em_resp_calc_oct_m Module Reference

Data Types
type	matrix_t

Functions/Subroutines
subroutine, public	lr_calc_current (st, space, gr, lr, lr_m)
character(len=12) function, public	freq2str (freq)
character(len=100) function, public	em_rho_tag (freq, dir, dir2, ipert)
character(len=100) function, public	em_wfs_tag (idir, ifactor, idir2, ipert)
integer pure function, public	magn_dir (dir, ind)
character(len=2) pure function	index2pert (ipert)
subroutine, public	dlr_calc_elf (st, space, gr, kpoints, lr, lr_m)
subroutine, public	dcalc_polarizability_periodic (space, mesh, symm, st, em_lr, kdotp_lr, nsigma, zpol, ndir, zpol_k)
	alpha_ij(w) = -e sum(m occ, k) [(<u_mk(0)|-id/dk_i)|u_mkj(1)(w)> + <u_mkj(1)(-w)|(-id/dk_i|u_mk(0)>)] More...
subroutine, public	dcalc_polarizability_finite (namespace, space, gr, st, hm, lr, nsigma, pert, zpol, doalldirs, ndir)
	alpha_ij(w) = - sum(m occ) [<psi_m(0)|r_i|psi_mj(1)(w)> + <psi_mj(1)(-w)|r_i|psi_m(0)>] minus sign is from electronic charge -e More...
subroutine, public	dlr_calc_susceptibility (namespace, space, gr, st, hm, lr, nsigma, pert, chi_para, chi_dia)
subroutine, public	dlr_calc_beta (sh, namespace, space, gr, st, hm, xc, em_lr, dipole, beta, kdotp_lr, kdotp_em_lr, occ_response, dl_eig)
	See (16) in X Andrade et al., J. Chem. Phys. 126, 184106 (2006) for finite systems and (10) in A Dal Corso et al., Phys. Rev. B 15, 15638 (1996) for periodic systems Supply only em_lr for finite systems, and both kdotp_lr and kdotp_em_lr for periodic em_lr(dir, sigma, omega) = electric perturbation of ground-state wavefunctions kdotp_lr(dir) = kdotp perturbation of ground-state wavefunctions kdotp_em_lr(dir1, dir2, sigma, omega) = kdotp perturbation of electric-perturbed wfns. More...
subroutine, public	dpost_orthogonalize (space, mesh, st, nfactor, nsigma, freq_factor, omega, eta, em_lr, kdotp_em_lr)
subroutine, public	dem_resp_calc_eigenvalues (space, mesh, latt, st, dl_eig)
subroutine, public	dlr_calc_magneto_optics_finite (sh, sh_mo, namespace, space, gr, st, hm, ions, nsigma, nfactor, lr_e, lr_b, chi)
subroutine	dcalc_kvar_energy (sh_mo, mesh, st, lr1, lr2, lr3, hpol_density)
subroutine, public	dlr_calc_magneto_optics_periodic (sh, sh2, namespace, space, gr, st, hm, ions, nsigma, nfactor, nfactor_ke, freq_factor, lr_e, lr_b, lr_k, lr_ke, lr_kb, frequency, zpol, zpol_kout)
subroutine, public	dlr_calc_magnetization_periodic (namespace, space, mesh, st, hm, lr_k, magn)
subroutine, public	dlr_calc_susceptibility_periodic (namespace, space, symm, mesh, st, hm, lr_k, lr_b, lr_kk, lr_kb, magn)
subroutine	dinhomog_per_component (namespace, space, gr, st, hm, ions, idir, ik, psi_k2, psi_out, factor_tot, factor_k, factor_second)
subroutine	dinhomog_per_component_2nd_order (namespace, space, gr, st, hm, ions, idir, ik, psi_k2, psi_e, psi_out, factor_tot, factor_k, factor_e)
subroutine, public	dinhomog_b (sh, namespace, space, gr, st, hm, ions, idir1, idir2, lr_k1, lr_k2, psi_out)
subroutine	dinhomog_eb (mesh, st, ik, add_hartree, add_fxc, hvar, psi_b, psi_kb, factor_b, psi_out, psi_k1, psi_k2)
subroutine	dinhomog_be (namespace, space, gr, st, hm, ions, idir1, idir2, ik, add_hartree, add_fxc, hvar, psi_e1, psi_e2, psi_ek1, psi_ek2, psi_k1, psi_k2, factor_e1, factor_e2, psi_out)
subroutine	dinhomog_ke (namespace, space, gr, st, hm, ions, idir, ik, psi_e, psi_out)
subroutine	dinhomog_k2 (namespace, space, gr, st, hm, ions, idir1, idir2, ik, psi_k2, psi_out)
subroutine	dinhomog_kb (namespace, gr, space, st, hm, ions, idir, idir1, idir2, ik, psi_b, psi_k1, psi_k2, psi_out)
subroutine, public	dinhomog_kb_tot (sh, namespace, space, gr, st, hm, ions, idir, idir1, idir2, lr_k, lr_b, lr_k1, lr_k2, lr_kk1, lr_kk2, psi_out)
subroutine, public	dinhomog_ke_tot (sh, namespace, space, gr, st, hm, ions, idir, nsigma, lr_k, lr_e, lr_kk, psi_out)
subroutine, public	dinhomog_k2_tot (namespace, space, gr, st, hm, ions, idir1, idir2, lr_k1, lr_k2, psi_out)
subroutine	dcalc_rho (mesh, st, factor, factor_sum, factor_e, factor_k, lr_e, lr_k, lr0)
subroutine	dcalc_hvar_psi (mesh, st, ik, hvar, psi_out)
