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Octopus
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Octopus
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Data Types | |
| type | nonlocal_pseudopotential_t |
| nonlocal part of the pseudopotential More... | |
| type | projection_t |
| Class for projections of wave functions. More... | |
Functions/Subroutines | |
| subroutine | nonlocal_pseudopotential_init (this) |
| initialize the nonlocal_pseudopotential_t object More... | |
| subroutine, public | nonlocal_pseudopotential_rebind_projectors (this, epot) |
Rebind projector matrix pointers (map, position) to a target epot. More... | |
| subroutine | nonlocal_pseudopotential_destroy_proj (this) |
| Destroy the data of nonlocal_pseudopotential_t. More... | |
| subroutine | nonlocal_pseudopotential_build_proj (this, space, mesh, epot, ispin, overlap_operator, inverse_overlap_operator) |
| build the projectors for the application of pseudo-potentials More... | |
| integer function | projector_beta_index (proj, ll, ic) |
| subroutine, public | nonlocal_pseudopotential_accel_rebuild (this, space, mesh) |
| Rebuild accelerator buffers after an intrinsic copy. More... | |
| subroutine | nonlocal_pseudopotential_detach_accel_buffers (this) |
| Clear copied accelerator handles so they do not alias source buffers. More... | |
| subroutine | nonlocal_pseudopotential_build_accel_buffers (this, space, mesh) |
| Build accelerator buffers for projectors from host-side projector matrices. More... | |
| subroutine | nonlocal_pseudopotential_build_projector_phase_accel_buffer (this) |
| Rebuild projector phase accelerator buffer from host-side projector phases. More... | |
| logical pure function | nonlocal_pseudopotential_self_overlap (this) |
| Returns .true. if the Hamiltonian contains projectors, which overlap with themself. More... | |
| subroutine, public | nonlocal_pseudopotential_update_dij (this, mesh, epot, veff, add_bare) |
| Screen the ultrasoft nonlocal coupling matrix D_ij with the local potential. More... | |
| subroutine | nonlocal_pseudopotential_soc_build_zmix_cmplx (pmat, proj, use_qij) |
| Build the spin-orbit 2x2 spin coupling (zmix) in the COMPLEX-Y_lm projector basis. More... | |
| subroutine | nonlocal_pseudopotential_soc_screen_cmplx (pmat, proj, mesh, veff) |
| Add the screening int V^{ab}(r) Q_ij(r) to the complex-Y_lm SOC zmix. More... | |
| subroutine, public | nonlocal_pseudopotential_density_matrix_spinor (this, mesh, std, spiral_bnd, psib, weight, beta_density) |
| Noncollinear (spinor) projector density matrix for the ultrasoft augmentation. More... | |
| subroutine, public | nonlocal_pseudopotential_density_matrix_spinor_cmplx (this, mesh, std, spiral_bnd, psib, weight, beta_density) |
| Full COMPLEX spinor projector density matrix (fully-relativistic ultrasoft). More... | |
| subroutine, public | nonlocal_pseudopotential_soc_density_to_real (this, epot, rho_cmplx, beta_density) |
| Rotate the complex-Y_lm projector density matrix to the real-Y_lm basis (SOC USPP). More... | |
| complex(real64) function | soc_recouple_a (ll, jplus, m, m_target, s, uu) |
| A(l,jplus,m,m_l_target,s) = spinor_coeff(l,jplus,m,s) * conjg(uu(a, m_l+l+1)), with m_l = m + (s-1) required to equal the target m_l (pmatm). Returns 0 if out of range or if the spinor m_l does not match the requested target. More... | |
| subroutine | nonlocal_pseudopotential_soc_recoupling_matrix (pmat, proj, gmat) |
| Build the mixed (l,j)->spin recoupling matrix G on composite (projector, spin) indices. More... | |
| subroutine, public | nonlocal_pseudopotential_force_uspp (this, mesh, epot, ndim, grad_pot, force_aug_weight, force) |
| Ultrasoft augmentation contribution to the forces. More... | |
| subroutine, public | nonlocal_pseudopotential_aug_moment (this, mesh, epot, op, aug_op) |
| Ultrasoft augmentation moments of a local operator A(r): int A(r) Q_ij(r-R_I) dr. More... | |
| subroutine, public | nonlocal_pseudopotential_aug_density (this, mesh, epot, force_aug_weight, aug_density) |
| Accumulate the ultrasoft augmentation density n_aug(r) = sum_ij rho_ij Q_ij(r-R) (summed over all ultrasoft atoms) on the mesh, given the projector density matrix. More... | |
| subroutine, public | 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 | dnonlocal_pseudopotential_finish (this, mesh, spiral_bnd, std, projection, vpsib) |
| finish the application of non-local potentials. More... | |
