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 a vector vec against all the occupied states. For details on the metallic part, take a look at de Gironcoli, PRB 51, 6773 (1995). More...
subroutine	dlr_build_orth_coeffs (st, ist, ik, omega, min_proj, theta, beta_ij)
	Builds the weights for the orthogonalization in dlr_orth_vector. More...
subroutine, public	dlr_build_dl_rho (mesh, st, lr, nsigma)
	Computes the variation of the density for the Sternheimer calculations This is given in Eq. 2 of Andrade et al. Phys. Chem. Chem. Phys. 17, 31371 (2015) More...
subroutine, public	dlr_orth_response (mesh, st, lr, omega)
subroutine, public	dlr_swap_sigma (st, mesh, plus, minus)
subroutine, public	dlr_dump_rho (lr, mesh, nspin, restart, rho_tag, ierr)
subroutine, public	dlr_load_rho (dl_rho, mesh, nspin, restart, rho_tag, ierr)
subroutine, public	zlr_orth_vector (mesh, st, vec, ist, ik, omega, min_proj)
	Orthogonalizes a vector vec against all the occupied states. For details on the metallic part, take a look at de Gironcoli, PRB 51, 6773 (1995). More...
subroutine	zlr_build_orth_coeffs (st, ist, ik, omega, min_proj, theta, beta_ij)
	Builds the weights for the orthogonalization in zlr_orth_vector. More...
subroutine, public	zlr_build_dl_rho (mesh, st, lr, nsigma)
	Computes the variation of the density for the Sternheimer calculations This is given in Eq. 2 of Andrade et al. Phys. Chem. Chem. Phys. 17, 31371 (2015) More...
subroutine, public	zlr_orth_response (mesh, st, lr, omega)
subroutine, public	zlr_swap_sigma (st, mesh, plus, minus)
subroutine, public	zlr_dump_rho (lr, mesh, nspin, restart, rho_tag, ierr)
subroutine, public	zlr_load_rho (dl_rho, 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 183 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 198 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 232 of file linear_response.F90.

lr_dealloc()

subroutine, public linear_response_oct_m::lr_dealloc

(

type(lr_t), intent(inout)

lr

)

Definition at line 254 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 274 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 317 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 329 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 a vector 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 429 of file linear_response.F90.

dlr_build_orth_coeffs()

subroutine linear_response_oct_m::dlr_build_orth_coeffs ( type(states_elec_t), intent(in)  st, integer, intent(in)  ist, integer, intent(in)  ik, real(real64), intent(in)  omega, logical, intent(in), optional  min_proj, real(real64), intent(inout)  theta, real(real64), dimension(:), intent(inout)  beta_ij  )

private

Builds the weights for the orthogonalization in dlr_orth_vector.

Definition at line 455 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
	)

Computes the variation of the density for the Sternheimer calculations This is given in Eq. 2 of Andrade et al. Phys. Chem. Chem. Phys. 17, 31371 (2015)

The formula is

\[ \delta n(\boldsymbol{r}, \omega) =\sum_k f_k\left\{\left[\varphi_n(\boldsymbol{r})\right]^* \delta \varphi_n(\boldsymbol{r}, \omega) +\left[\delta \varphi_n(\boldsymbol{r},-\omega)\right]^* \varphi_n(\boldsymbol{r})\right\}. \]

Definition at line 550 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 797 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 817 of file linear_response.F90.

dlr_dump_rho()

subroutine, public linear_response_oct_m::dlr_dump_rho	(	type(lr_t), intent(in)	lr,
		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 841 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(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 879 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 a vector 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 1007 of file linear_response.F90.

zlr_build_orth_coeffs()

subroutine linear_response_oct_m::zlr_build_orth_coeffs ( type(states_elec_t), intent(in)  st, integer, intent(in)  ist, integer, intent(in)  ik, complex(real64), intent(in)  omega, logical, intent(in), optional  min_proj, real(real64), intent(inout)  theta, complex(real64), dimension(:), intent(inout)  beta_ij  )

private

Builds the weights for the orthogonalization in zlr_orth_vector.

Definition at line 1033 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
	)

Computes the variation of the density for the Sternheimer calculations This is given in Eq. 2 of Andrade et al. Phys. Chem. Chem. Phys. 17, 31371 (2015)

The formula is

\[ \delta n(\boldsymbol{r}, \omega) =\sum_k f_k\left\{\left[\varphi_n(\boldsymbol{r})\right]^* \delta \varphi_n(\boldsymbol{r}, \omega) +\left[\delta \varphi_n(\boldsymbol{r},-\omega)\right]^* \varphi_n(\boldsymbol{r})\right\}. \]

Definition at line 1128 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 1375 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 1395 of file linear_response.F90.

zlr_dump_rho()

subroutine, public linear_response_oct_m::zlr_dump_rho	(	type(lr_t), intent(in)	lr,
		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 1419 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(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 1457 of file linear_response.F90.