|
| subroutine | exchange_operator_oct_m::ace_init (this, namespace, st) |
| | Initialize an instance of ACE_t. More...
|
| |
| subroutine | exchange_operator_oct_m::ace_end (this) |
| | End an instance of ACE_t. More...
|
| |
| subroutine | exchange_operator_oct_m::ace_write_info (this, namespace) |
| |
| subroutine, public | exchange_operator_oct_m::exchange_operator_init (this, namespace, space, st, der, mc, stencil, kpoints, cam) |
| |
| subroutine, public | exchange_operator_oct_m::exchange_operator_reinit (this, cam, st) |
| |
| subroutine, public | exchange_operator_oct_m::exchange_operator_end (this) |
| |
| subroutine, public | exchange_operator_oct_m::exchange_operator_rdmft_occ_apply (this, mesh, hpsib) |
| |
| subroutine | exchange_operator_oct_m::exchange_operator_write_info (this, namespace) |
| |
| subroutine, public | exchange_operator_oct_m::dexchange_operator_single (this, namespace, space, mesh, st_d, kpoints, phase, ist, ik, psi, hpsi, rdmft, force_noace) |
| |
| subroutine, public | exchange_operator_oct_m::dexchange_operator_apply (this, namespace, space, mesh, st_d, kpoints, phase, psib, hpsib, rdmft, force_noace) |
| |
| subroutine | exchange_operator_oct_m::dexchange_operator_apply_standard (this, namespace, space, mesh, st_d, kpoints, phase, psib, hpsib, rdmft) |
| |
| subroutine | exchange_operator_oct_m::dexchange_operator_apply_ace (this, mesh, st_d, psib, hpsib) |
| |
| subroutine | exchange_operator_oct_m::dexchange_operator_apply_ace_gemm (this, mesh, chib, psib, hpsib) |
| | Apply the ACE operator \( |h\psi_j\rangle \mathrel{-}= \sum_i \langle\chi_i|\psi_j\rangle\,|\chi_i\rangle \) to a packed batch as GEMM operations on the device buffers. More...
|
| |
| subroutine, public | exchange_operator_oct_m::dexchange_operator_compute_potentials (this, namespace, space, gr, st, xst, kpoints, F_out) |
| |
| subroutine | local_contribution (local) |
| |
| subroutine | exchange_operator_oct_m::dexchange_accumulate (np, xket, ff, ff_bra_host, pot_host, bra_buffer, ld_bra, ist_bra, pot_buffer) |
| | Accumulate the exchange contribution \( |x_j\rangle \mathrel{-}= ff\,\psi_{sym}\,V_{ij} \) into the whole target block xket, on host or device. More...
|
| |
| subroutine | exchange_operator_oct_m::dexchange_operator_accumulate_return (gr, st, kpoints, ib2, ik2, exx_weight, pot, psi2, xpsi_ret, pot_buffer, xret_buffer, ff2_buffer, ff2_base, base_ret) |
| | Accumulates the exchange contribution of one batch of local states acting on a received state. More...
|
| |
| subroutine | exchange_operator_oct_m::dexchange_operator_add_returned (gr, st, xst, ib_send, ik_send, xpsi_rec, xret_buffer) |
| | Add the returned exchange potential into the local xst block (sending task). More...
|
| |
| real(real64) function, public | exchange_operator_oct_m::dexchange_operator_compute_ex (mesh, st, xst) |
| | Compute the exact exchange energy. More...
|
| |
| subroutine, public | exchange_operator_oct_m::dexchange_operator_ace (this, namespace, mesh, st, xst, phase) |
| | Construct the ACE vectors. More...
|
| |
| subroutine | exchange_operator_oct_m::dexchange_operator_ace_overlap (this, mesh, st, xst, xpsi, MM) |
| | Build the ACE overlap matrix for state-parallel wave functions. More...