| subroutine, public | dnonlocal_pseudopotential_apply_overlap (this, mesh, std, psib, spsib, phase, spiral_bnd, apply_phase) |
Apply the ultrasoft/PAW generalized overlap S = 1 + sum_ij |beta_i> q_ij <beta_j| (or, with another operator passed as this, S^{-1}) to a batch: spsib = S psib. More... | |
| subroutine | dnonlocal_pseudopotential_force (this, mesh, st, spiral_bnd, iqn, ndim, psi1b, psi2b, force) |
| calculate contribution to forces, from non-local potentials More... | |
| subroutine | dnl_force_gather_projs (this, mesh, ndim, valb, gradb, projs) |
| Gather the raw projector overlaps <beta|val> and <beta|grad val> on the sphere points. More... | |
| subroutine | dnonlocal_pseudopotential_force_overlap_cross (this, mesh, st, iqn, ndim, psib, gpsib, chib, gchib, force) |
| Ultrasoft DFT+U force: the overlap-derivative (d_R S) term, as a cross density matrix. More... | |
| subroutine | 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 | dnonlocal_pseudopotential_r_vnlocal (this, mesh, std, spiral_bnd, psib, commpsib) |
| Accumulates to commpsib the result of x V_{nl} | psib > More... | |
| subroutine, public | dnonlocal_pseudopotential_density_matrix (this, mesh, std, spiral_bnd, psib, weight, beta_density) |
| Accumulate occupation-weighted beta-projector density matrices for USPP density. More... | |
| subroutine, public | 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 | znonlocal_pseudopotential_finish (this, mesh, spiral_bnd, std, projection, vpsib) |
| finish the application of non-local potentials. More... | |
| subroutine, public | znonlocal_pseudopotential_apply_overlap (this, mesh, std, psib, spsib, phase, spiral_bnd, apply_phase) |
Apply the ultrasoft/PAW generalized overlap S = 1 + sum_ij |beta_i> q_ij <beta_j| (or, with another operator passed as this, S^{-1}) to a batch: spsib = S psib. More... | |
| subroutine | znonlocal_pseudopotential_force (this, mesh, st, spiral_bnd, iqn, ndim, psi1b, psi2b, force) |
| calculate contribution to forces, from non-local potentials More... | |
| subroutine | znl_force_gather_projs (this, mesh, ndim, valb, gradb, projs) |
| Gather the raw projector overlaps <beta|val> and <beta|grad val> on the sphere points. More... | |
| subroutine | znonlocal_pseudopotential_force_overlap_cross (this, mesh, st, iqn, ndim, psib, gpsib, chib, gchib, force) |
| Ultrasoft DFT+U force: the overlap-derivative (d_R S) term, as a cross density matrix. More... | |
| subroutine | 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 | znonlocal_pseudopotential_r_vnlocal (this, mesh, std, spiral_bnd, psib, commpsib) |
| Accumulates to commpsib the result of x V_{nl} | psib > More... | |
| subroutine, public | znonlocal_pseudopotential_density_matrix (this, mesh, std, spiral_bnd, psib, weight, beta_density) |
| Accumulate occupation-weighted beta-projector density matrices for USPP density. More... | |
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initialize the nonlocal_pseudopotential_t object
Definition at line 247 of file nonlocal_pseudopotential.F90.
| subroutine, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_rebind_projectors | ( | class(nonlocal_pseudopotential_t), intent(inout), target | this, |
| type(epot_t), intent(in), target | epot | ||
| ) |
Rebind projector matrix pointers (map, position) to a target epot.
After intrinsic assignment, these pointer components still point to the source epot spheres and must be rebound to the snapshot epot.
Definition at line 266 of file nonlocal_pseudopotential.F90.
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Destroy the data of nonlocal_pseudopotential_t.
Definition at line 310 of file nonlocal_pseudopotential.F90.
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build the projectors for the application of pseudo-potentials
This routine also determines the regions for the projectors and whether any projector overlaps with itself in a periodic system.
| [in] | overlap_operator | build the overlap S (mix = q_ij) |
| [in] | inverse_overlap_operator | build the inverse overlap S^{-1} (mix = -T_ij) |
Definition at line 365 of file nonlocal_pseudopotential.F90.
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private |
Definition at line 1025 of file nonlocal_pseudopotential.F90.
| subroutine, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_accel_rebuild | ( | class(nonlocal_pseudopotential_t), intent(inout), target | this, |
| class(space_t), intent(in) | space, | ||
| class(mesh_t), intent(in) | mesh | ||
| ) |
Rebuild accelerator buffers after an intrinsic copy.
