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Octopus
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Data Types | |
type | orbitalset_t |
Functions/Subroutines | |
subroutine, public | orbitalset_init (this) |
subroutine, public | orbitalset_end (this) |
subroutine, public | orbitalset_set_jln (this, jj, ll, nn) |
subroutine, public | orbitalset_update_phase (os, dim, kpt, kpoints, spin_polarized, vec_pot, vec_pot_var, kpt_max) |
Build the phase correction to the global phase in case the orbital crosses the border of the simulaton box. More... | |
subroutine, public | orbitalset_update_phase_shift (os, dim, kpt, kpoints, spin_polarized, vec_pot, vec_pot_var, kpt_max) |
Build the phase shift for the intersite interaction. More... | |
subroutine | orbitalset_set_species_index (os, ions) |
Set the species index for a given orbital set. More... | |
subroutine, public | dorbitalset_get_coefficients (os, ndim, psi, ik, has_phase, dot, reduce) |
subroutine, public | dorbitalset_get_coeff_batch (os, ndim, psib, dot, reduce) |
subroutine | dorbitalset_get_coeff_batch_low (os, psib, dot) |
subroutine, public | dorbitalset_add_to_batch (os, ndim, psib, weight) |
subroutine, public | dorbitalset_get_position_matrix_elem (os, ndim, psib, idir, dot) |
subroutine, public | zorbitalset_get_coefficients (os, ndim, psi, ik, has_phase, dot, reduce) |
subroutine, public | zorbitalset_get_coeff_batch (os, ndim, psib, dot, reduce) |
subroutine | zorbitalset_get_coeff_batch_low (os, psib, dot) |
subroutine, public | zorbitalset_add_to_batch (os, ndim, psib, weight) |
subroutine, public | zorbitalset_get_position_matrix_elem (os, ndim, psib, idir, dot) |
subroutine, public orbitalset_oct_m::orbitalset_init | ( | type(orbitalset_t), intent(inout) | this | ) |
Definition at line 207 of file orbitalset.F90.
subroutine, public orbitalset_oct_m::orbitalset_end | ( | type(orbitalset_t), intent(inout) | this | ) |
Definition at line 233 of file orbitalset.F90.
subroutine, public orbitalset_oct_m::orbitalset_set_jln | ( | type(orbitalset_t), intent(inout) | this, |
real(real64), intent(in) | jj, | ||
integer, intent(in) | ll, | ||
integer, intent(in) | nn | ||
) |
Definition at line 267 of file orbitalset.F90.
subroutine, public orbitalset_oct_m::orbitalset_update_phase | ( | type(orbitalset_t), intent(inout) | os, |
integer, intent(in) | dim, | ||
type(distributed_t), intent(in) | kpt, | ||
type(kpoints_t), intent(in) | kpoints, | ||
logical, intent(in) | spin_polarized, | ||
real(real64), dimension(:), intent(in), optional, allocatable | vec_pot, | ||
real(real64), dimension(:, :), intent(in), optional, allocatable | vec_pot_var, | ||
integer, intent(in), optional | kpt_max | ||
) |
Build the phase correction to the global phase in case the orbital crosses the border of the simulaton box.
[in] | vec_pot | (sbdim) |
[in] | vec_pot_var | (1:sbdim, 1:ns) |
Definition at line 283 of file orbitalset.F90.
subroutine, public orbitalset_oct_m::orbitalset_update_phase_shift | ( | type(orbitalset_t), intent(inout) | os, |
integer, intent(in) | dim, | ||
type(distributed_t), intent(in) | kpt, | ||
type(kpoints_t), intent(in) | kpoints, | ||
logical, intent(in) | spin_polarized, | ||
real(real64), dimension(:), intent(in), optional, allocatable | vec_pot, | ||
real(real64), dimension(:, :), intent(in), optional, allocatable | vec_pot_var, | ||
integer, intent(in), optional | kpt_max | ||
) |
Build the phase shift for the intersite interaction.
[in] | vec_pot | (sbdim) |
[in] | vec_pot_var | (1:sbdim, 1:ns) |
Definition at line 379 of file orbitalset.F90.
