Wave functions¶
- class gpaw.wavefunctions.base.WaveFunctions(gd, nvalence, setups, bd, dtype, collinear, world, kd, kptband_comm, timer)[source]¶
…
- setups:
List of setup objects.
- symmetry:
Symmetry object.
- kpt_u:
List of k-point objects.
- nbands: int
Number of bands.
- nspins: int
Number of spins.
- dtype: dtype
Data type of wave functions (float or complex).
- bzk_kc: ndarray
Scaled k-points used for sampling the whole Brillouin zone - values scaled to [-0.5, 0.5).
- ibzk_kc: ndarray
Scaled k-points in the irreducible part of the Brillouin zone.
- weight_k: ndarray
Weights of the k-points in the irreducible part of the Brillouin zone (summing up to 1).
- kpt_comm:
MPI-communicator for parallelization over k-points.
- calculate_atomic_density_matrices(D_asp)[source]¶
Calculate atomic density matrices from projections.
- calculate_atomic_density_matrices_with_occupation(D_asp, f_un)[source]¶
Calculate atomic density matrices from projections with custom occupation f_un.
- calculate_density_contribution(nt_sG)[source]¶
Calculate contribution to pseudo density from wave functions.
Array entries are written to (not added to).
- collect_array(name, k, s, subset=None)[source]¶
Helper method for collect_eigenvalues and collect_occupations.
For the parallel case find the rank in kpt_comm that contains the (k,s) pair, for this rank, collect on the corresponding domain a full array on the domain master and send this to the global master.
- collect_auxiliary(value, k, s, shape=1, dtype=<class 'float'>)[source]¶
Helper method for collecting band-independent scalars/arrays.
For the parallel case find the rank in kpt_comm that contains the (k,s) pair, for this rank, collect on the corresponding domain a full array on the domain master and send this to the global master.
- collect_projections(k, s)[source]¶
Helper method for collecting projector overlaps across domains.
For the parallel case find the rank in kpt_comm that contains the (k,s) pair, for this rank, send to the global master.
- get_orbital_density_matrix(a, kpt, n)[source]¶
Add the nth band density from kpt to density matrix D_sp
- get_wave_function_array(n, k, s, realspace=True, periodic=False)[source]¶
Return pseudo-wave-function array on master.
- n: int
Global band index.
- k: int
Global IBZ k-point index.
- s: int
Spin index (0 or 1).
- realspace: bool
Transform plane wave or LCAO expansion coefficients to real-space.
For the parallel case find the ranks in kd.comm and bd.comm that contains to (n, k, s), and collect on the corresponding domain a full array on the domain master and send this to the global master.
- class gpaw.wavefunctions.fd.FDWaveFunctions(stencil, parallel, initksl, gd, nvalence, setups, bd, dtype, world, kd, kptband_comm, timer, reuse_wfs_method=None, collinear=True)[source]¶
- class gpaw.wavefunctions.pw.PWWaveFunctions(ecut, fftwflags, dedepsilon, parallel, initksl, reuse_wfs_method, collinear, gd, nvalence, setups, bd, dtype, world, kd, kptband_comm, timer)[source]¶
- apply_pseudo_hamiltonian(kpt, ham, psit_xG, Htpsit_xG)[source]¶
Apply the pseudo Hamiltonian i.e. without PAW corrections.
- get_wave_function_array(n, k, s, realspace=True, cut=True, periodic=False)[source]¶
Return pseudo-wave-function array on master.
- n: int
Global band index.
- k: int
Global IBZ k-point index.
- s: int
Spin index (0 or 1).
- realspace: bool
Transform plane wave or LCAO expansion coefficients to real-space.
For the parallel case find the ranks in kd.comm and bd.comm that contains to (n, k, s), and collect on the corresponding domain a full array on the domain master and send this to the global master.
- class gpaw.wavefunctions.pw.PW(ecut=340, *, fftwflags=0, cell=None, gammacentered=False, pulay_stress=None, dedecut=None, force_complex_dtype=False, interpolation='fft')[source]¶
Plane-wave basis mode.