Definition at line 1048 of file nonlocal_pseudopotential.F90.
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private |
Clear copied accelerator handles so they do not alias source buffers.
Definition at line 1075 of file nonlocal_pseudopotential.F90.
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Build accelerator buffers for projectors from host-side projector matrices.
Definition at line 1098 of file nonlocal_pseudopotential.F90.
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Rebuild projector phase accelerator buffer from host-side projector phases.
Definition at line 1283 of file nonlocal_pseudopotential.F90.
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Returns .true. if the Hamiltonian contains projectors, which overlap with themself.
Definition at line 1322 of file nonlocal_pseudopotential.F90.
| subroutine, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_update_dij | ( | class(nonlocal_pseudopotential_t), intent(inout), target | this, |
| class(mesh_t), intent(in) | mesh, | ||
| type(epot_t), intent(in), target | epot, | ||
| real(real64), dimension(:, :), intent(in) | veff, | ||
| logical, intent(in), optional | add_bare | ||
| ) |
Screen the ultrasoft nonlocal coupling matrix D_ij with the local potential.
For ultrasoft/PAW the nonlocal coefficients are screened by the self-consistent local potential: D_ij = D_ij^(0) + \int V_eff(r) Q_ij(r) dr , where D_ij^(0) is the bare (descreened) matrix from the pseudopotential and Q_ij(r) the augmentation function. This must be recomputed whenever V_eff changes (every SCF step) so the augmentation enters the Hamiltonian self-consistently. The bare block-diagonal part is reconstructed from projuspp_dij; the screening integral is the adjoint of the real-space density augmentation (see density_calc_accumulate_uspp). With add_bare = .false. only the screening integral is stored, which is the augmentation part of an arbitrary local potential (e.g. the delta-kick potential).
| [in] | veff | local effective potential (1:meshnp, 1:nspin) |
| [in] | add_bare | add the bare D_ij^(0) (default: .true.) |
Definition at line 1341 of file nonlocal_pseudopotential.F90.
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private |
Build the spin-orbit 2x2 spin coupling (zmix) in the COMPLEX-Y_lm projector basis.
Direct closed-form Clebsch-Gordan coupling of the j-ordered channel matrix uspp_dij (Hamiltonian, use_qij=.false.) or uspp_qij (overlap, use_qij=.true.) onto the complex-Y_lm projectors, via soc_uspp_add_channel_coupling_cmplx. No complex->real transform (the projectors are already complex Y_lm). This is the fully-relativistic-ultrasoft analogue of dvan_so / qq_so.
Definition at line 1491 of file nonlocal_pseudopotential.F90.
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Add the screening int V^{ab}(r) Q_ij(r) to the complex-Y_lm SOC zmix.
octopus has no complex Gaunt, so the screening is first evaluated in the REAL-Y_lm basis (exactly the noncollinear-magnetism screening: D^r_{(m_i c_i)(m_j c_j)}^{ab} = sum_L real_gaunt int V^{ab} Y_LM Q^L) and then RECOUPLED (not just rotated) to the complex-Y_lm projector basis as the energy dual of the density recoupling: D^c = G^H D^r G, with G the mixed (l,j)->spin coefficient of soc_density_to_real. This guarantees Tr[rho^c D^c] = Tr[becsum D^r], i.e. the nonlocal screening energy is consistent with the augmentation density that generated V_eff.
Definition at line 1553 of file nonlocal_pseudopotential.F90.
| subroutine, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_density_matrix_spinor | ( | class(nonlocal_pseudopotential_t), intent(in), target | this, |
| class(mesh_t), intent(in) | mesh, | ||
| type(states_elec_dim_t), intent(in) | std, | ||
| logical, intent(in) | spiral_bnd, | ||
| type(wfs_elec_t), intent(in) | psib, | ||
| real(real64), dimension(:), intent(in) | weight, | ||
| real(real64), dimension(:, :, :, :), intent(inout), allocatable | beta_density | ||
| ) |
Noncollinear (spinor) projector density matrix for the ultrasoft augmentation.