subroutine	dcalc_hvar_lr (mesh, st, ik, hvar, psi_in, factor1, factor2, psi_out)
subroutine	dmf_dotp_matrix (mesh, nst, dim, psi1, psi2, res, factor)
	Multiplication of two blocks of states. More...
subroutine, public	zlr_calc_elf (st, space, gr, kpoints, lr, lr_m)
subroutine, public	zcalc_polarizability_periodic (space, mesh, symm, st, em_lr, kdotp_lr, nsigma, zpol, ndir, zpol_k)
	alpha_ij(w) = -e sum(m occ, k) [(<u_mk(0)|-id/dk_i)|u_mkj(1)(w)> + <u_mkj(1)(-w)|(-id/dk_i|u_mk(0)>)] More...
subroutine, public	zcalc_polarizability_finite (namespace, space, gr, st, hm, lr, nsigma, pert, zpol, doalldirs, ndir)
	alpha_ij(w) = - sum(m occ) [<psi_m(0)|r_i|psi_mj(1)(w)> + <psi_mj(1)(-w)|r_i|psi_m(0)>] minus sign is from electronic charge -e More...
subroutine, public	zlr_calc_susceptibility (namespace, space, gr, st, hm, lr, nsigma, pert, chi_para, chi_dia)
subroutine, public	zlr_calc_beta (sh, namespace, space, gr, st, hm, xc, em_lr, dipole, beta, kdotp_lr, kdotp_em_lr, occ_response, dl_eig)
	See (16) in X Andrade et al., J. Chem. Phys. 126, 184106 (2006) for finite systems and (10) in A Dal Corso et al., Phys. Rev. B 15, 15638 (1996) for periodic systems Supply only em_lr for finite systems, and both kdotp_lr and kdotp_em_lr for periodic em_lr(dir, sigma, omega) = electric perturbation of ground-state wavefunctions kdotp_lr(dir) = kdotp perturbation of ground-state wavefunctions kdotp_em_lr(dir1, dir2, sigma, omega) = kdotp perturbation of electric-perturbed wfns. More...
subroutine, public	zpost_orthogonalize (space, mesh, st, nfactor, nsigma, freq_factor, omega, eta, em_lr, kdotp_em_lr)
subroutine, public	zem_resp_calc_eigenvalues (space, mesh, latt, st, dl_eig)
subroutine, public	zlr_calc_magneto_optics_finite (sh, sh_mo, namespace, space, gr, st, hm, ions, nsigma, nfactor, lr_e, lr_b, chi)
subroutine	zcalc_kvar_energy (sh_mo, mesh, st, lr1, lr2, lr3, hpol_density)
subroutine, public	zlr_calc_magneto_optics_periodic (sh, sh2, namespace, space, gr, st, hm, ions, nsigma, nfactor, nfactor_ke, freq_factor, lr_e, lr_b, lr_k, lr_ke, lr_kb, frequency, zpol, zpol_kout)
subroutine, public	zlr_calc_magnetization_periodic (namespace, space, mesh, st, hm, lr_k, magn)
subroutine, public	zlr_calc_susceptibility_periodic (namespace, space, symm, mesh, st, hm, lr_k, lr_b, lr_kk, lr_kb, magn)
subroutine	zinhomog_per_component (namespace, space, gr, st, hm, ions, idir, ik, psi_k2, psi_out, factor_tot, factor_k, factor_second)
subroutine	zinhomog_per_component_2nd_order (namespace, space, gr, st, hm, ions, idir, ik, psi_k2, psi_e, psi_out, factor_tot, factor_k, factor_e)
subroutine, public	zinhomog_b (sh, namespace, space, gr, st, hm, ions, idir1, idir2, lr_k1, lr_k2, psi_out)
subroutine	zinhomog_eb (mesh, st, ik, add_hartree, add_fxc, hvar, psi_b, psi_kb, factor_b, psi_out, psi_k1, psi_k2)
subroutine	zinhomog_be (namespace, space, gr, st, hm, ions, idir1, idir2, ik, add_hartree, add_fxc, hvar, psi_e1, psi_e2, psi_ek1, psi_ek2, psi_k1, psi_k2, factor_e1, factor_e2, psi_out)
subroutine	zinhomog_ke (namespace, space, gr, st, hm, ions, idir, ik, psi_e, psi_out)
subroutine	zinhomog_k2 (namespace, space, gr, st, hm, ions, idir1, idir2, ik, psi_k2, psi_out)
subroutine	zinhomog_kb (namespace, gr, space, st, hm, ions, idir, idir1, idir2, ik, psi_b, psi_k1, psi_k2, psi_out)
subroutine, public	zinhomog_kb_tot (sh, namespace, space, gr, st, hm, ions, idir, idir1, idir2, lr_k, lr_b, lr_k1, lr_k2, lr_kk1, lr_kk2, psi_out)
subroutine, public	zinhomog_ke_tot (sh, namespace, space, gr, st, hm, ions, idir, nsigma, lr_k, lr_e, lr_kk, psi_out)
subroutine, public	zinhomog_k2_tot (namespace, space, gr, st, hm, ions, idir1, idir2, lr_k1, lr_k2, psi_out)
subroutine	zcalc_rho (mesh, st, factor, factor_sum, factor_e, factor_k, lr_e, lr_k, lr0)
subroutine	zcalc_hvar_psi (mesh, st, ik, hvar, psi_out)
subroutine	zcalc_hvar_lr (mesh, st, ik, hvar, psi_in, factor1, factor2, psi_out)
subroutine	zmf_dotp_matrix (mesh, nst, dim, psi1, psi2, res, factor)
	Multiplication of two blocks of states. More...

