sternheimer_oct_m Module Reference

Data Types
type	sternheimer_t

Functions/Subroutines
subroutine, public	sternheimer_init (this, namespace, space, gr, st, hm, xc, mc, wfs_are_cplx, set_ham_var, set_occ_response, set_last_occ_response, occ_response_by_sternheimer)
subroutine, public	sternheimer_end (this)
subroutine	sternheimer_build_fxc (this, namespace, mesh, st, xc)
subroutine, public	sternheimer_build_kxc (this, namespace, mesh, st, xc)
subroutine, public	sternheimer_unset_kxc (this)
logical function, public	sternheimer_add_fxc (this)
logical function, public	sternheimer_add_hartree (this)
logical function, public	sternheimer_has_converged (this)
logical pure function, public	sternheimer_have_rhs (this)
subroutine, public	sternheimer_unset_rhs (this)
logical pure function, public	sternheimer_have_inhomog (this)
subroutine, public	sternheimer_unset_inhomog (this)
integer pure function, public	swap_sigma (sigma)
character(len=100) function, public	wfs_tag_sigma (namespace, base_name, isigma)
subroutine, public	sternheimer_obsolete_variables (namespace, old_prefix, new_prefix)
subroutine	calc_hvar_photons (this, mesh, nspin, lr_rho, nsigma, hvar, idir)
subroutine, public	zsternheimer_solve (this, namespace, space, gr, kpoints, st, hm, mc, lr, nsigma, omega, perturbation, restart, rho_tag, wfs_tag, idir, have_restart_rho, have_exact_freq)
	This routine calculates the first-order variations of the wavefunctions for an applied perturbation. More...
subroutine	zsternheimer_add_occ (namespace, mesh, st, lr_psi, rhs, sst, est, ik, omega_sigma, degen_thres)
	add projection onto occupied states, by sum over states More...
subroutine, public	zsternheimer_calc_hvar (this, namespace, mesh, hm, lr, nsigma, hvar, idir)
subroutine, public	zcalc_hvar (namespace, add_hartree, mesh, hm, lrc_alpha, lr_rho, nsigma, hvar, fxc)
subroutine, public	zcalc_kvar (this, mesh, st, lr_rho1, lr_rho2, nsigma, kvar)
subroutine, public	zsternheimer_set_rhs (this, rhs)
subroutine, public	zsternheimer_set_inhomog (this, inhomog)
subroutine, public	zsternheimer_solve_order2 (sh1, sh2, sh_2ndorder, namespace, space, gr, kpoints, st, hm, mc, lr1, lr2, nsigma, omega1, omega2, pert1, pert2, lr_2ndorder, pert_2ndorder, restart, rho_tag, wfs_tag, have_restart_rho, have_exact_freq, give_pert1psi2, give_dl_eig1)
subroutine, public	dsternheimer_solve (this, namespace, space, gr, kpoints, st, hm, mc, lr, nsigma, omega, perturbation, restart, rho_tag, wfs_tag, idir, have_restart_rho, have_exact_freq)
	This routine calculates the first-order variations of the wavefunctions for an applied perturbation. More...
subroutine	dsternheimer_add_occ (namespace, mesh, st, lr_psi, rhs, sst, est, ik, omega_sigma, degen_thres)
	add projection onto occupied states, by sum over states More...
subroutine, public	dsternheimer_calc_hvar (this, namespace, mesh, hm, lr, nsigma, hvar, idir)
subroutine, public	dcalc_hvar (namespace, add_hartree, mesh, hm, lrc_alpha, lr_rho, nsigma, hvar, fxc)
subroutine, public	dcalc_kvar (this, mesh, st, lr_rho1, lr_rho2, nsigma, kvar)
subroutine, public	dsternheimer_set_rhs (this, rhs)
subroutine, public	dsternheimer_set_inhomog (this, inhomog)
subroutine, public	dsternheimer_solve_order2 (sh1, sh2, sh_2ndorder, namespace, space, gr, kpoints, st, hm, mc, lr1, lr2, nsigma, omega1, omega2, pert1, pert2, lr_2ndorder, pert_2ndorder, restart, rho_tag, wfs_tag, have_restart_rho, have_exact_freq, give_pert1psi2, give_dl_eig1)