Builds the 2x2 spin-density matrix in projector space, rho_ij^{ab} = sum_n f_n <beta_i|psi_n^b>^* <beta_j|psi_n^a> , following the augmented-density operator n^{ab}(r) = sum_ij <psi^b|beta_i> Q_ij(r) <beta_j|psi^a> (Vanderbilt 1990). The four real slabs returned match the spinor density convention used by density_calc_accumulate (1 = up-up, 2 = down-down, 3 = Re(up-down), 4 = Im(up-down)); the caller scatters sum_ij Q_ij(r) rho_ij into density(:,1:4). Spinors are always complex, so only the complex projection path is needed. Companion of the collinear (d/z)density_matrix routines.
| [in,out] | beta_density | (max_nprojs, max_nprojs, nmat, 4) |
Definition at line 1669 of file nonlocal_pseudopotential.F90.
| subroutine, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_density_matrix_spinor_cmplx | ( | class(nonlocal_pseudopotential_t), intent(in), target | this, |
| class(mesh_t), intent(in) | mesh, | ||
| type(states_elec_dim_t), intent(in) | std, | ||
| logical, intent(in) | spiral_bnd, | ||
| type(wfs_elec_t), intent(in) | psib, | ||
| real(real64), dimension(:), intent(in) | weight, | ||
| complex(real64), dimension(:, :, :, :, :), intent(inout), allocatable | beta_density | ||
| ) |
Full COMPLEX spinor projector density matrix (fully-relativistic ultrasoft).
Same accumulation as nonlocal_pseudopotential_density_matrix_spinor, but keeps every spin block complex: rho(i, j, imat, s1, s2) = sum_n f_n conjg(<beta_i|psi_n^{s1}>) <beta_j|psi_n^{s2}>. With complex-Y_lm projectors the spin-diagonal blocks are genuinely complex (Hermitian, not symmetric), and the (l,j)->spin recoupling (soc_density_to_real) needs the full matrix — the four-real-slab storage of the noncollinear routine would silently drop the antisymmetric imaginary parts and corrupt the recoupled augmentation (spurious magnetization).
| [in,out] | beta_density | (nprojs, nprojs, nmat, 2, 2) |
Definition at line 1762 of file nonlocal_pseudopotential.F90.
| subroutine, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_soc_density_to_real | ( | class(nonlocal_pseudopotential_t), intent(in), target | this, |
| type(epot_t), intent(in), target | epot, | ||
| complex(real64), dimension(:, :, :, :, :), intent(in), allocatable | rho_cmplx, | ||
| real(real64), dimension(:, :, :, :), intent(inout), allocatable | beta_density | ||
| ) |
Rotate the complex-Y_lm projector density matrix to the real-Y_lm basis (SOC USPP).
For fully-relativistic USPP with complex-Y_lm projectors, the projector density matrix rho^c is in the complex-Y_lm basis, but the augmentation scatter (real_gaunt + uspp_ylm) works in real Y_lm. So rotate rho^c -> rho^r with the unitary transform uu (Y^real_a = sum_m uu(a,m) Y^cmplx_m): rho^r_{(a c_i)(b c_j)} = sum_{m n} conjg(uu(a,m)) uu(b,n) rho^c_{(m c_i)(n c_j)} , per l, per channel pair, spin untouched. The four real slabs (uu, dd, Re du, Im du) are overwritten in place, so the existing real-Y_lm augmentation scatter then produces the correct n^{ab}(r).
| [in] | rho_cmplx | full complex rho (i,j,imat,s1,s2) |
| [in,out] | beta_density | recoupled real slabs (out) |
Definition at line 1836 of file nonlocal_pseudopotential.F90.
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A(l,jplus,m,m_l_target,s) = spinor_coeff(l,jplus,m,s) * conjg(uu(a, m_l+l+1)), with m_l = m + (s-1) required to equal the target m_l (pmatm). Returns 0 if out of range or if the spinor m_l does not match the requested target.
| [in] | s | m_target = real-Y_lm m value of the projector |
Definition at line 1899 of file nonlocal_pseudopotential.F90.
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private |
Build the mixed (l,j)->spin recoupling matrix G on composite (projector, spin) indices.
G relates the COMPLEX-Y_lm spinor basis of the fully-relativistic projectors (row: complex projector p, spin s) to the REAL-Y_lm (x) spin basis of the augmentation scatter (column: real projector a, spin alpha). With the composite index idx(p, s) = p + (s-1)*nprojs,
G(idx(p, s), idx(a, alpha)) = A(l, j; m_p - (s-1) -> m_a, alpha) C^{j m_j}_{l, m_p-(s-1), s} ,
i.e. a Clebsch-Gordan on the complex leg times the complex->real Y_lm rotation on the real leg (soc_recouple_A * soc_uspp_spinor_coeff), block-diagonal in the (l, radial channel) blocks. The two SOC recouplings are then plain matrix sandwiches with this single matrix: becsum = G^H rho^c G (density) D^c = conjg(G) D^r G^T (screening) — mutually the energy dual, Tr[rho^c D^c] = Tr[becsum D^r]. Because every projector pair appears in the flattened matrices, cross-l entries (coupled by the L>0 Gaunt terms of the scatter/screening) are recoupled too, each leg within its own (l, channel) block.
