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| subroutine | nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_init (this) |
| | initialize the nonlocal_pseudopotential_t object More...
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| subroutine, public | nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_rebind_projectors (this, epot) |
| | Rebind projector matrix pointers (map, position) to a target epot. More...
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| subroutine | nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_destroy_proj (this) |
| | Destroy the data of nonlocal_pseudopotential_t. More...
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| subroutine | nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_build_proj (this, space, mesh, epot) |
| | build the projectors for the application of pseudo-potentials More...
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| subroutine, public | nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_accel_rebuild (this, space, mesh) |
| | Rebuild accelerator buffers after an intrinsic copy. More...
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| subroutine | nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_detach_accel_buffers (this) |
| | Clear copied accelerator handles so they do not alias source buffers. More...
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| subroutine | nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_build_accel_buffers (this, space, mesh) |
| | Build accelerator buffers for projectors from host-side projector matrices. More...
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| subroutine | nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_build_projector_phase_accel_buffer (this) |
| | Rebuild projector phase accelerator buffer from host-side projector phases. More...
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| logical pure function | nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_self_overlap (this) |
| | Returns .true. if the Hamiltonian contains projectors, which overlap with themself. More...
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| 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...
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| subroutine | bra_accel_fused () |
| | The GPU projector bra: one gather, a GEMM per matrix, one scatter. More...
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| subroutine | bra_cpu () |
| | The CPU projector bra: gather, GEMM and scaling per matrix. More...
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| integer(int64) function | bra_matrix_offset (imat) |
| | Elements of buff_matrices before matrix imat. More...
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| integer(int64) function | bra_point_offset (imat) |
| | Projector points before matrix imat. More...
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| integer(int64) function | bra_proj_offset (imat) |
| | Projectors before matrix imat. More...
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| subroutine | bra_fused_grid (ker, n, gx, gy, gz, bx, by) |
| | Grid for a fused bra kernel: states in x, and n spread over dimensions 2 and 3 so that a large supercell fits. More...
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| subroutine | nonlocal_pseudopotential_oct_m::dnonlocal_pseudopotential_finish (this, mesh, spiral_bnd, std, projection, vpsib) |
| | finish the application of non-local potentials. More...
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| subroutine | finish_accel () |
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| 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...
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| 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...
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| subroutine | dcommutator_accel () |
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| 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...
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| 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...
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| subroutine | nonlocal_pseudopotential_oct_m::znonlocal_pseudopotential_finish (this, mesh, spiral_bnd, std, projection, vpsib) |
| | finish the application of non-local potentials. More...
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| 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...
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| 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...
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| subroutine | zcommutator_accel () |
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| 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...
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1.9.4