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private |
Set the species index for a given orbital set.
In order to have the ACBN0 working for antiferromagnets like NiO with symmetries, we need to combine the screening for all atoms of the same atomic number. This allows to have Ni1 and Ni2 in the input file and to use symmetries.
Definition at line 440 of file orbitalset.F90.
subroutine, public orbitalset_oct_m::dorbitalset_get_coefficients | ( | type(orbitalset_t), intent(in) | os, |
integer, intent(in) | ndim, | ||
real(real64), dimension(:,:), intent(in) | psi, | ||
integer, intent(in) | ik, | ||
logical, intent(in) | has_phase, | ||
real(real64), dimension(:,:), intent(inout), contiguous | dot, | ||
logical, intent(in), optional | reduce | ||
) |
Definition at line 525 of file orbitalset.F90.
subroutine, public orbitalset_oct_m::dorbitalset_get_coeff_batch | ( | type(orbitalset_t), intent(in) | os, |
integer, intent(in) | ndim, | ||
type(wfs_elec_t), intent(in) | psib, | ||
real(real64), dimension(:,:,:), intent(inout), contiguous | dot, | ||
logical, intent(in), optional | reduce | ||
) |
[in,out] | dot | idim, iorb, ist |
Definition at line 587 of file orbitalset.F90.
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private |
[in,out] | dot | idim, iorb, ist |
Definition at line 627 of file orbitalset.F90.
subroutine, public orbitalset_oct_m::dorbitalset_add_to_batch | ( | type(orbitalset_t), intent(in) | os, |
integer, intent(in) | ndim, | ||
type(wfs_elec_t), intent(inout) | psib, | ||
real(real64), dimension(:,:), intent(in), contiguous | weight | ||
) |
Definition at line 832 of file orbitalset.F90.
subroutine, public orbitalset_oct_m::dorbitalset_get_position_matrix_elem | ( | type(orbitalset_t), intent(in) | os, |
integer, intent(in) | ndim, | ||
type(wfs_elec_t), intent(in) | psib, | ||
integer, intent(in) | idir, | ||
real(real64), dimension(:,:,:), intent(inout) | dot | ||
) |
Definition at line 1086 of file orbitalset.F90.
subroutine, public orbitalset_oct_m::zorbitalset_get_coefficients | ( | type(orbitalset_t), intent(in) | os, |
integer, intent(in) | ndim, | ||
complex(real64), dimension(:,:), intent(in) | psi, | ||
integer, intent(in) | ik, | ||
logical, intent(in) | has_phase, | ||
complex(real64), dimension(:,:), intent(inout), contiguous | dot, | ||
logical, intent(in), optional | reduce | ||
) |
Definition at line 1317 of file orbitalset.F90.
subroutine, public orbitalset_oct_m::zorbitalset_get_coeff_batch | ( | type(orbitalset_t), intent(in) | os, |
integer, intent(in) | ndim, | ||
type(wfs_elec_t), intent(in) | psib, | ||
complex(real64), dimension(:,:,:), intent(inout), contiguous | dot, | ||
logical, intent(in), optional | reduce | ||
) |
[in,out] | dot | idim, iorb, ist |
Definition at line 1411 of file orbitalset.F90.
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private |
[in,out] | dot | idim, iorb, ist |
Definition at line 1451 of file orbitalset.F90.
subroutine, public orbitalset_oct_m::zorbitalset_add_to_batch | ( | type(orbitalset_t), intent(in) | os, |
integer, intent(in) | ndim, | ||
type(wfs_elec_t), intent(inout) | psib, | ||
complex(real64), dimension(:,:), intent(in), contiguous | weight | ||
) |
Definition at line 1703 of file orbitalset.F90.
subroutine, public orbitalset_oct_m::zorbitalset_get_position_matrix_elem | ( | type(orbitalset_t), intent(in) | os, |
integer, intent(in) | ndim, | ||
type(wfs_elec_t), intent(in) | psib, | ||
integer, intent(in) | idir, | ||
complex(real64), dimension(:,:,:), intent(inout) | dot | ||
) |
Definition at line 2053 of file orbitalset.F90.