Function/Subroutine Documentation

lr_calc_current()

subroutine, public em_resp_calc_oct_m::lr_calc_current	(	type(states_elec_t), intent(inout)	st,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(lr_t), intent(inout)	lr,
		type(lr_t), intent(inout), optional	lr_m
	)

Definition at line 201 of file em_resp_calc.F90.

freq2str()

character(len=12) function, public em_resp_calc_oct_m::freq2str

(

real(real64), intent(in)

freq

)

Definition at line 286 of file em_resp_calc.F90.

em_rho_tag()

character(len=100) function, public em_resp_calc_oct_m::em_rho_tag	(	real(real64), intent(in)	freq,
		integer, intent(in)	dir,
		integer, intent(in), optional	dir2,
		integer, intent(in), optional	ipert
	)

Definition at line 308 of file em_resp_calc.F90.

em_wfs_tag()

character(len=100) function, public em_resp_calc_oct_m::em_wfs_tag	(	integer, intent(in)	idir,
		integer, intent(in)	ifactor,
		integer, intent(in), optional	idir2,
		integer, intent(in), optional	ipert
	)

Definition at line 331 of file em_resp_calc.F90.

magn_dir()

integer pure function, public em_resp_calc_oct_m::magn_dir	(	integer, intent(in)	dir,
		integer, intent(in)	ind
	)

Definition at line 353 of file em_resp_calc.F90.

index2pert()

character(len=2) pure function em_resp_calc_oct_m::index2pert ( integer, intent(in)  ipert )

private

Definition at line 384 of file em_resp_calc.F90.

dlr_calc_elf()

subroutine, public em_resp_calc_oct_m::dlr_calc_elf	(	type(states_elec_t), intent(inout)	st,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(kpoints_t), intent(in)	kpoints,
		type(lr_t), intent(inout)	lr,
		type(lr_t), intent(inout), optional	lr_m
	)

Parameters

[in,out]

lr_m

when this argument is present, we are doing dynamical response

Definition at line 473 of file em_resp_calc.F90.

dcalc_polarizability_periodic()

subroutine, public em_resp_calc_oct_m::dcalc_polarizability_periodic	(	class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(symmetries_t), intent(in)	symm,
		type(states_elec_t), intent(in)	st,
		type(lr_t), dimension(:,:), intent(inout)	em_lr,
		type(lr_t), dimension(:), intent(inout)	kdotp_lr,
		integer, intent(in)	nsigma,
		complex(real64), dimension(:, :), intent(out)	zpol,
		integer, intent(in), optional	ndir,
		complex(real64), dimension(:, :, :), intent(out), optional	zpol_k
	)

alpha_ij(w) = -e sum(m occ, k) [(<u_mk(0)|-id/dk_i)|u_mkj(1)(w)> + <u_mkj(1)(-w)|(-id/dk_i|u_mk(0)>)]

Parameters

[out]

zpol

(spacedim, spacedim)

Definition at line 715 of file em_resp_calc.F90.

dcalc_polarizability_finite()

subroutine, public em_resp_calc_oct_m::dcalc_polarizability_finite	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(lr_t), dimension(:,:), intent(inout)	lr,
		integer, intent(in)	nsigma,
		class(perturbation_t), intent(inout)	pert,
		complex(real64), dimension(1:space%dim, 1:space%dim), intent(out)	zpol,
		logical, intent(in), optional	doalldirs,
		integer, intent(in), optional	ndir
	)

alpha_ij(w) = - sum(m occ) [<psi_m(0)|r_i|psi_mj(1)(w)> + <psi_mj(1)(-w)|r_i|psi_m(0)>] minus sign is from electronic charge -e

Definition at line 786 of file em_resp_calc.F90.

dlr_calc_susceptibility()

subroutine, public em_resp_calc_oct_m::dlr_calc_susceptibility	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(lr_t), dimension(:,:), intent(inout)	lr,
		integer, intent(in)	nsigma,
		class(perturbation_t), intent(inout)	pert,
		complex(real64), dimension(:,:), intent(out)	chi_para,
		complex(real64), dimension(:,:), intent(out)	chi_dia
	)

Definition at line 836 of file em_resp_calc.F90.

dlr_calc_beta()

subroutine, public em_resp_calc_oct_m::dlr_calc_beta	(	type(sternheimer_t), intent(inout)	sh,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(xc_t), intent(in)	xc,
		type(lr_t), dimension(:,:,:), intent(inout)	em_lr,
		class(perturbation_t), intent(inout)	dipole,
		complex(real64), dimension(1:space%dim, 1:space%dim, 1:space%dim), intent(out)	beta,
		type(lr_t), dimension(:), intent(in), optional	kdotp_lr,
		type(lr_t), dimension(:,:,:,:), intent(in), optional	kdotp_em_lr,
		logical, intent(in), optional	occ_response,
		real(real64), dimension(:,:,:), intent(in), optional	dl_eig
	)

See (16) in X Andrade et al., J. Chem. Phys. 126, 184106 (2006) for finite systems and (10) in A Dal Corso et al., Phys. Rev. B 15, 15638 (1996) for periodic systems Supply only em_lr for finite systems, and both kdotp_lr and kdotp_em_lr for periodic em_lr(dir, sigma, omega) = electric perturbation of ground-state wavefunctions kdotp_lr(dir) = kdotp perturbation of ground-state wavefunctions kdotp_em_lr(dir1, dir2, sigma, omega) = kdotp perturbation of electric-perturbed wfns.