Variables
character(len= *), parameter, public	em_resp_photons_dir = "em_resp_photons/"

Function/Subroutine Documentation

sternheimer_init()

subroutine, public sternheimer_oct_m::sternheimer_init	(	type(sternheimer_t), intent(out)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(inout)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(xc_t), intent(in)	xc,
		type(multicomm_t), intent(in)	mc,
		logical, intent(in)	wfs_are_cplx,
		integer, intent(in), optional	set_ham_var,
		logical, intent(in), optional	set_occ_response,
		logical, intent(in), optional	set_last_occ_response,
		logical, intent(in), optional	occ_response_by_sternheimer
	)

Definition at line 225 of file sternheimer.F90.

sternheimer_end()

subroutine, public sternheimer_oct_m::sternheimer_end

(

type(sternheimer_t), intent(inout)

this

)

Definition at line 398 of file sternheimer.F90.

sternheimer_build_fxc()

subroutine sternheimer_oct_m::sternheimer_build_fxc ( type(sternheimer_t), intent(inout)  this, type(namespace_t), intent(in)  namespace, class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(in)  st, type(xc_t), intent(in)  xc  )

private

Definition at line 416 of file sternheimer.F90.

sternheimer_build_kxc()

subroutine, public sternheimer_oct_m::sternheimer_build_kxc	(	type(sternheimer_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(xc_t), intent(in)	xc
	)

Definition at line 441 of file sternheimer.F90.

sternheimer_unset_kxc()

subroutine, public sternheimer_oct_m::sternheimer_unset_kxc

(

type(sternheimer_t), intent(inout)

this

)

Definition at line 467 of file sternheimer.F90.

sternheimer_add_fxc()

logical function, public sternheimer_oct_m::sternheimer_add_fxc

(

type(sternheimer_t), intent(in)

this

)

Definition at line 478 of file sternheimer.F90.

sternheimer_add_hartree()

logical function, public sternheimer_oct_m::sternheimer_add_hartree

(

type(sternheimer_t), intent(in)

this

)

Definition at line 485 of file sternheimer.F90.

sternheimer_has_converged()

logical function, public sternheimer_oct_m::sternheimer_has_converged

(

type(sternheimer_t), intent(in)

this

)

Definition at line 492 of file sternheimer.F90.

sternheimer_have_rhs()

logical pure function, public sternheimer_oct_m::sternheimer_have_rhs

(

type(sternheimer_t), intent(in)

this

)

Definition at line 498 of file sternheimer.F90.

sternheimer_unset_rhs()

subroutine, public sternheimer_oct_m::sternheimer_unset_rhs

(

type(sternheimer_t), intent(inout)

this

)

Definition at line 504 of file sternheimer.F90.

sternheimer_have_inhomog()

logical pure function, public sternheimer_oct_m::sternheimer_have_inhomog

(

type(sternheimer_t), intent(in)

this

)

Definition at line 516 of file sternheimer.F90.

sternheimer_unset_inhomog()

subroutine, public sternheimer_oct_m::sternheimer_unset_inhomog

(

type(sternheimer_t), intent(inout)

this

)

Definition at line 522 of file sternheimer.F90.

swap_sigma()

integer pure function, public sternheimer_oct_m::swap_sigma

(

integer, intent(in)

sigma

)

Definition at line 534 of file sternheimer.F90.

wfs_tag_sigma()

character(len=100) function, public sternheimer_oct_m::wfs_tag_sigma	(	type(namespace_t), intent(in)	namespace,
		character(len=*), intent(in)	base_name,
		integer, intent(in)	isigma
	)

Definition at line 546 of file sternheimer.F90.

sternheimer_obsolete_variables()

subroutine, public sternheimer_oct_m::sternheimer_obsolete_variables	(	type(namespace_t), intent(in)	namespace,
		character(len=*), intent(in)	old_prefix,
		character(len=*), intent(in)	new_prefix
	)

Definition at line 573 of file sternheimer.F90.

