procar.py

#!/usr/bin/env python

import os
import re
import numpy as np
from ase.io import read
try: # since python 3.10, https://docs.python.org/3/library/collections.abc.html#collections-abstract-base-classes
    from collections.abc import Iterable
except ImportError:
    from collections import Iterable

############################################################


def gaussian_smearing_org(x, x0, sigma=0.05):
    '''
    Gaussian smearing of a Delta function.
    '''

    return 1. / (np.sqrt(2*np.pi) * sigma) * np.exp(-(x - x0)**2 / (2*sigma**2))


def string2index(string):
    if ':' not in string:
        raise ValueError("Invalid slice string!")
    i = []
    for s in string.split(':'):
        if s == '':
            i.append(None)
        else:
            i.append(int(s))
    i += (3 - len(i)) * [None]
    return slice(*i)


def gradient_fill(x, y, fill_color=None, ax=None, direction=1, **kwargs):
    """
    Plot a line with a linear alpha gradient filled beneath it.

    Parameters
    ----------
    x, y : array-like
        The data values of the line.
    fill_color : a matplotlib color specifier (string, tuple) or None
        The color for the fill. If None, the color of the line will be used.
    ax : a matplotlib Axes instance
        The axes to plot on. If None, the current pyplot axes will be used.
    Additional arguments are passed on to matplotlib's ``plot`` function.

    Returns
    -------
    line : a Line2D instance
        The line plotted.
    im : an AxesImage instance
        The transparent gradient clipped to just the area beneath the curve.
    """

    import matplotlib.colors as mcolors
    from matplotlib.patches import Polygon

    line, = ax.plot(x, y, **kwargs)
    if fill_color is None:
        fill_color = line.get_color()

    # print fill_color
    zorder = line.get_zorder()
    alpha = line.get_alpha()
    alpha = 1.0 if alpha is None else alpha

    z = np.empty((100, 1, 4), dtype=float)
    rgb = mcolors.colorConverter.to_rgb(fill_color)
    z[:, :, :3] = rgb
    if direction == 1:
        z[:, :, -1] = np.linspace(0, alpha, 100)[:, None]
    else:
        z[:, :, -1] = np.linspace(alpha, 0, 100)[:, None]

    xmin, xmax, ymin, ymax = x.min(), x.max(), y.min(), y.max()
    im = ax.imshow(z, aspect='auto', extent=[xmin, xmax, ymin, ymax],
                   origin='lower', zorder=zorder)

    xy = np.column_stack([x, y])
    if direction == 1:
        xy = np.vstack([[xmin, ymin], xy, [xmax, ymin], [xmin, ymin]])
    else:
        xy = np.vstack([[xmin, ymax], xy, [xmax, ymax], [xmin, ymax]])
    clip_path = Polygon(xy, lw=0.0, facecolor='none',
                        edgecolor='none', closed=True)
    ax.add_patch(clip_path)
    im.set_clip_path(clip_path)

    ax.autoscale(True)

    return line, im

############################################################


class procar(object):
    '''
    A class for dealing with VASP PROCAR file.
    '''

    def __init__(self, inf='PROCAR', lsoc=False):
        '''
        Initialization
        '''

        self._fname = inf
        # the directory containing the input file
        self._dname = os.path.dirname(inf)
        if self._dname == '':
            self._dname = '.'

        self._lsoc = lsoc

        try:
            self._procar = open(self._fname, 'r')
        except:
            raise IOError('Failed to open %s' % self._fname)

        self.readProcar()

        # parameters usefull for dos generation
        self._sigma = 0.05
        self._nedos = 3000
        # Total DOS for each KS energy, with shape (NSPIN, NKPTS, NBANDS, NEDOS)
        self._tdos = None
        # Total DOS with shape (NSPIN, NEDOS)
        self._totalDOS = None

        self._spd_index = {
            's': 0,
            'py': 1, 'pz': 2, 'px': 3,
            'dxy': 4, 'dyz': 5, 'dz2': 6, 'dxz': 7, 'dx2': 8
        }

        # the basis vectors of the cell
        self._cell = None
        self._kpath = None

    def readProcar(self):
        '''
        Extract the info from PROCAR.
        '''

        inp = [line for line in self._procar if line.strip()]