|
| |
| subroutine | exchange_operator_oct_m::dexchange_operator_ace_overlap_batched (this, mesh, st, xst, MM) |
| | Build the ACE overlap matrix from non-state-parallel wave-function batches. More...
|
| |
| subroutine, public | exchange_operator_oct_m::dexchange_operator_commute_r (this, namespace, mesh, st_d, ik, psi, gpsi) |
| |
| subroutine, public | exchange_operator_oct_m::dexchange_operator_hartree_apply (this, namespace, mesh, st_d, kpoints, exx_coef, psib, hpsib) |
| |
| subroutine, public | exchange_operator_oct_m::zexchange_operator_single (this, namespace, space, mesh, st_d, kpoints, phase, ist, ik, psi, hpsi, rdmft, force_noace) |
| |
| subroutine, public | exchange_operator_oct_m::zexchange_operator_apply (this, namespace, space, mesh, st_d, kpoints, phase, psib, hpsib, rdmft, force_noace) |
| |
| subroutine | exchange_operator_oct_m::zexchange_operator_apply_standard (this, namespace, space, mesh, st_d, kpoints, phase, psib, hpsib, rdmft) |
| |
| subroutine | exchange_operator_oct_m::zexchange_operator_apply_ace (this, mesh, st_d, psib, hpsib) |
| |
| subroutine | exchange_operator_oct_m::zexchange_operator_apply_ace_gemm (this, mesh, chib, psib, hpsib) |
| | Apply the ACE operator \( |h\psi_j\rangle \mathrel{-}= \sum_i \langle\chi_i|\psi_j\rangle\,|\chi_i\rangle \) to a packed batch as GEMM operations on the device buffers. More...
|
| |
| subroutine, public | exchange_operator_oct_m::zexchange_operator_compute_potentials (this, namespace, space, gr, st, xst, kpoints, F_out) |
| |
| subroutine | exchange_operator_oct_m::zexchange_accumulate (np, xket, ff, ff_bra_host, pot_host, bra_buffer, ld_bra, ist_bra, pot_buffer) |
| | Accumulate the exchange contribution \( |x_j\rangle \mathrel{-}= ff\,\psi_{sym}\,V_{ij} \) into the whole target block xket, on host or device. More...
|
| |
| subroutine | exchange_operator_oct_m::zexchange_operator_accumulate_return (gr, st, kpoints, ib2, ik2, exx_weight, pot, psi2, xpsi_ret, pot_buffer, xret_buffer, ff2_buffer, ff2_base, base_ret) |
| | Accumulates the exchange contribution of one batch of local states acting on a received state. More...
|
| |
| subroutine | exchange_operator_oct_m::zexchange_operator_add_returned (gr, st, xst, ib_send, ik_send, xpsi_rec, xret_buffer) |
| | Add the returned exchange potential into the local xst block (sending task). More...
|
| |
| real(real64) function, public | exchange_operator_oct_m::zexchange_operator_compute_ex (mesh, st, xst) |
| | Compute the exact exchange energy. More...
|
| |
| subroutine, public | exchange_operator_oct_m::zexchange_operator_ace (this, namespace, mesh, st, xst, phase) |
| | Construct the ACE vectors. More...
|
| |
| subroutine | exchange_operator_oct_m::zexchange_operator_ace_overlap (this, mesh, st, xst, xpsi, MM) |
| | Build the ACE overlap matrix for state-parallel wave functions. More...
|
| |
| subroutine | exchange_operator_oct_m::zexchange_operator_ace_overlap_batched (this, mesh, st, xst, MM) |
| | Build the ACE overlap matrix from non-state-parallel wave-function batches. More...
|
| |
| subroutine, public | exchange_operator_oct_m::zexchange_operator_commute_r (this, namespace, mesh, st_d, ik, psi, gpsi) |
| |
| subroutine, public | exchange_operator_oct_m::zexchange_operator_hartree_apply (this, namespace, mesh, st_d, kpoints, exx_coef, psib, hpsib) |
| |
1.9.4