◆ beta

◆ chi_para

◆ chi_dia

◆ magn

◆ ok

◆ force_no_kdotp

◆ calc_rotatory

◆ calc_born

◆ born_charges

◆ occ_response

◆ wfns_from_scratch

◆ calc_magnetooptics

◆ magnetooptics_nohvar

◆ kpt_output

◆ lrc_kernel