| [out] | gmat | (2*nprojs, 2*nprojs) |
Definition at line 1933 of file nonlocal_pseudopotential.F90.
| subroutine, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_force_uspp | ( | class(nonlocal_pseudopotential_t), intent(in), target | this, |
| class(mesh_t), intent(in) | mesh, | ||
| type(epot_t), intent(in), target | epot, | ||
| integer, intent(in) | ndim, | ||
| real(real64), dimension(:, :, :), intent(in) | grad_pot, | ||
| real(real64), dimension(:, :, :, :), intent(in) | force_aug_weight, | ||
| real(real64), dimension(:, :), intent(inout) | force | ||
| ) |
Ultrasoft augmentation contribution to the forces.
Laasonen et al., PRB 47, 10142 (1993), Eq. (29), augmentation (newd) term:
F^aug_a(I) = - sum_ij rho_ij int (d_a V)(r) Q_ij(r - R_I) dr ,
with rho_ij = sum_{n} f_n <psi_n|beta_i><beta_j|psi_n> (force_aug_weight) the projector density matrix. It arises because moving atom I rigidly shifts Q_ij(r-R_I), which couples to the self-consistent potential through the augmentation density n_aug = sum_ij rho_ij Q_ij; after an integration by parts d_R Q = -d_r Q the derivative falls on the potential.
V is the FULL effective potential V_eff = V_loc + V_Hxc (caller passes grad_pot = grad V_eff). This is QE`s addusforce; together with the local-potential force evaluated with the FULL density (rho_val + n_aug, i.e. grad_rho includes grad n_aug) it gives the complete augmentation force. In particular, the local potential of the OTHER atoms acting on this atoms augmentation charge (a real, O(Z*q_aug) contribution for semicore pseudos) enters through V_eff here; dropping V_loc from V would silently omit it. The atoms OWN V_loc gives zero net force (the integral int V_loc^I(r-R) Q(r-R) dr is translationally invariant); that self term cancels between this routine and the full-density local force in the continuum. Gradient analogue of nonlocal_pseudopotential_update_dij; same Gaunt / Y_LM / Q^L(r) machinery.
| [in] | grad_pot | grad V_eff, (1:meshnp, 1:ndim, 1:ncomp) |
| [in] | force_aug_weight | rho_ij, (max_nprojs, max_nprojs, nmat, 1:ncomp) |
| [in,out] | force | (1:ndim, 1:natoms) |
Definition at line 2004 of file nonlocal_pseudopotential.F90.
| subroutine, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_aug_moment | ( | class(nonlocal_pseudopotential_t), intent(in), target | this, |
| class(mesh_t), intent(in) | mesh, | ||
| type(epot_t), intent(in), target | epot, | ||
| real(real64), dimension(:), intent(in) | op, | ||
| real(real64), dimension(:, :, :), intent(inout) | aug_op | ||
| ) |
Ultrasoft augmentation moments of a local operator A(r): int A(r) Q_ij(r-R_I) dr.
For ultrasoft/PAW the all-electron matrix element of a multiplicative operator A(r) between two pseudo-states carries an augmentation term, exactly as the charge density does (the density is the A = delta case):
<psi_i|A|psi_a> = int conjg(psitilde_i) A psitilde_a dr
This routine returns the geometry-dependent moments aug_op(n,m,I) = int A(r) Q^I_{nm}(r-R_I) dr. Because A is gathered at the ABSOLUTE mesh coordinates, the dipole operator A = x_alpha gives both the intrinsic L=1 moment of Q and the atom-position*charge offset R_{I,alpha} q_nm, which is what is needed to make the matrix element translationally consistent with the smooth term. Same Gaunt / Y_LM / Q^L(r) machinery as nonlocal_pseudopotential_update_dij (which is the A = V_eff case); here we do not add the bare block-diagonal D^(0).
