Detailed Description

Definition at line 202 of file sternheimer.F90.

Public Attributes
logical, public	has_photons
	switch on electron-photon coupling More...

real(real64), dimension(:, :), allocatable, public	dphoton_coord_q
	photon displacement coordinate More...

complex(real64), dimension(:, :), allocatable, public	zphoton_coord_q
	photon displacement coordinate More...

Private Member Functions
procedure	add_fxc => sternheimer_add_fxc

procedure	add_hartree => sternheimer_add_hartree

Private Attributes
type(linear_solver_t)	solver

type(mix_t)	mixer

type(mixfield_t), pointer	mixfield

type(scf_tol_t)	scf_tol

real(real64), dimension(:,:,:), allocatable	fxc
	linear change of the XC potential (fxc) More...

real(real64), dimension(:,:,:,:,:), allocatable	fxc_grad
	gradient terms of fxc, for GGA kernels More...

real(real64), dimension(:,:,:,:), allocatable	fxc_grad_spin
	extra gradient terms of fxc, for spin-polarized GGA More...

logical	gga = .false.
	whether the XC kernel has GGA gradient terms More...

real(real64), dimension(:,:,:,:), allocatable	kxc
	quadratic change of the XC potential (kxc) More...

real(real64), dimension(:, :, :, :), pointer, contiguous	drhs => NULL()
	precomputed bare perturbation on RHS More...

complex(real64), dimension(:, :, :, :), pointer, contiguous	zrhs => NULL()

real(real64), dimension(:, :, :, :, :), pointer, contiguous	dinhomog => NULL()
	fixed inhomogeneous term on RHS More...

complex(real64), dimension(:, :, :, :, :), pointer, contiguous	zinhomog => NULL()

logical	add_fxc_kernel

logical	ok

logical	occ_response

logical	last_occ_response

logical	occ_response_by_sternheimer

logical	preorthogonalization

real(real64)	domega
	current frequency for which we solve the freq.-dep. equation More...

complex(real64)	zomega
	current frequency for which we solve the freq.-dep. equation More...

real(real64)	pt_eta
	broadening for photonic subsystem More...

type(photon_mode_t)	pt_modes

real(real64)	coeff_hartree

Member Function/Subroutine Documentation

◆ add_fxc()

procedure sternheimer_oct_m::sternheimer_t::add_fxc

private

Definition at line 233 of file sternheimer.F90.

◆ add_hartree()

procedure sternheimer_oct_m::sternheimer_t::add_hartree

private

Definition at line 234 of file sternheimer.F90.

Member Data Documentation

◆ solver

type(linear_solver_t) sternheimer_oct_m::sternheimer_t::solver

private

Definition at line 204 of file sternheimer.F90.

◆ mixer

type(mix_t) sternheimer_oct_m::sternheimer_t::mixer

private

Definition at line 205 of file sternheimer.F90.

◆ mixfield

type(mixfield_t), pointer sternheimer_oct_m::sternheimer_t::mixfield

private

Definition at line 206 of file sternheimer.F90.

◆ scf_tol

type(scf_tol_t) sternheimer_oct_m::sternheimer_t::scf_tol

private

Definition at line 207 of file sternheimer.F90.

◆ fxc

real(real64), dimension(:,:,:), allocatable sternheimer_oct_m::sternheimer_t::fxc

private

linear change of the XC potential (fxc)

Definition at line 208 of file sternheimer.F90.

◆ fxc_grad

real(real64), dimension(:,:,:,:,:), allocatable sternheimer_oct_m::sternheimer_t::fxc_grad

private

gradient terms of fxc, for GGA kernels

Definition at line 209 of file sternheimer.F90.

◆ fxc_grad_spin

real(real64), dimension(:,:,:,:), allocatable sternheimer_oct_m::sternheimer_t::fxc_grad_spin

private

extra gradient terms of fxc, for spin-polarized GGA

Definition at line 210 of file sternheimer.F90.

◆ gga

logical sternheimer_oct_m::sternheimer_t::gga = .false.

private

whether the XC kernel has GGA gradient terms

Definition at line 211 of file sternheimer.F90.

◆ kxc

real(real64), dimension(:,:,:,:), allocatable sternheimer_oct_m::sternheimer_t::kxc

private

quadratic change of the XC potential (kxc)

Definition at line 212 of file sternheimer.F90.

