Octopus
nonlocal_pseudopotential.F90 File Reference

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Modules

module  nonlocal_pseudopotential_oct_m
 

Data Types

type  nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t
 nonlocal part of the pseudopotential More...
 
type  nonlocal_pseudopotential_oct_m::projection_t
 Class for projections of wave functions. More...
 

Functions/Subroutines

subroutine nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_init (this)
 initialize the nonlocal_pseudopotential_t object More...
 
subroutine, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_rebind_projectors (this, epot)
 Rebind projector matrix pointers (map, position) to a target epot. More...
 
subroutine nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_destroy_proj (this)
 Destroy the data of nonlocal_pseudopotential_t. More...
 
subroutine nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_build_proj (this, space, mesh, epot)
 build the projectors for the application of pseudo-potentials More...
 
subroutine, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_accel_rebuild (this, space, mesh)
 Rebuild accelerator buffers after an intrinsic copy. More...
 
subroutine nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_detach_accel_buffers (this)
 Clear copied accelerator handles so they do not alias source buffers. More...
 
subroutine nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_build_accel_buffers (this, space, mesh)
 Build accelerator buffers for projectors from host-side projector matrices. More...
 
subroutine nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_build_projector_phase_accel_buffer (this)
 Rebuild projector phase accelerator buffer from host-side projector phases. More...
 
logical pure function nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_self_overlap (this)
 Returns .true. if the Hamiltonian contains projectors, which overlap with themself. More...
 
subroutine nonlocal_pseudopotential_oct_m::dnonlocal_pseudopotential_start (this, mesh, std, spiral_bnd, psib, projection, async)
 Start application of non-local potentials (stored in the Hamiltonian) to the wave functions. More...
 
subroutine nonlocal_pseudopotential_oct_m::dnonlocal_pseudopotential_finish (this, mesh, spiral_bnd, std, projection, vpsib)
 finish the application of non-local potentials. More...
 
subroutine finish_accel ()
 
subroutine nonlocal_pseudopotential_oct_m::dnonlocal_pseudopotential_force (this, mesh, st, spiral_bnd, iqn, ndim, psi1b, psi2b, force)
 calculate contribution to forces, from non-local potentials More...
 
subroutine nonlocal_pseudopotential_oct_m::dnonlocal_pseudopotential_position_commutator (this, mesh, std, spiral_bnd, psib, commpsib, async)
 apply the commutator between the non-local potential and the position to the wave functions. More...
 
subroutine dcommutator_accel ()
 
subroutine nonlocal_pseudopotential_oct_m::dnonlocal_pseudopotential_r_vnlocal (this, mesh, std, spiral_bnd, psib, commpsib)
 Accumulates to commpsib the result of x V_{nl} | psib > More...
 
subroutine nonlocal_pseudopotential_oct_m::znonlocal_pseudopotential_start (this, mesh, std, spiral_bnd, psib, projection, async)
 Start application of non-local potentials (stored in the Hamiltonian) to the wave functions. More...
 
subroutine nonlocal_pseudopotential_oct_m::znonlocal_pseudopotential_finish (this, mesh, spiral_bnd, std, projection, vpsib)
 finish the application of non-local potentials. More...
 
subroutine nonlocal_pseudopotential_oct_m::znonlocal_pseudopotential_force (this, mesh, st, spiral_bnd, iqn, ndim, psi1b, psi2b, force)
 calculate contribution to forces, from non-local potentials More...
 
subroutine nonlocal_pseudopotential_oct_m::znonlocal_pseudopotential_position_commutator (this, mesh, std, spiral_bnd, psib, commpsib, async)
 apply the commutator between the non-local potential and the position to the wave functions. More...
 
subroutine zcommutator_accel ()
 
subroutine nonlocal_pseudopotential_oct_m::znonlocal_pseudopotential_r_vnlocal (this, mesh, std, spiral_bnd, psib, commpsib)
 Accumulates to commpsib the result of x V_{nl} | psib > More...
 

Function/Subroutine Documentation

◆ finish_accel()

subroutine finish_accel
private

Definition at line 1613 of file nonlocal_pseudopotential.F90.

◆ dcommutator_accel()

subroutine dcommutator_accel
private

Definition at line 2280 of file nonlocal_pseudopotential.F90.

◆ zcommutator_accel()

subroutine zcommutator_accel
private

Definition at line 4491 of file nonlocal_pseudopotential.F90.