linear_response_oct_m Module Reference

Data Types
type	lr_t

Functions/Subroutines
subroutine, public	lr_init (lr)
subroutine, public	lr_allocate (lr, st, mesh, allocate_rho)
subroutine, public	lr_zero (lr, st)
subroutine, public	lr_dealloc (lr)
subroutine, public	lr_copy (st, mesh, src, dest)
logical function, public	lr_is_allocated (this)
real(real64) function, public	lr_alpha_j (st, jst, ik)
subroutine, public	dlr_orth_vector (mesh, st, vec, ist, ik, omega, min_proj)
	Orthogonalizes vec against all the occupied states. For details on the metallic part, take a look at de Gironcoli, PRB 51, 6773 (1995). More...
subroutine, public	dlr_build_dl_rho (mesh, st, lr, nsigma)
subroutine, public	dlr_orth_response (mesh, st, lr, omega)
subroutine, public	dlr_swap_sigma (st, mesh, plus, minus)
subroutine, public	dlr_dump_rho (lr, space, mesh, nspin, restart, rho_tag, ierr)
subroutine, public	dlr_load_rho (dl_rho, space, mesh, nspin, restart, rho_tag, ierr)
subroutine, public	zlr_orth_vector (mesh, st, vec, ist, ik, omega, min_proj)
	Orthogonalizes vec against all the occupied states. For details on the metallic part, take a look at de Gironcoli, PRB 51, 6773 (1995). More...
subroutine, public	zlr_build_dl_rho (mesh, st, lr, nsigma)
subroutine, public	zlr_orth_response (mesh, st, lr, omega)
subroutine, public	zlr_swap_sigma (st, mesh, plus, minus)
subroutine, public	zlr_dump_rho (lr, space, mesh, nspin, restart, rho_tag, ierr)
subroutine, public	zlr_load_rho (dl_rho, space, mesh, nspin, restart, rho_tag, ierr)

Function/Subroutine Documentation

lr_init()

subroutine, public linear_response_oct_m::lr_init

(

type(lr_t), intent(out)

lr

)

Definition at line 185 of file linear_response.F90.

lr_allocate()

subroutine, public linear_response_oct_m::lr_allocate	(	type(lr_t), intent(inout)	lr,
		type(states_elec_t), intent(in)	st,
		class(mesh_t), intent(in)	mesh,
		logical, intent(in), optional	allocate_rho
	)

Definition at line 199 of file linear_response.F90.

lr_zero()

subroutine, public linear_response_oct_m::lr_zero	(	type(lr_t), intent(inout)	lr,
		type(states_elec_t), intent(in)	st
	)

Definition at line 233 of file linear_response.F90.

lr_dealloc()

subroutine, public linear_response_oct_m::lr_dealloc

(

type(lr_t), intent(inout)

lr

)

Definition at line 255 of file linear_response.F90.

lr_copy()

subroutine, public linear_response_oct_m::lr_copy	(	type(states_elec_t), intent(in)	st,
		class(mesh_t), intent(in)	mesh,
		type(lr_t), intent(in)	src,
		type(lr_t), intent(inout)	dest
	)

Definition at line 277 of file linear_response.F90.

lr_is_allocated()

logical function, public linear_response_oct_m::lr_is_allocated

(

type(lr_t), intent(in)

this

)

Definition at line 320 of file linear_response.F90.

lr_alpha_j()

real(real64) function, public linear_response_oct_m::lr_alpha_j	(	type(states_elec_t), intent(in)	st,
		integer, intent(in)	jst,
		integer, intent(in)	ik
	)

Definition at line 332 of file linear_response.F90.

dlr_orth_vector()

subroutine, public linear_response_oct_m::dlr_orth_vector	(	class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		real(real64), dimension(:,:), intent(inout), contiguous	vec,
		integer, intent(in)	ist,
		integer, intent(in)	ik,
		real(real64), intent(in)	omega,
		logical, intent(in), optional	min_proj
	)

Orthogonalizes vec against all the occupied states. For details on the metallic part, take a look at de Gironcoli, PRB 51, 6773 (1995).

min_proj: Let Pc = projector onto unoccupied states, Pn= projector that removes states degenerate with n For an SCF run, we will apply Pn for the last step always, since the whole wavefunction is useful for some things and the extra cost here is small. If occ_response, previous steps will also use Pn`. If !occ_response, previous steps will use Pc, which generally reduces the number of linear-solver iterations needed. Only the wavefunctions in the unoccupied subspace are needed to construct the first-order density. I am not sure what the generalization of this scheme is for metals, so we will just use Pc if there is smearing.