Parameters

[in]	kdotp_em_lr	kdotp dir, em dir, sigma, factor
[in]	occ_response	do the wfns include the occ subspace? occ_response = yes is based on Baroni et al., RMP 73, 515 (2001), eqn 122 occ_response = no is based on Baroni et al., RMP 73, 515 (2001), eqn 123 The occ_response = no version can be used even if the wfns do include the occupied subspace, it is just more efficient to use the other formula.
[in]	dl_eig	state, kpt, dir

Definition at line 903 of file em_resp_calc.F90.

dpost_orthogonalize()

subroutine, public em_resp_calc_oct_m::dpost_orthogonalize	(	class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		integer, intent(in)	nfactor,
		integer, intent(in)	nsigma,
		real(real64), dimension(:), intent(in)	freq_factor,
		real(real64), intent(in)	omega,
		real(real64), intent(in)	eta,
		type(lr_t), dimension(:,:,:), intent(inout)	em_lr,
		type(lr_t), dimension(:,:,:,:), intent(inout)	kdotp_em_lr
	)

Parameters

[in]	eta	should be zero when wfns are real
[in,out]	em_lr	em dir, sigma, factor
[in,out]	kdotp_em_lr	kdotp dir, em dir, sigma, factor

Definition at line 1235 of file em_resp_calc.F90.

dem_resp_calc_eigenvalues()

subroutine, public em_resp_calc_oct_m::dem_resp_calc_eigenvalues	(	class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(lattice_vectors_t), intent(in)	latt,
		type(states_elec_t), intent(in)	st,
		real(real64), dimension(:,:,:), intent(out), contiguous	dl_eig
	)

Parameters

[out]

dl_eig

(ist, ik, idir)

Definition at line 1286 of file em_resp_calc.F90.

dlr_calc_magneto_optics_finite()

subroutine, public em_resp_calc_oct_m::dlr_calc_magneto_optics_finite	(	type(sternheimer_t), intent(inout)	sh,
		type(sternheimer_t), intent(inout)	sh_mo,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	nsigma,
		integer, intent(in)	nfactor,
		type(lr_t), dimension(:,:,:), intent(inout)	lr_e,
		type(lr_t), dimension(:,:), intent(inout)	lr_b,
		complex(real64), dimension(:,:,:), intent(out), contiguous	chi
	)

Definition at line 1336 of file em_resp_calc.F90.

dcalc_kvar_energy()

subroutine em_resp_calc_oct_m::dcalc_kvar_energy ( type(sternheimer_t), intent(in)  sh_mo, class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(in)  st, type(lr_t), intent(in)  lr1, type(lr_t), intent(in)  lr2, type(lr_t), intent(in)  lr3, real(real64), dimension(:), intent(inout)  hpol_density  )

private

Definition at line 1577 of file em_resp_calc.F90.

dlr_calc_magneto_optics_periodic()

subroutine, public em_resp_calc_oct_m::dlr_calc_magneto_optics_periodic	(	type(sternheimer_t), intent(inout)	sh,
		type(sternheimer_t), intent(inout)	sh2,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	nsigma,
		integer, intent(in)	nfactor,
		integer, intent(in)	nfactor_ke,
		real(real64), dimension(:), intent(in)	freq_factor,
		type(lr_t), dimension(:,:,:), intent(inout)	lr_e,
		type(lr_t), dimension(:,:), intent(inout)	lr_b,
		type(lr_t), dimension(:,:), intent(inout)	lr_k,
		type(lr_t), dimension(:,:,:,:), intent(inout)	lr_ke,
		type(lr_t), dimension(:,:,:), intent(inout)	lr_kb,
		complex(real64), intent(in)	frequency,
		complex(real64), dimension(:,:,:), intent(inout), contiguous	zpol,
		complex(real64), dimension(:,:,:,:), intent(inout), optional, contiguous	zpol_kout
	)

Definition at line 1604 of file em_resp_calc.F90.

dlr_calc_magnetization_periodic()

subroutine, public em_resp_calc_oct_m::dlr_calc_magnetization_periodic	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(lr_t), dimension(:), intent(inout)	lr_k,
		complex(real64), dimension(:), intent(out), contiguous	magn
	)

Definition at line 2041 of file em_resp_calc.F90.

dlr_calc_susceptibility_periodic()

subroutine, public em_resp_calc_oct_m::dlr_calc_susceptibility_periodic	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(symmetries_t), intent(in)	symm,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(lr_t), dimension(:), intent(inout)	lr_k,
		type(lr_t), dimension(:), intent(inout)	lr_b,
		type(lr_t), dimension(:,:), intent(inout)	lr_kk,
		type(lr_t), dimension(:,:), intent(inout)	lr_kb,
		complex(real64), dimension(:,:), intent(out), contiguous	magn
	)

Definition at line 2106 of file em_resp_calc.F90.

dinhomog_per_component()

subroutine em_resp_calc_oct_m::dinhomog_per_component ( type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(hamiltonian_elec_t), intent(in)  hm, type(ions_t), intent(in)  ions, integer, intent(in)  idir, integer, intent(in)  ik, real(real64), dimension(:,:,:), intent(in), contiguous  psi_k2, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_out, real(real64), intent(in)  factor_tot, real(real64), intent(in)  factor_k, real(real64), intent(in)  factor_second  )

private

Definition at line 2437 of file em_resp_calc.F90.

dinhomog_per_component_2nd_order()

subroutine em_resp_calc_oct_m::dinhomog_per_component_2nd_order ( type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(hamiltonian_elec_t), intent(in)  hm, type(ions_t), intent(in)  ions, integer, intent(in)  idir, integer, intent(in)  ik, real(real64), dimension(:,:,:), intent(in), contiguous  psi_k2, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_e, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_out, real(real64), intent(in)  factor_tot, real(real64), intent(in)  factor_k, real(real64), intent(in)  factor_e  )

private

Definition at line 2517 of file em_resp_calc.F90.

dinhomog_b()

subroutine, public em_resp_calc_oct_m::dinhomog_b	(	type(sternheimer_t), intent(inout)	sh,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	idir1,
		integer, intent(in)	idir2,
		type(lr_t), dimension(:), intent(inout)	lr_k1,
		type(lr_t), dimension(:), intent(inout)	lr_k2,
		real(real64), dimension(:,:,:,:,:), intent(out), contiguous	psi_out
	)

Definition at line 2593 of file em_resp_calc.F90.