Refs: Vanderbilt, PRB 41, 7892 (1990); Laasonen et al., PRB 47, 10142 (1993), Eq. (10); Gajdos, Hummer, Kresse, Furthmueller, Bechstedt, PRB 73, 045112 (2006) (optical matrix elements in the augmented-wave methodology).
| [in] | op | operator A(r) on the mesh (1:meshnp) |
| [in,out] | aug_op | (max_nprojs, max_nprojs, nmat) |
Definition at line 2123 of file nonlocal_pseudopotential.F90.
| subroutine, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_aug_density | ( | class(nonlocal_pseudopotential_t), intent(in), target | this, |
| class(mesh_t), intent(in) | mesh, | ||
| type(epot_t), intent(in), target | epot, | ||
| real(real64), dimension(:, :, :), intent(in) | force_aug_weight, | ||
| real(real64), dimension(:), intent(inout) | aug_density | ||
| ) |
Accumulate the ultrasoft augmentation density n_aug(r) = sum_ij rho_ij Q_ij(r-R) (summed over all ultrasoft atoms) on the mesh, given the projector density matrix.
Same scatter as density_calc_accumulate_uspp but driven by the total (occupation- and k-summed) force_aug_weight (= rho_ij). The forces use it to form the FULL density rho_val + n_aug, whose gradient enters the local-potential force; this is what supplies the V_loc shift acting on the augmentation charge (including the other atoms` local potential).
| [in] | force_aug_weight | rho_ij |
| [in,out] | aug_density | (1:meshnp_part), accumulated |
Definition at line 2205 of file nonlocal_pseudopotential.F90.
| subroutine, public nonlocal_pseudopotential_oct_m::dnonlocal_pseudopotential_start | ( | class(nonlocal_pseudopotential_t), intent(in), target | this, |
| class(mesh_t), intent(in) | mesh, | ||
| type(states_elec_dim_t), intent(in) | std, | ||
| logical, intent(in) | spiral_bnd, | ||
| type(wfs_elec_t), intent(in) | psib, | ||
| type(projection_t), intent(out) | projection, | ||
| logical, intent(in), optional | async | ||
| ) |
Start application of non-local potentials (stored in the Hamiltonian) to the wave functions.
This routine is split into the *_start and *_finish parts, in order to allow for other operations during device transfer or communications.
TODO: add more details.
| [in] | mesh | the mesh |
| [in] | std | dimensions of the states |
| [in] | spiral_bnd | flag for spiral boundary conditions |
| [in] | psib | original wave functions |
| [out] | projection | TODO: add description |
Definition at line 2346 of file nonlocal_pseudopotential.F90.
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private |
finish the application of non-local potentials.
Definition at line 2811 of file nonlocal_pseudopotential.F90.
| subroutine, public nonlocal_pseudopotential_oct_m::dnonlocal_pseudopotential_apply_overlap | ( | class(nonlocal_pseudopotential_t), intent(in), target | this, |
| class(mesh_t), intent(in) | mesh, | ||
| type(states_elec_dim_t), intent(in) | std, | ||
| type(wfs_elec_t), intent(in), target | psib, | ||
| type(wfs_elec_t), intent(inout) | spsib, | ||
| type(phase_t), intent(in), optional | phase, | ||
| logical, intent(in), optional | spiral_bnd, | ||
| logical, intent(in), optional | apply_phase | ||
| ) |
Apply the ultrasoft/PAW generalized overlap S = 1 + sum_ij |beta_i> q_ij <beta_j| (or, with another operator passed as this, S^{-1}) to a batch: spsib = S psib.
When a Bloch phase is supplied (and apply_phase is not .false.), the phase exp(ik.r) is applied before the augmentation projection and undone afterwards, so that spsib is returned in the same (periodic, phase-free) representation as psib. S is Hermitian, so <phi|S|psi> = <S phi|psi> = <phi|(S psi)>. The projector maps only address inner points (1:np), so the spiral boundary phase of the ghost/boundary points (phaseapply_phase_spiral) is not needed here.
This is the single S-application primitive: hamiltonian_elec_apply_overlap_batch delegates to it (adding the packing / S-vs-S^{-1} selection / norm-conserving short-circuit), and it is also called directly from src/states (states_elec_calc), a layer that cannot depend on hamiltonian_elec.
| [in] | psib | only read (no packing/mutation here) |
| [in] | phase | Bloch phase for S at k /= 0 |
| [in] | spiral_bnd | spiral boundary conditions (default .false.) |
| [in] | apply_phase | override: skip the phase even if present (default .true.) |
Definition at line 3161 of file nonlocal_pseudopotential.F90.
|
private |
calculate contribution to forces, from non-local potentials
TODO: add more details
spiral BC ik should be the same for psi2b
Definition at line 3213 of file nonlocal_pseudopotential.F90.
|
private |
Gather the raw projector overlaps <beta|val> and <beta|grad val> on the sphere points.