calc_hvar_photons()

subroutine sternheimer_oct_m::calc_hvar_photons ( type(sternheimer_t), intent(inout)  this, class(mesh_t), intent(in)  mesh, integer, intent(in)  nspin, complex(real64), dimension(:,:), intent(in)  lr_rho, integer, intent(in)  nsigma, complex(real64), dimension(:,:,:), intent(inout)  hvar, integer, intent(in), optional  idir  )

private

Parameters

[in,out]

hvar

(1:meshnp, 1:stdnspin, 1:nsigma)

Definition at line 590 of file sternheimer.F90.

zsternheimer_solve()

subroutine, public sternheimer_oct_m::zsternheimer_solve	(	type(sternheimer_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in), target	gr,
		type(kpoints_t), intent(in)	kpoints,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(multicomm_t), intent(in)	mc,
		type(lr_t), dimension(:), intent(inout)	lr,
		integer, intent(in)	nsigma,
		complex(real64), intent(in)	omega,
		class(perturbation_t), intent(in)	perturbation,
		type(restart_t), intent(inout)	restart,
		character(len=*), intent(in)	rho_tag,
		character(len=*), intent(in)	wfs_tag,
		integer, intent(in), optional	idir,
		logical, intent(in), optional	have_restart_rho,
		logical, intent(in), optional	have_exact_freq
	)

This routine calculates the first-order variations of the wavefunctions for an applied perturbation.

Definition at line 702 of file sternheimer.F90.

zsternheimer_add_occ()

subroutine sternheimer_oct_m::zsternheimer_add_occ ( type(namespace_t), intent(in)  namespace, class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(in)  st, complex(real64), dimension(:,:,:), intent(inout)  lr_psi, complex(real64), dimension(:,:,:), intent(in)  rhs, integer, intent(in)  sst, integer, intent(in)  est, integer, intent(in)  ik, complex(real64), intent(in)  omega_sigma, real(real64), intent(in)  degen_thres  )

private

add projection onto occupied states, by sum over states

Parameters

[in]	rhs	(np, ndim, nst)
[in]	sst	start state
[in]	est	start state

Definition at line 1119 of file sternheimer.F90.

zsternheimer_calc_hvar()

subroutine, public sternheimer_oct_m::zsternheimer_calc_hvar	(	type(sternheimer_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(lr_t), dimension(:), intent(in)	lr,
		integer, intent(in)	nsigma,
		complex(real64), dimension(:,:,:), intent(out), contiguous	hvar,
		integer, intent(in), optional	idir
	)

Parameters

[out]

hvar

(1:meshnp, 1:stdnspin, 1:nsigma)

Definition at line 1184 of file sternheimer.F90.

zcalc_hvar()

subroutine, public sternheimer_oct_m::zcalc_hvar	(	type(namespace_t), intent(in)	namespace,
		logical, intent(in)	add_hartree,
		class(mesh_t), intent(in)	mesh,
		type(hamiltonian_elec_t), intent(in)	hm,
		real(real64), intent(in)	lrc_alpha,
		complex(real64), dimension(:,:), intent(in)	lr_rho,
		integer, intent(in)	nsigma,
		complex(real64), dimension(:,:,:), intent(out), contiguous	hvar,
		real(real64), dimension(:,:,:), intent(in), optional	fxc
	)

Parameters

[in]	lr_rho	(1:meshnp, 1:stdnspin)
[out]	hvar	(1:meshnp, 1:stdnspin, 1:nsigma)
[in]	fxc	(1:meshnp, 1:stdnspin, 1:stdnspin)

Definition at line 1215 of file sternheimer.F90.

zcalc_kvar()

subroutine, public sternheimer_oct_m::zcalc_kvar	(	type(sternheimer_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		complex(real64), dimension(:,:), intent(in)	lr_rho1,
		complex(real64), dimension(:,:), intent(in)	lr_rho2,
		integer, intent(in)	nsigma,
		complex(real64), dimension(:,:,:), intent(out)	kvar
	)

Parameters

[in]	lr_rho1	(1:meshnp, 1:stdnspin)
[in]	lr_rho2	(1:meshnp, 1:stdnspin)
[out]	kvar	(1:meshnp, 1:stdnspin, 1:nsigma)