Only one of
dedecut
andpulay_stress
can be used.- Parameters:
ecut (float) – Plane-wave cutoff in eV.
gammacentered (bool) – Center the grid of chosen plane waves around the gamma point or q/k-vector
dedecut (float | str | None) – Estimate of derivative of total energy with respect to plane-wave cutoff. Used to calculate the Pulay-stress.
pulay_stress (float or None) – Pulay-stress correction.
fftwflags (int) –
Flags for making an FFTW plan. There are 4 possibilities (default is MEASURE):
from gpaw.fftw import ESTIMATE, MEASURE, PATIENT, EXHAUSTIVE
cell (np.ndarray) – Use this unit cell to chose the plane-waves.
interpolation (str or int) – Interpolation scheme to construct the density on the fine grid. Default is
'fft'
and alternatively a stencil (integer) can be given to perform an explicit real-space interpolation.
- class gpaw.wavefunctions.lcao.LCAOWaveFunctions(ksl, gd, nvalence, setups, bd, dtype, world, kd, kptband_comm, timer, atomic_correction=None, collinear=True)[source]¶
- add_to_density_from_k_point_with_occupation(nt_sG, kpt, f_n)[source]¶
Add contribution to pseudo electron-density. Do not use the standard occupation numbers, but ones given with argument f_n.
- calculate_atomic_density_matrices_with_occupation(D_asp, f_un)[source]¶
Calculate atomic density matrices from projections with custom occupation f_un.
- initialize_wave_functions_from_lcao()[source]¶
Fill the calc.wfs.kpt_[u].psit_nG arrays with useful data.
Normally psit_nG is NOT used in lcao mode, but some extensions (like ase.dft.wannier) want to have it. This code is adapted from fd.py / initialize_from_lcao_coefficients() and fills psit_nG with data constructed from the current lcao coefficients (kpt.C_nM).
(This may or may not work in band-parallel case!)
- class gpaw.kpoint.KPoint(weightk, weight, s, k, q, phase_cd=None)[source]¶
Class for a single k-point.
The KPoint class takes care of all wave functions for a certain k-point and a certain spin.
Attributes:
- eps_n: float ndarray
Eigenvalues.
- f_n: float ndarray
Occupation numbers. The occupation numbers already include the k-point weight in supercell calculations.
Construct k-point object.
Parameters:
- weightk:
Weight of this k-point.
- weight:
Old confusing weight.
- s: int
Spin index: up or down (0 or 1).
- k: int
k-point IBZ-index.
- q: int
local k-point index.
- phase_cd: complex ndarray
Bloch phase-factors for translations - axis c=0,1,2 and direction d=0,1.
- class gpaw.eigensolvers.eigensolver.Eigensolver(keep_htpsit=True, blocksize=1)[source]¶
- calculate_residuals(kpt, wfs, ham, psit, P, eps_n, R, C, n_x=None, calculate_change=False)[source]¶
Calculate residual.
From R=Ht*psit calculate R=H*psit-eps*S*psit.
- iterate(ham, wfs)[source]¶
Solves eigenvalue problem iteratively
This method is inherited by the actual eigensolver which should implement iterate_one_k_point method for a single iteration of a single kpoint.
- subspace_diagonalize(ham, wfs, kpt, rotate_psi=True)[source]¶
Diagonalize the Hamiltonian in the subspace of kpt.psit_nG
Htpsit_nG is a work array of same size as psit_nG which contains the local part of the Hamiltonian times psit on exit
First, the Hamiltonian (defined by kin, vt_sG, and dH_asp) is applied to the wave functions, then the H_nn matrix is calculated and diagonalized, and finally, the wave functions (and also Htpsit_nG are rotated. Also the projections P_ani are rotated.
It is assumed that the wave functions psit_nG are orthonormal and that the integrals of projector functions and wave functions P_ani are already calculated.
Return rotated wave functions and H applied to the rotated wave functions if self.keep_htpsit is True.