Definition at line 432 of file linear_response.F90.

dlr_build_dl_rho()

subroutine, public linear_response_oct_m::dlr_build_dl_rho	(	class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(lr_t), dimension(:), intent(inout)	lr,
		integer, intent(in)	nsigma
	)

Definition at line 529 of file linear_response.F90.

dlr_orth_response()

subroutine, public linear_response_oct_m::dlr_orth_response	(	class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(lr_t), intent(inout)	lr,
		real(real64), intent(in)	omega
	)

Definition at line 644 of file linear_response.F90.

dlr_swap_sigma()

subroutine, public linear_response_oct_m::dlr_swap_sigma	(	type(states_elec_t), intent(in)	st,
		class(mesh_t), intent(in)	mesh,
		type(lr_t), intent(inout)	plus,
		type(lr_t), intent(inout)	minus
	)

Definition at line 664 of file linear_response.F90.

dlr_dump_rho()

subroutine, public linear_response_oct_m::dlr_dump_rho	(	type(lr_t), intent(in)	lr,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	nspin,
		type(restart_t), intent(in)	restart,
		character(len=*), intent(in)	rho_tag,
		integer, intent(out)	ierr
	)

Definition at line 688 of file linear_response.F90.

dlr_load_rho()

subroutine, public linear_response_oct_m::dlr_load_rho	(	real(real64), dimension(:,:), intent(inout), contiguous	dl_rho,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	nspin,
		type(restart_t), intent(in)	restart,
		character(len=*), intent(in)	rho_tag,
		integer, intent(out)	ierr
	)

Parameters

[in,out]

dl_rho

(meshnp, nspin)

Definition at line 731 of file linear_response.F90.

zlr_orth_vector()

subroutine, public linear_response_oct_m::zlr_orth_vector	(	class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		complex(real64), dimension(:,:), intent(inout), contiguous	vec,
		integer, intent(in)	ist,
		integer, intent(in)	ik,
		complex(real64), intent(in)	omega,
		logical, intent(in), optional	min_proj
	)

Orthogonalizes vec against all the occupied states. For details on the metallic part, take a look at de Gironcoli, PRB 51, 6773 (1995).

min_proj: Let Pc = projector onto unoccupied states, Pn= projector that removes states degenerate with n For an SCF run, we will apply Pn for the last step always, since the whole wavefunction is useful for some things and the extra cost here is small. If occ_response, previous steps will also use Pn`. If !occ_response, previous steps will use Pc, which generally reduces the number of linear-solver iterations needed. Only the wavefunctions in the unoccupied subspace are needed to construct the first-order density. I am not sure what the generalization of this scheme is for metals, so we will just use Pc if there is smearing.

Definition at line 864 of file linear_response.F90.

zlr_build_dl_rho()

subroutine, public linear_response_oct_m::zlr_build_dl_rho	(	class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(lr_t), dimension(:), intent(inout)	lr,
		integer, intent(in)	nsigma
	)

Definition at line 961 of file linear_response.F90.

zlr_orth_response()

subroutine, public linear_response_oct_m::zlr_orth_response	(	class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(lr_t), intent(inout)	lr,
		complex(real64), intent(in)	omega
	)

Definition at line 1076 of file linear_response.F90.

zlr_swap_sigma()

subroutine, public linear_response_oct_m::zlr_swap_sigma	(	type(states_elec_t), intent(in)	st,
		class(mesh_t), intent(in)	mesh,
		type(lr_t), intent(inout)	plus,
		type(lr_t), intent(inout)	minus
	)

Definition at line 1096 of file linear_response.F90.

zlr_dump_rho()

subroutine, public linear_response_oct_m::zlr_dump_rho	(	type(lr_t), intent(in)	lr,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	nspin,
		type(restart_t), intent(in)	restart,
		character(len=*), intent(in)	rho_tag,
		integer, intent(out)	ierr
	)

Definition at line 1120 of file linear_response.F90.

zlr_load_rho()

subroutine, public linear_response_oct_m::zlr_load_rho	(	complex(real64), dimension(:,:), intent(inout), contiguous	dl_rho,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	nspin,
		type(restart_t), intent(in)	restart,
		character(len=*), intent(in)	rho_tag,
		integer, intent(out)	ierr
	)

Parameters

[in,out]

dl_rho

(meshnp, nspin)

Definition at line 1163 of file linear_response.F90.