◆ drhs

real(real64), dimension(:, :, :, :), pointer, contiguous sternheimer_oct_m::sternheimer_t::drhs => NULL()

private

precomputed bare perturbation on RHS

Definition at line 213 of file sternheimer.F90.

◆ zrhs

complex(real64), dimension(:, :, :, :), pointer, contiguous sternheimer_oct_m::sternheimer_t::zrhs => NULL()

private

Definition at line 214 of file sternheimer.F90.

◆ dinhomog

real(real64), dimension(:, :, :, :, :), pointer, contiguous sternheimer_oct_m::sternheimer_t::dinhomog => NULL()

private

fixed inhomogeneous term on RHS

Definition at line 215 of file sternheimer.F90.

◆ zinhomog

complex(real64), dimension(:, :, :, :, :), pointer, contiguous sternheimer_oct_m::sternheimer_t::zinhomog => NULL()

private

Definition at line 216 of file sternheimer.F90.

◆ add_fxc_kernel

logical sternheimer_oct_m::sternheimer_t::add_fxc_kernel

private

Definition at line 217 of file sternheimer.F90.

◆ ok

logical sternheimer_oct_m::sternheimer_t::ok

private

Definition at line 218 of file sternheimer.F90.

◆ occ_response

logical sternheimer_oct_m::sternheimer_t::occ_response

private

Definition at line 219 of file sternheimer.F90.

◆ last_occ_response

logical sternheimer_oct_m::sternheimer_t::last_occ_response

private

Definition at line 220 of file sternheimer.F90.

◆ occ_response_by_sternheimer

logical sternheimer_oct_m::sternheimer_t::occ_response_by_sternheimer

private

Definition at line 221 of file sternheimer.F90.

◆ preorthogonalization

logical sternheimer_oct_m::sternheimer_t::preorthogonalization

private

Definition at line 222 of file sternheimer.F90.

◆ has_photons

logical, public sternheimer_oct_m::sternheimer_t::has_photons

switch on electron-photon coupling

Definition at line 223 of file sternheimer.F90.

◆ domega

real(real64) sternheimer_oct_m::sternheimer_t::domega

private

current frequency for which we solve the freq.-dep. equation

Definition at line 224 of file sternheimer.F90.

◆ zomega

complex(real64) sternheimer_oct_m::sternheimer_t::zomega

private

current frequency for which we solve the freq.-dep. equation

Definition at line 225 of file sternheimer.F90.

◆ dphoton_coord_q

real(real64), dimension(:, :), allocatable, public sternheimer_oct_m::sternheimer_t::dphoton_coord_q

photon displacement coordinate

Definition at line 226 of file sternheimer.F90.

◆ zphoton_coord_q

complex(real64), dimension(:, :), allocatable, public sternheimer_oct_m::sternheimer_t::zphoton_coord_q

photon displacement coordinate

Definition at line 227 of file sternheimer.F90.

◆ pt_eta

real(real64) sternheimer_oct_m::sternheimer_t::pt_eta

private

broadening for photonic subsystem

Definition at line 228 of file sternheimer.F90.

◆ pt_modes

type(photon_mode_t) sternheimer_oct_m::sternheimer_t::pt_modes

private

Definition at line 229 of file sternheimer.F90.

◆ coeff_hartree

real(real64) sternheimer_oct_m::sternheimer_t::coeff_hartree

private

Definition at line 231 of file sternheimer.F90.

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

sternheimer/sternheimer.F90

Detailed Description

Public Attributes

Private Member Functions

Private Attributes

Member Function/Subroutine Documentation

◆ add_fxc()

◆ add_hartree()

Member Data Documentation

◆ solver

◆ mixer

◆ mixfield

◆ scf_tol

◆ fxc

◆ fxc_grad

◆ fxc_grad_spin

◆ gga

◆ kxc

◆ drhs

◆ zrhs

◆ dinhomog

◆ zinhomog

◆ add_fxc_kernel

◆ ok

◆ occ_response

◆ last_occ_response

◆ occ_response_by_sternheimer

◆ preorthogonalization

◆ has_photons

◆ domega

◆ zomega

◆ dphoton_coord_q

◆ zphoton_coord_q

◆ pt_eta

◆ pt_modes

◆ coeff_hartree