dinhomog_eb()

subroutine em_resp_calc_oct_m::dinhomog_eb ( class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(in)  st, integer, intent(in)  ik, logical, intent(in)  add_hartree, logical, intent(in)  add_fxc, real(real64), dimension(:), intent(inout), contiguous  hvar, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_b, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_kb, real(real64), intent(in)  factor_b, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_out, real(real64), dimension(:,:,:), intent(inout), optional, contiguous  psi_k1, real(real64), dimension(:,:,:), intent(inout), optional, contiguous  psi_k2  )

private

Definition at line 2661 of file em_resp_calc.F90.

dinhomog_be()

subroutine em_resp_calc_oct_m::dinhomog_be ( type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(hamiltonian_elec_t), intent(in)  hm, type(ions_t), intent(in)  ions, integer, intent(in)  idir1, integer, intent(in)  idir2, integer, intent(in)  ik, logical, intent(in)  add_hartree, logical, intent(in)  add_fxc, real(real64), dimension(:), intent(inout), contiguous  hvar, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_e1, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_e2, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_ek1, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_ek2, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_k1, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_k2, real(real64), intent(in)  factor_e1, real(real64), intent(in)  factor_e2, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_out  )

private

Definition at line 2770 of file em_resp_calc.F90.

dinhomog_ke()

subroutine em_resp_calc_oct_m::dinhomog_ke ( type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(hamiltonian_elec_t), intent(in)  hm, type(ions_t), intent(in)  ions, integer, intent(in)  idir, integer, intent(in)  ik, real(real64), dimension(:,:,:), intent(in), contiguous  psi_e, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_out  )

private

Definition at line 2824 of file em_resp_calc.F90.

dinhomog_k2()

subroutine em_resp_calc_oct_m::dinhomog_k2 ( type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(hamiltonian_elec_t), intent(in)  hm, type(ions_t), intent(in)  ions, integer, intent(in)  idir1, integer, intent(in)  idir2, integer, intent(in)  ik, real(real64), dimension(:,:,:), intent(in), contiguous  psi_k2, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_out  )

private

Definition at line 2845 of file em_resp_calc.F90.

dinhomog_kb()

subroutine em_resp_calc_oct_m::dinhomog_kb ( type(namespace_t), intent(in)  namespace, type(grid_t), intent(in)  gr, class(space_t), intent(in)  space, type(states_elec_t), intent(in)  st, type(hamiltonian_elec_t), intent(in)  hm, type(ions_t), intent(in)  ions, integer, intent(in)  idir, integer, intent(in)  idir1, integer, intent(in)  idir2, integer, intent(in)  ik, real(real64), dimension(:,:,:), intent(in), contiguous  psi_b, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_k1, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_k2, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_out  )

private

Definition at line 2897 of file em_resp_calc.F90.

dinhomog_kb_tot()

subroutine, public em_resp_calc_oct_m::dinhomog_kb_tot	(	type(sternheimer_t), intent(inout)	sh,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	idir,
		integer, intent(in)	idir1,
		integer, intent(in)	idir2,
		type(lr_t), dimension(:), intent(inout)	lr_k,
		type(lr_t), dimension(:), intent(inout)	lr_b,
		type(lr_t), dimension(:), intent(inout)	lr_k1,
		type(lr_t), dimension(:), intent(inout)	lr_k2,
		type(lr_t), dimension(:), intent(inout)	lr_kk1,
		type(lr_t), dimension(:), intent(inout)	lr_kk2,
		real(real64), dimension(:,:,:,:,:), intent(out), contiguous	psi_out
	)

Definition at line 3015 of file em_resp_calc.F90.

dinhomog_ke_tot()

subroutine, public em_resp_calc_oct_m::dinhomog_ke_tot	(	type(sternheimer_t), intent(inout)	sh,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	idir,
		integer, intent(in)	nsigma,
		type(lr_t), dimension(:), intent(inout)	lr_k,
		type(lr_t), dimension(:), intent(inout)	lr_e,
		type(lr_t), dimension(:), intent(inout)	lr_kk,
		real(real64), dimension(:,:,:,:,:), intent(out), contiguous	psi_out
	)

Definition at line 3096 of file em_resp_calc.F90.

dinhomog_k2_tot()

subroutine, public em_resp_calc_oct_m::dinhomog_k2_tot	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	idir1,
		integer, intent(in)	idir2,
		type(lr_t), dimension(:), intent(inout)	lr_k1,
		type(lr_t), dimension(:), intent(inout)	lr_k2,
		real(real64), dimension(:,:,:,:,:), intent(out), contiguous	psi_out
	)

Definition at line 3152 of file em_resp_calc.F90.

dcalc_rho()

subroutine em_resp_calc_oct_m::dcalc_rho ( class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(in)  st, real(real64), intent(in)  factor, real(real64), intent(in)  factor_sum, real(real64), intent(in)  factor_e, real(real64), intent(in)  factor_k, type(lr_t), intent(in)  lr_e, type(lr_t), intent(in)  lr_k, type(lr_t), intent(inout)  lr0  )

private

Definition at line 3188 of file em_resp_calc.F90.

dcalc_hvar_psi()

subroutine em_resp_calc_oct_m::dcalc_hvar_psi ( class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(in)  st, integer, intent(in)  ik, real(real64), dimension(:), intent(in), contiguous  hvar, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_out  )

private

Definition at line 3253 of file em_resp_calc.F90.

dcalc_hvar_lr()

subroutine em_resp_calc_oct_m::dcalc_hvar_lr ( class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(in)  st, integer, intent(in)  ik, real(real64), dimension(:), intent(in), contiguous  hvar, real(real64), dimension(:,:,:), intent(in), contiguous  psi_in, real(real64), intent(in)  factor1, real(real64), intent(in)  factor2, real(real64), dimension(:,:,:), intent(inout), contiguous  psi_out  )

private

Definition at line 3287 of file em_resp_calc.F90.

dmf_dotp_matrix()

subroutine em_resp_calc_oct_m::dmf_dotp_matrix ( class(mesh_t), intent(in)  mesh, integer, intent(in)  nst, integer, intent(in)  dim, real(real64), dimension(:, :, :), intent(in), target, contiguous  psi1, real(real64), dimension(:, :, :), intent(in), target, contiguous  psi2, real(real64), dimension(:, :), intent(inout), contiguous  res, real(real64), intent(in), optional  factor  )

private

Multiplication of two blocks of states.