Fills projs(0:ndim, nst_linear, full_projection_size): projs(0,...) = sum_p beta(p) val(p) (the raw, un-scaled <beta_i|val>), and projs(idir,...) = sum_p beta(p) d_idir val(p). The physical integral is recovered by multiplying by pmatscal. Used by the cross overlap-derivative force below; mirrors the gather in nonlocal_pseudopotential_force.
Definition at line 3533 of file nonlocal_pseudopotential.F90.
|
private |
Ultrasoft DFT+U force: the overlap-derivative (d_R S) term, as a cross density matrix.
Implements the contribution of the position dependence of the generalized overlap S to the +U force, F^B_a(J) = -2 sum_n f_n Re <psi~_n|(d_a S)|chi_n>, with chi_n the bare +U ket chi_n = sum_m |phi_m> sum_mp V_mmp <phi_mp|S|psi~_n> = P S psi~_n. With S = 1 + sum_ij q_ij |beta_i><beta_j| and d_{R_J} beta = -grad beta this is
F^B_a(J) = -2 sum_n f_n Re sum_ij q_ij [ <grad_a beta_i|psi~_n> <beta_j|chi_n>
the overlap charges q_ij = pmatqmix. See for instace Binci et al., PRB 108, 115157 (2023) for the formulas
| [in] | psib | psi~ (phase-set) |
| [in] | gpsib | grad psi~ (ndim batches) |
| [in] | chib | chi = P S psi~ (phase-set) |
| [in] | gchib | grad chi (ndim batches) |
Definition at line 3651 of file nonlocal_pseudopotential.F90.
|
private |
apply the commutator between the non-local potential and the position to the wave functions.
TODO: add more details
| [in] | mesh | the mesh |
| [in] | std | the electronic states |
| [in] | spiral_bnd | flag for spiral boundary conditions |
| [in] | psib | original wave functions psi |
| [in,out] | commpsib | resulting [v_nl, r]*psi |
Definition at line 3740 of file nonlocal_pseudopotential.F90.
|
private |
Accumulates to commpsib the result of x V_{nl} | psib >
Definition at line 4147 of file nonlocal_pseudopotential.F90.
| subroutine, public nonlocal_pseudopotential_oct_m::dnonlocal_pseudopotential_density_matrix | ( | class(nonlocal_pseudopotential_t), intent(in), target | this, |
| class(mesh_t), intent(in) | mesh, | ||
| type(states_elec_dim_t), intent(in) | std, | ||
| logical, intent(in) | spiral_bnd, | ||
| type(wfs_elec_t), intent(in) | psib, | ||
| real(real64), dimension(:), intent(in) | weight, | ||
| real(real64), dimension(:, :, :, :), intent(inout), allocatable | beta_density | ||
| ) |
Accumulate occupation-weighted beta-projector density matrices for USPP density.
| [in,out] | beta_density | Spin-resolved projector density matrix rho_ij^sigma |
Definition at line 4535 of file nonlocal_pseudopotential.F90.
| subroutine, public nonlocal_pseudopotential_oct_m::znonlocal_pseudopotential_start | ( | class(nonlocal_pseudopotential_t), intent(in), target | this, |
| class(mesh_t), intent(in) | mesh, | ||
| type(states_elec_dim_t), intent(in) | std, | ||
| logical, intent(in) | spiral_bnd, | ||
| type(wfs_elec_t), intent(in) | psib, | ||
| type(projection_t), intent(out) | projection, | ||
| logical, intent(in), optional | async | ||
| ) |
Start application of non-local potentials (stored in the Hamiltonian) to the wave functions.
This routine is split into the *_start and *_finish parts, in order to allow for other operations during device transfer or communications.
TODO: add more details.
| [in] | mesh | the mesh |
| [in] | std | dimensions of the states |
| [in] | spiral_bnd | flag for spiral boundary conditions |
| [in] | psib | original wave functions |
| [out] | projection | TODO: add description |
Definition at line 4684 of file nonlocal_pseudopotential.F90.
|
private |
finish the application of non-local potentials.
Definition at line 5232 of file nonlocal_pseudopotential.F90.
| subroutine, public nonlocal_pseudopotential_oct_m::znonlocal_pseudopotential_apply_overlap | ( | class(nonlocal_pseudopotential_t), intent(in), target | this, |
| class(mesh_t), intent(in) | mesh, | ||
| type(states_elec_dim_t), intent(in) | std, | ||
| type(wfs_elec_t), intent(in), target | psib, | ||
| type(wfs_elec_t), intent(inout) | spsib, | ||
| type(phase_t), intent(in), optional | phase, | ||
| logical, intent(in), optional | spiral_bnd, | ||
| logical, intent(in), optional | apply_phase | ||
| ) |
Apply the ultrasoft/PAW generalized overlap S = 1 + sum_ij |beta_i> q_ij <beta_j| (or, with another operator passed as this, S^{-1}) to a batch: spsib = S psib.
