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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, 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 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, 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 187 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 201 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 235 of file linear_response.F90.

◆ lr_dealloc()

subroutine, public linear_response_oct_m::lr_dealloc ( type(lr_t), intent(inout)  lr)

Definition at line 257 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 279 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 322 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 334 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 434 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 460 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 557 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 673 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 693 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 717 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 756 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 885 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 911 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 1008 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 1124 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 1144 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 1168 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 1207 of file linear_response.F90.