Definition at line 3344 of file em_resp_calc.F90.

zlr_calc_elf()

subroutine, public em_resp_calc_oct_m::zlr_calc_elf	(	type(states_elec_t), intent(inout)	st,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(kpoints_t), intent(in)	kpoints,
		type(lr_t), intent(inout)	lr,
		type(lr_t), intent(inout), optional	lr_m
	)

Parameters

[in,out]

lr_m

when this argument is present, we are doing dynamical response

Definition at line 3449 of file em_resp_calc.F90.

zcalc_polarizability_periodic()

subroutine, public em_resp_calc_oct_m::zcalc_polarizability_periodic	(	class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(symmetries_t), intent(in)	symm,
		type(states_elec_t), intent(in)	st,
		type(lr_t), dimension(:,:), intent(inout)	em_lr,
		type(lr_t), dimension(:), intent(inout)	kdotp_lr,
		integer, intent(in)	nsigma,
		complex(real64), dimension(:, :), intent(out)	zpol,
		integer, intent(in), optional	ndir,
		complex(real64), dimension(:, :, :), intent(out), optional	zpol_k
	)

alpha_ij(w) = -e sum(m occ, k) [(<u_mk(0)|-id/dk_i)|u_mkj(1)(w)> + <u_mkj(1)(-w)|(-id/dk_i|u_mk(0)>)]

Parameters

[out]

zpol

(spacedim, spacedim)

Definition at line 3691 of file em_resp_calc.F90.

zcalc_polarizability_finite()

subroutine, public em_resp_calc_oct_m::zcalc_polarizability_finite	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(lr_t), dimension(:,:), intent(inout)	lr,
		integer, intent(in)	nsigma,
		class(perturbation_t), intent(inout)	pert,
		complex(real64), dimension(1:space%dim, 1:space%dim), intent(out)	zpol,
		logical, intent(in), optional	doalldirs,
		integer, intent(in), optional	ndir
	)

alpha_ij(w) = - sum(m occ) [<psi_m(0)|r_i|psi_mj(1)(w)> + <psi_mj(1)(-w)|r_i|psi_m(0)>] minus sign is from electronic charge -e

Definition at line 3762 of file em_resp_calc.F90.

zlr_calc_susceptibility()

subroutine, public em_resp_calc_oct_m::zlr_calc_susceptibility	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(lr_t), dimension(:,:), intent(inout)	lr,
		integer, intent(in)	nsigma,
		class(perturbation_t), intent(inout)	pert,
		complex(real64), dimension(:,:), intent(out)	chi_para,
		complex(real64), dimension(:,:), intent(out)	chi_dia
	)

Definition at line 3812 of file em_resp_calc.F90.

zlr_calc_beta()

subroutine, public em_resp_calc_oct_m::zlr_calc_beta	(	type(sternheimer_t), intent(inout)	sh,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(xc_t), intent(in)	xc,
		type(lr_t), dimension(:,:,:), intent(inout)	em_lr,
		class(perturbation_t), intent(inout)	dipole,
		complex(real64), dimension(1:space%dim, 1:space%dim, 1:space%dim), intent(out)	beta,
		type(lr_t), dimension(:), intent(in), optional	kdotp_lr,
		type(lr_t), dimension(:,:,:,:), intent(in), optional	kdotp_em_lr,
		logical, intent(in), optional	occ_response,
		real(real64), dimension(:,:,:), intent(in), optional	dl_eig
	)

See (16) in X Andrade et al., J. Chem. Phys. 126, 184106 (2006) for finite systems and (10) in A Dal Corso et al., Phys. Rev. B 15, 15638 (1996) for periodic systems Supply only em_lr for finite systems, and both kdotp_lr and kdotp_em_lr for periodic em_lr(dir, sigma, omega) = electric perturbation of ground-state wavefunctions kdotp_lr(dir) = kdotp perturbation of ground-state wavefunctions kdotp_em_lr(dir1, dir2, sigma, omega) = kdotp perturbation of electric-perturbed wfns.

Parameters

[in]	kdotp_em_lr	kdotp dir, em dir, sigma, factor
[in]	occ_response	do the wfns include the occ subspace? occ_response = yes is based on Baroni et al., RMP 73, 515 (2001), eqn 122 occ_response = no is based on Baroni et al., RMP 73, 515 (2001), eqn 123 The occ_response = no version can be used even if the wfns do include the occupied subspace, it is just more efficient to use the other formula.
[in]	dl_eig	state, kpt, dir

Definition at line 3879 of file em_resp_calc.F90.

zpost_orthogonalize()

subroutine, public em_resp_calc_oct_m::zpost_orthogonalize	(	class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		integer, intent(in)	nfactor,
		integer, intent(in)	nsigma,
		real(real64), dimension(:), intent(in)	freq_factor,
		real(real64), intent(in)	omega,
		real(real64), intent(in)	eta,
		type(lr_t), dimension(:,:,:), intent(inout)	em_lr,
		type(lr_t), dimension(:,:,:,:), intent(inout)	kdotp_em_lr
	)

Parameters

[in]	eta	should be zero when wfns are real
[in,out]	em_lr	em dir, sigma, factor
[in,out]	kdotp_em_lr	kdotp dir, em dir, sigma, factor

Definition at line 4211 of file em_resp_calc.F90.