When a Bloch phase is supplied (and apply_phase is not .false.), the phase exp(ik.r) is applied before the augmentation projection and undone afterwards, so that spsib is returned in the same (periodic, phase-free) representation as psib. S is Hermitian, so <phi|S|psi> = <S phi|psi> = <phi|(S psi)>. The projector maps only address inner points (1:np), so the spiral boundary phase of the ghost/boundary points (phaseapply_phase_spiral) is not needed here.
This is the single S-application primitive: hamiltonian_elec_apply_overlap_batch delegates to it (adding the packing / S-vs-S^{-1} selection / norm-conserving short-circuit), and it is also called directly from src/states (states_elec_calc), a layer that cannot depend on hamiltonian_elec.
| [in] | psib | only read (no packing/mutation here) |
| [in] | phase | Bloch phase for S at k /= 0 |
| [in] | spiral_bnd | spiral boundary conditions (default .false.) |
| [in] | apply_phase | override: skip the phase even if present (default .true.) |
Definition at line 5702 of file nonlocal_pseudopotential.F90.
|
private |
calculate contribution to forces, from non-local potentials
TODO: add more details
spiral BC ik should be the same for psi2b
Definition at line 5754 of file nonlocal_pseudopotential.F90.
|
private |
Gather the raw projector overlaps <beta|val> and <beta|grad val> on the sphere points.
Fills projs(0:ndim, nst_linear, full_projection_size): projs(0,...) = sum_p beta(p) val(p) (the raw, un-scaled <beta_i|val>), and projs(idir,...) = sum_p beta(p) d_idir val(p). The physical integral is recovered by multiplying by pmatscal. Used by the cross overlap-derivative force below; mirrors the gather in nonlocal_pseudopotential_force.
Definition at line 6155 of file nonlocal_pseudopotential.F90.
|
private |
Ultrasoft DFT+U force: the overlap-derivative (d_R S) term, as a cross density matrix.
Implements the contribution of the position dependence of the generalized overlap S to the +U force, F^B_a(J) = -2 sum_n f_n Re <psi~_n|(d_a S)|chi_n>, with chi_n the bare +U ket chi_n = sum_m |phi_m> sum_mp V_mmp <phi_mp|S|psi~_n> = P S psi~_n. With S = 1 + sum_ij q_ij |beta_i><beta_j| and d_{R_J} beta = -grad beta this is
F^B_a(J) = -2 sum_n f_n Re sum_ij q_ij [ <grad_a beta_i|psi~_n> <beta_j|chi_n>
the overlap charges q_ij = pmatqmix. See for instace Binci et al., PRB 108, 115157 (2023) for the formulas
| [in] | psib | psi~ (phase-set) |
| [in] | gpsib | grad psi~ (ndim batches) |
| [in] | chib | chi = P S psi~ (phase-set) |
| [in] | gchib | grad chi (ndim batches) |
Definition at line 6306 of file nonlocal_pseudopotential.F90.
|
private |
apply the commutator between the non-local potential and the position to the wave functions.
TODO: add more details
| [in] | mesh | the mesh |
| [in] | std | the electronic states |
| [in] | spiral_bnd | flag for spiral boundary conditions |
| [in] | psib | original wave functions psi |
| [in,out] | commpsib | resulting [v_nl, r]*psi |
Definition at line 6395 of file nonlocal_pseudopotential.F90.
|
private |
Accumulates to commpsib the result of x V_{nl} | psib >
Definition at line 6867 of file nonlocal_pseudopotential.F90.
| subroutine, public nonlocal_pseudopotential_oct_m::znonlocal_pseudopotential_density_matrix | ( | class(nonlocal_pseudopotential_t), intent(in), target | this, |
| class(mesh_t), intent(in) | mesh, | ||
| type(states_elec_dim_t), intent(in) | std, | ||
| logical, intent(in) | spiral_bnd, | ||
| type(wfs_elec_t), intent(in) | psib, | ||
| real(real64), dimension(:), intent(in) | weight, | ||
| real(real64), dimension(:, :, :, :), intent(inout), allocatable | beta_density | ||
| ) |
Accumulate occupation-weighted beta-projector density matrices for USPP density.
| [in,out] | beta_density | Spin-resolved projector density matrix rho_ij^sigma |
Definition at line 7307 of file nonlocal_pseudopotential.F90.
1.9.4