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Octopus
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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) |
subroutine, public linear_response_oct_m::lr_init | ( | type(lr_t), intent(out) | lr | ) |
Definition at line 187 of file linear_response.F90.
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.
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.
subroutine, public linear_response_oct_m::lr_dealloc | ( | type(lr_t), intent(inout) | lr | ) |
Definition at line 257 of file linear_response.F90.
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.
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.
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.
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.
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private |
Builds the weights for the orthogonalization in dlr_orth_vector.
Definition at line 460 of file linear_response.F90.
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.
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.
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.
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.
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 | ||
) |
[in,out] | dl_rho | (meshnp, nspin) |
Definition at line 756 of file linear_response.F90.
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.
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private |
Builds the weights for the orthogonalization in zlr_orth_vector.
Definition at line 911 of file linear_response.F90.
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.
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.
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.
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.
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 | ||
) |
[in,out] | dl_rho | (meshnp, nspin) |
Definition at line 1207 of file linear_response.F90.