zem_resp_calc_eigenvalues()

subroutine, public em_resp_calc_oct_m::zem_resp_calc_eigenvalues	(	class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(lattice_vectors_t), intent(in)	latt,
		type(states_elec_t), intent(in)	st,
		real(real64), dimension(:,:,:), intent(out), contiguous	dl_eig
	)

Parameters

[out]

dl_eig

(ist, ik, idir)

Definition at line 4255 of file em_resp_calc.F90.

zlr_calc_magneto_optics_finite()

subroutine, public em_resp_calc_oct_m::zlr_calc_magneto_optics_finite	(	type(sternheimer_t), intent(inout)	sh,
		type(sternheimer_t), intent(inout)	sh_mo,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	nsigma,
		integer, intent(in)	nfactor,
		type(lr_t), dimension(:,:,:), intent(inout)	lr_e,
		type(lr_t), dimension(:,:), intent(inout)	lr_b,
		complex(real64), dimension(:,:,:), intent(out), contiguous	chi
	)

Definition at line 4305 of file em_resp_calc.F90.

zcalc_kvar_energy()

subroutine em_resp_calc_oct_m::zcalc_kvar_energy ( type(sternheimer_t), intent(in)  sh_mo, class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(in)  st, type(lr_t), intent(in)  lr1, type(lr_t), intent(in)  lr2, type(lr_t), intent(in)  lr3, complex(real64), dimension(:), intent(inout)  hpol_density  )

private

Definition at line 4546 of file em_resp_calc.F90.

zlr_calc_magneto_optics_periodic()

subroutine, public em_resp_calc_oct_m::zlr_calc_magneto_optics_periodic	(	type(sternheimer_t), intent(inout)	sh,
		type(sternheimer_t), intent(inout)	sh2,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	nsigma,
		integer, intent(in)	nfactor,
		integer, intent(in)	nfactor_ke,
		real(real64), dimension(:), intent(in)	freq_factor,
		type(lr_t), dimension(:,:,:), intent(inout)	lr_e,
		type(lr_t), dimension(:,:), intent(inout)	lr_b,
		type(lr_t), dimension(:,:), intent(inout)	lr_k,
		type(lr_t), dimension(:,:,:,:), intent(inout)	lr_ke,
		type(lr_t), dimension(:,:,:), intent(inout)	lr_kb,
		complex(real64), intent(in)	frequency,
		complex(real64), dimension(:,:,:), intent(inout), contiguous	zpol,
		complex(real64), dimension(:,:,:,:), intent(inout), optional, contiguous	zpol_kout
	)

Definition at line 4573 of file em_resp_calc.F90.

zlr_calc_magnetization_periodic()

subroutine, public em_resp_calc_oct_m::zlr_calc_magnetization_periodic	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(lr_t), dimension(:), intent(inout)	lr_k,
		complex(real64), dimension(:), intent(out), contiguous	magn
	)

Definition at line 5010 of file em_resp_calc.F90.

zlr_calc_susceptibility_periodic()

subroutine, public em_resp_calc_oct_m::zlr_calc_susceptibility_periodic	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(symmetries_t), intent(in)	symm,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(lr_t), dimension(:), intent(inout)	lr_k,
		type(lr_t), dimension(:), intent(inout)	lr_b,
		type(lr_t), dimension(:,:), intent(inout)	lr_kk,
		type(lr_t), dimension(:,:), intent(inout)	lr_kb,
		complex(real64), dimension(:,:), intent(out), contiguous	magn
	)

Definition at line 5075 of file em_resp_calc.F90.

zinhomog_per_component()

subroutine em_resp_calc_oct_m::zinhomog_per_component ( type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(hamiltonian_elec_t), intent(in)  hm, type(ions_t), intent(in)  ions, integer, intent(in)  idir, integer, intent(in)  ik, complex(real64), dimension(:,:,:), intent(in), contiguous  psi_k2, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_out, complex(real64), intent(in)  factor_tot, complex(real64), intent(in)  factor_k, complex(real64), intent(in)  factor_second  )

private

Definition at line 5406 of file em_resp_calc.F90.

zinhomog_per_component_2nd_order()

subroutine em_resp_calc_oct_m::zinhomog_per_component_2nd_order ( type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(hamiltonian_elec_t), intent(in)  hm, type(ions_t), intent(in)  ions, integer, intent(in)  idir, integer, intent(in)  ik, complex(real64), dimension(:,:,:), intent(in), contiguous  psi_k2, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_e, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_out, complex(real64), intent(in)  factor_tot, complex(real64), intent(in)  factor_k, complex(real64), intent(in)  factor_e  )

private

Definition at line 5486 of file em_resp_calc.F90.

zinhomog_b()

subroutine, public em_resp_calc_oct_m::zinhomog_b	(	type(sternheimer_t), intent(inout)	sh,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	idir1,
		integer, intent(in)	idir2,
		type(lr_t), dimension(:), intent(inout)	lr_k1,
		type(lr_t), dimension(:), intent(inout)	lr_k2,
		complex(real64), dimension(:,:,:,:,:), intent(out), contiguous	psi_out
	)

Definition at line 5562 of file em_resp_calc.F90.

zinhomog_eb()

subroutine em_resp_calc_oct_m::zinhomog_eb ( class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(in)  st, integer, intent(in)  ik, logical, intent(in)  add_hartree, logical, intent(in)  add_fxc, complex(real64), dimension(:), intent(inout), contiguous  hvar, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_b, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_kb, complex(real64), intent(in)  factor_b, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_out, complex(real64), dimension(:,:,:), intent(inout), optional, contiguous  psi_k1, complex(real64), dimension(:,:,:), intent(inout), optional, contiguous  psi_k2  )

private

Definition at line 5630 of file em_resp_calc.F90.

