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 200 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 234 of file linear_response.F90.

lr_dealloc()

subroutine, public linear_response_oct_m::lr_dealloc

(

type(lr_t), intent(inout)

lr

)

Definition at line 256 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 281 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 324 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 336 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 436 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 533 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 648 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 668 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 692 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 860 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 957 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 1072 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 1092 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 1116 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 1155 of file linear_response.F90.