Definition at line 1276 of file sternheimer.F90.

zsternheimer_set_rhs()

subroutine, public sternheimer_oct_m::zsternheimer_set_rhs	(	type(sternheimer_t), intent(inout)	this,
		complex(real64), dimension(:, :, :, :), intent(in), target	rhs
	)

Definition at line 1308 of file sternheimer.F90.

zsternheimer_set_inhomog()

subroutine, public sternheimer_oct_m::zsternheimer_set_inhomog	(	type(sternheimer_t), intent(inout)	this,
		complex(real64), dimension(:, :, :, :, :), intent(in), target	inhomog
	)

Definition at line 1320 of file sternheimer.F90.

zsternheimer_solve_order2()

subroutine, public sternheimer_oct_m::zsternheimer_solve_order2	(	type(sternheimer_t), intent(inout)	sh1,
		type(sternheimer_t), intent(inout)	sh2,
		type(sternheimer_t), intent(inout)	sh_2ndorder,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in), target	gr,
		type(kpoints_t), intent(in)	kpoints,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(multicomm_t), intent(in)	mc,
		type(lr_t), dimension(:), intent(inout)	lr1,
		type(lr_t), dimension(:), intent(inout)	lr2,
		integer, intent(in)	nsigma,
		complex(real64), intent(in)	omega1,
		complex(real64), intent(in)	omega2,
		class(perturbation_t), intent(in)	pert1,
		class(perturbation_t), intent(in)	pert2,
		type(lr_t), dimension(:), intent(inout)	lr_2ndorder,
		class(perturbation_t), intent(in)	pert_2ndorder,
		type(restart_t), intent(inout)	restart,
		character(len=*), intent(in)	rho_tag,
		character(len=*), intent(in)	wfs_tag,
		logical, intent(in), optional	have_restart_rho,
		logical, intent(in), optional	have_exact_freq,
		complex(real64), dimension(:,:,:,:), intent(in), optional	give_pert1psi2,
		real(real64), dimension(:,:), intent(in), optional	give_dl_eig1
	)

Parameters

[in]	give_pert1psi2	(np, ndim, ist, ik)
[in]	give_dl_eig1	(nst, nk) expectation values of bare perturbation

Definition at line 1333 of file sternheimer.F90.

dsternheimer_solve()

subroutine, public sternheimer_oct_m::dsternheimer_solve	(	type(sternheimer_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in), target	gr,
		type(kpoints_t), intent(in)	kpoints,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(multicomm_t), intent(in)	mc,
		type(lr_t), dimension(:), intent(inout)	lr,
		integer, intent(in)	nsigma,
		real(real64), intent(in)	omega,
		class(perturbation_t), intent(in)	perturbation,
		type(restart_t), intent(inout)	restart,
		character(len=*), intent(in)	rho_tag,
		character(len=*), intent(in)	wfs_tag,
		integer, intent(in), optional	idir,
		logical, intent(in), optional	have_restart_rho,
		logical, intent(in), optional	have_exact_freq
	)

This routine calculates the first-order variations of the wavefunctions for an applied perturbation.

Definition at line 1556 of file sternheimer.F90.

dsternheimer_add_occ()

subroutine sternheimer_oct_m::dsternheimer_add_occ ( type(namespace_t), intent(in)  namespace, class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(in)  st, real(real64), dimension(:,:,:), intent(inout)  lr_psi, real(real64), dimension(:,:,:), intent(in)  rhs, integer, intent(in)  sst, integer, intent(in)  est, integer, intent(in)  ik, real(real64), intent(in)  omega_sigma, real(real64), intent(in)  degen_thres  )

private

add projection onto occupied states, by sum over states

Parameters

[in]	rhs	(np, ndim, nst)
[in]	sst	start state
[in]	est	start state

Definition at line 1973 of file sternheimer.F90.

dsternheimer_calc_hvar()

subroutine, public sternheimer_oct_m::dsternheimer_calc_hvar	(	type(sternheimer_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(lr_t), dimension(:), intent(in)	lr,
		integer, intent(in)	nsigma,
		real(real64), dimension(:,:,:), intent(out), contiguous	hvar,
		integer, intent(in), optional	idir
	)