zinhomog_be()

subroutine em_resp_calc_oct_m::zinhomog_be ( type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(hamiltonian_elec_t), intent(in)  hm, type(ions_t), intent(in)  ions, integer, intent(in)  idir1, integer, intent(in)  idir2, integer, intent(in)  ik, logical, intent(in)  add_hartree, logical, intent(in)  add_fxc, complex(real64), dimension(:), intent(inout), contiguous  hvar, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_e1, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_e2, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_ek1, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_ek2, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_k1, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_k2, complex(real64), intent(in)  factor_e1, complex(real64), intent(in)  factor_e2, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_out  )

private

Definition at line 5739 of file em_resp_calc.F90.

zinhomog_ke()

subroutine em_resp_calc_oct_m::zinhomog_ke ( type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(hamiltonian_elec_t), intent(in)  hm, type(ions_t), intent(in)  ions, integer, intent(in)  idir, integer, intent(in)  ik, complex(real64), dimension(:,:,:), intent(in), contiguous  psi_e, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_out  )

private

Definition at line 5793 of file em_resp_calc.F90.

zinhomog_k2()

subroutine em_resp_calc_oct_m::zinhomog_k2 ( type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(states_elec_t), intent(in)  st, type(hamiltonian_elec_t), intent(in)  hm, type(ions_t), intent(in)  ions, integer, intent(in)  idir1, integer, intent(in)  idir2, integer, intent(in)  ik, complex(real64), dimension(:,:,:), intent(in), contiguous  psi_k2, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_out  )

private

Definition at line 5814 of file em_resp_calc.F90.

zinhomog_kb()

subroutine em_resp_calc_oct_m::zinhomog_kb ( type(namespace_t), intent(in)  namespace, type(grid_t), intent(in)  gr, class(space_t), intent(in)  space, type(states_elec_t), intent(in)  st, type(hamiltonian_elec_t), intent(in)  hm, type(ions_t), intent(in)  ions, integer, intent(in)  idir, integer, intent(in)  idir1, integer, intent(in)  idir2, integer, intent(in)  ik, complex(real64), dimension(:,:,:), intent(in), contiguous  psi_b, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_k1, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_k2, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_out  )

private

Definition at line 5866 of file em_resp_calc.F90.

zinhomog_kb_tot()

subroutine, public em_resp_calc_oct_m::zinhomog_kb_tot	(	type(sternheimer_t), intent(inout)	sh,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	idir,
		integer, intent(in)	idir1,
		integer, intent(in)	idir2,
		type(lr_t), dimension(:), intent(inout)	lr_k,
		type(lr_t), dimension(:), intent(inout)	lr_b,
		type(lr_t), dimension(:), intent(inout)	lr_k1,
		type(lr_t), dimension(:), intent(inout)	lr_k2,
		type(lr_t), dimension(:), intent(inout)	lr_kk1,
		type(lr_t), dimension(:), intent(inout)	lr_kk2,
		complex(real64), dimension(:,:,:,:,:), intent(out), contiguous	psi_out
	)

Definition at line 5984 of file em_resp_calc.F90.

zinhomog_ke_tot()

subroutine, public em_resp_calc_oct_m::zinhomog_ke_tot	(	type(sternheimer_t), intent(inout)	sh,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	idir,
		integer, intent(in)	nsigma,
		type(lr_t), dimension(:), intent(inout)	lr_k,
		type(lr_t), dimension(:), intent(inout)	lr_e,
		type(lr_t), dimension(:), intent(inout)	lr_kk,
		complex(real64), dimension(:,:,:,:,:), intent(out), contiguous	psi_out
	)

Definition at line 6065 of file em_resp_calc.F90.

zinhomog_k2_tot()

subroutine, public em_resp_calc_oct_m::zinhomog_k2_tot	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(ions_t), intent(in)	ions,
		integer, intent(in)	idir1,
		integer, intent(in)	idir2,
		type(lr_t), dimension(:), intent(inout)	lr_k1,
		type(lr_t), dimension(:), intent(inout)	lr_k2,
		complex(real64), dimension(:,:,:,:,:), intent(out), contiguous	psi_out
	)

Definition at line 6121 of file em_resp_calc.F90.

zcalc_rho()

subroutine em_resp_calc_oct_m::zcalc_rho ( class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(in)  st, complex(real64), intent(in)  factor, complex(real64), intent(in)  factor_sum, complex(real64), intent(in)  factor_e, complex(real64), intent(in)  factor_k, type(lr_t), intent(in)  lr_e, type(lr_t), intent(in)  lr_k, type(lr_t), intent(inout)  lr0  )

private

Definition at line 6157 of file em_resp_calc.F90.

zcalc_hvar_psi()

subroutine em_resp_calc_oct_m::zcalc_hvar_psi ( class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(in)  st, integer, intent(in)  ik, complex(real64), dimension(:), intent(in), contiguous  hvar, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_out  )

private

Definition at line 6222 of file em_resp_calc.F90.

zcalc_hvar_lr()

subroutine em_resp_calc_oct_m::zcalc_hvar_lr ( class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(in)  st, integer, intent(in)  ik, complex(real64), dimension(:), intent(in), contiguous  hvar, complex(real64), dimension(:,:,:), intent(in), contiguous  psi_in, complex(real64), intent(in)  factor1, complex(real64), intent(in)  factor2, complex(real64), dimension(:,:,:), intent(inout), contiguous  psi_out  )

private

Definition at line 6256 of file em_resp_calc.F90.

zmf_dotp_matrix()

subroutine em_resp_calc_oct_m::zmf_dotp_matrix ( class(mesh_t), intent(in)  mesh, integer, intent(in)  nst, integer, intent(in)  dim, complex(real64), dimension(:, :, :), intent(in), target, contiguous  psi1, complex(real64), dimension(:, :, :), intent(in), target, contiguous  psi2, complex(real64), dimension(:, :), intent(inout), contiguous  res, complex(real64), intent(in), optional  factor  )

private

Multiplication of two blocks of states.

Definition at line 6313 of file em_resp_calc.F90.