Class MemoryEstimator

object --+
         |
        MemoryEstimator

Class to estimate RAM memory for a PW (QE) job.

Instance Methods

[hide private]

__init__(self, vecs, ecutwfc, ecutrho, nproc, nks, nspin, nbnd, ntyp, nmix, lscf)
Initialize MemoryEstimator object and set several attributes.

list of 3 floats

realSpaceGridInit(self, at_vecs, bg_vecs, gcutm)
Gets minimal 3D real-space FFT grid.

int

getGoodFFTDim(self, fft_dim)
Get a good FFT dimension.

isGoodDim(self, fft_dim)
Check if FFT dimension is good.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables

[hide private]

MBYTE = 1048576.0

NFFTX = 2049

COMPLEX_SIZE = 16.0

INT_SIZE = 4.0

REAL_SIZE = 8.0

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, vecs, ecutwfc, ecutrho, nproc, nks, nspin, nbnd, ntyp, nmix, lscf)
(Constructor)

Initialize MemoryEstimator object and set several attributes.

Parameters:

vecs (3 list of 3 floats) - Lattice vectors
ecutwfc (float) - Wavefunction cutoff (Ry)
ecutrho (float) - Density cutoff (Ry)
nproc (int) - Number of processors
nks (int) - Number of k-points
nspin (int) - 1 for closed-shell, 2 for spin-polarized
nbnd (int) - Number of bands
ntyp (int) - Number of atom types
nmix (int) - Beta mixing
lscf (bool) - True if the calculation is scf/relax, False if it is nscf

Overrides: object.__init__

realSpaceGridInit(self, at_vecs, bg_vecs, gcutm)

Gets minimal 3D real-space FFT grid.

Parameters:

at_vecs (3 x 3 table of floats) - Lattice vectors in the units of alat
bg_vecs (3 x 3 table of floats) - Reciprocal lattice vectors in the units of 1/alat
gctum - Radius of the sphere to fit the FFT grid
gcutm (float)

Returns: list of 3 floats

FFT grid sizes

getGoodFFTDim(self, fft_dim)

Get a good FFT dimension.

Parameters:

fft_dim (int) - FFT dimension

Returns: int

Good FFT dimension, if exists

isGoodDim(self, fft_dim)

Check if FFT dimension is good.

Parameters:

fft_dim (int) - FFT dimension
@rtype bool

Returns:

True, if FFT dimension is good, False otherwise

Class MemoryEstimator

__init__(self, vecs, ecutwfc, ecutrho, nproc, nks, nspin, nbnd, ntyp, nmix, lscf) (Constructor)

realSpaceGridInit(self, at_vecs, bg_vecs, gcutm)

getGoodFFTDim(self, fft_dim)

isGoodDim(self, fft_dim)

init(self, vecs, ecutwfc, ecutrho, nproc, nks, nspin, nbnd, ntyp, nmix, lscf)
(Constructor)