Parameters

[out]

hvar

(1:meshnp, 1:stdnspin, 1:nsigma)

Definition at line 2038 of file sternheimer.F90.

dcalc_hvar()

subroutine, public sternheimer_oct_m::dcalc_hvar	(	type(namespace_t), intent(in)	namespace,
		logical, intent(in)	add_hartree,
		class(mesh_t), intent(in)	mesh,
		type(hamiltonian_elec_t), intent(in)	hm,
		real(real64), intent(in)	lrc_alpha,
		real(real64), dimension(:,:), intent(in)	lr_rho,
		integer, intent(in)	nsigma,
		real(real64), dimension(:,:,:), intent(out), contiguous	hvar,
		real(real64), dimension(:,:,:), intent(in), optional	fxc
	)

Parameters

[in]	lr_rho	(1:meshnp, 1:stdnspin)
[out]	hvar	(1:meshnp, 1:stdnspin, 1:nsigma)
[in]	fxc	(1:meshnp, 1:stdnspin, 1:stdnspin)

Definition at line 2069 of file sternheimer.F90.

dcalc_kvar()

subroutine, public sternheimer_oct_m::dcalc_kvar	(	type(sternheimer_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		real(real64), dimension(:,:), intent(in)	lr_rho1,
		real(real64), dimension(:,:), intent(in)	lr_rho2,
		integer, intent(in)	nsigma,
		real(real64), dimension(:,:,:), intent(out)	kvar
	)

Parameters

[in]	lr_rho1	(1:meshnp, 1:stdnspin)
[in]	lr_rho2	(1:meshnp, 1:stdnspin)
[out]	kvar	(1:meshnp, 1:stdnspin, 1:nsigma)

Definition at line 2130 of file sternheimer.F90.

dsternheimer_set_rhs()

subroutine, public sternheimer_oct_m::dsternheimer_set_rhs	(	type(sternheimer_t), intent(inout)	this,
		real(real64), dimension(:, :, :, :), intent(in), target	rhs
	)

Definition at line 2162 of file sternheimer.F90.

dsternheimer_set_inhomog()

subroutine, public sternheimer_oct_m::dsternheimer_set_inhomog	(	type(sternheimer_t), intent(inout)	this,
		real(real64), dimension(:, :, :, :, :), intent(in), target	inhomog
	)

Definition at line 2174 of file sternheimer.F90.

dsternheimer_solve_order2()

subroutine, public sternheimer_oct_m::dsternheimer_solve_order2	(	type(sternheimer_t), intent(inout)	sh1,
		type(sternheimer_t), intent(inout)	sh2,
		type(sternheimer_t), intent(inout)	sh_2ndorder,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in), target	gr,
		type(kpoints_t), intent(in)	kpoints,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(multicomm_t), intent(in)	mc,
		type(lr_t), dimension(:), intent(inout)	lr1,
		type(lr_t), dimension(:), intent(inout)	lr2,
		integer, intent(in)	nsigma,
		real(real64), intent(in)	omega1,
		real(real64), intent(in)	omega2,
		class(perturbation_t), intent(in)	pert1,
		class(perturbation_t), intent(in)	pert2,
		type(lr_t), dimension(:), intent(inout)	lr_2ndorder,
		class(perturbation_t), intent(in)	pert_2ndorder,
		type(restart_t), intent(inout)	restart,
		character(len=*), intent(in)	rho_tag,
		character(len=*), intent(in)	wfs_tag,
		logical, intent(in), optional	have_restart_rho,
		logical, intent(in), optional	have_exact_freq,
		real(real64), dimension(:,:,:,:), intent(in), optional	give_pert1psi2,
		real(real64), dimension(:,:), intent(in), optional	give_dl_eig1
	)

Parameters

[in]	give_pert1psi2	(np, ndim, ist, ik)
[in]	give_dl_eig1	(nst, nk) expectation values of bare perturbation

Definition at line 2187 of file sternheimer.F90.

Variable Documentation

em_resp_photons_dir

character(len=*), parameter, public sternheimer_oct_m::em_resp_photons_dir = "em_resp_photons/"

Definition at line 191 of file sternheimer.F90.