        # when the band number is too large, there will be no space between ";" and
        # the actual band number. A bug found by Homlee Guo.
        # Here, #kpts, #bands and #ions are all integers
        self._nkpts, self._nbands, self._nions = [
            int(xx) for xx in re.sub('[^0-9]', ' ', inp[1]).split()]

        # band projectron on each atoms or s/p/d orbitals
        self._aproj = np.asarray([line.split()[1:-1] for line in inp
                                  if not re.search('[a-zA-Z]', line)],
                                 dtype=float)
        # k-points weights of each k-points
        # self._kptw = np.asarray([line.split()[-1]
        # In case that there are no blank spaces before the '-' sign of the
        # k-points coordinates
        self._kptw = np.asarray([re.sub(r'(\d)-', r'\1 -', line).split()[-1]
                                 for line in inp if 'weight' in line], dtype=float)
        # k-points vectors of each k-points
        # self._kptv = np.asarray([line.split()[-6:-3]
        # In case that there are no blank spaces before the '-' sign of the
        # k-points coordinates
        self._kptv = np.asarray([re.sub(r'(\d)-', r'\1 -', line).split()[-6:-3]
                                 for line in inp if 'weight' in line], dtype=float)
        # in case of spin poliarized calculation
        self._kptv = self._kptv[:self._nkpts]
        # band energies
        self._eband = np.asarray([line.split()[-4] for line in inp
                                  if 'occ.' in line], dtype=float)

        self._nlmax = self._aproj.shape[-1]
        self._nspin = self._aproj.shape[0] // (
            self._nkpts * self._nbands * self._nions)
        self._nspin //= 4 if self._lsoc else 1

        if self._lsoc:
            self._aproj.resize(self._nspin, self._nkpts,
                               self._nbands, 4, self._nions, self._nlmax)
            self._Mxyz = self._aproj[:, :, :, 1:, :, :]
            self._aproj = self._aproj[:, :, :, 0, :, :]
        else:
            self._aproj.resize(self._nspin, self._nkpts,
                               self._nbands, self._nions, self._nlmax)

        self._kptw.shape = (self._nspin, self._nkpts)
        self._kptw_org = self._kptw.copy()
        self._eband.shape = (self._nspin, self._nkpts, self._nbands)

        # close the PROCAR
        self._procar.close()

    def get_magnetization(self):
        '''
        In an noncollinear calculation, get the magnetization in x/y/z
        direction.
        '''

        assert self._lsoc

        return self._Mxyz.copy()

    def get_nkpts(self):
        '''
        get number of kpoints.
        '''
        return self._nkpts

    def get_nspin(self):
        '''
        get number of spin
        '''
        return self._nspin

    def get_nbands(self):
        '''
        get number of bands
        '''
        return self._nbands

    def get_band_energies(self):
        '''
        Return the band energies
        '''
        return self._eband.copy()

    def get_kpath(self, cell=None, nkseg=None):
        '''
        Construct k-point path, find out the k-path boundary if possible.
        '''

        if self._kpath is None:
            if self._cell is None:
                if cell is None:
                    try:
                        self._cell = read(
                            self._dname + '/POSCAR', format='vasp').cell.copy()
                    except:
                        raise ValueError(
                            'Error in reading cell info from POSCAR!')
                else:
                    self._cell = np.array(cell, dtype=float)
                    assert self._cell.shape == (3, 3)

            if nkseg is None:
                if os.path.isfile(self._dname + "/KPOINTS"):
                    kfile = open(self._dname + "/KPOINTS").readlines()
                    if kfile[2][0].upper() == 'L':
                        nkseg = int(kfile[1].split()[0])
                    else:
                        raise ValueError(
                            'Error reading number of k-points from KPOINTS')

            assert isinstance(nkseg, int) and nkseg > 0

            nsec = self._nkpts // nkseg
            icell = np.linalg.inv(self._cell).T

            # vkpts_d = np.diff(self._kptv, axis=0)
            # self._kpath     = np.zeros(self._nkpts, dtype=float)
            # self._kpath[1:] = np.cumsum(np.linalg.norm(np.dot(vkpts_d, icell), axis=1))

            v = self._kptv.copy()
            for ii in range(nsec):
                ki = ii * nkseg
                kj = (ii + 1) * nkseg
                v[ki:kj, :] -= v[ki]

            self._kpath = np.linalg.norm(np.dot(v, icell), axis=1)
            for ii in range(1, nsec):
                ki = ii * nkseg
                kj = (ii + 1) * nkseg
                self._kpath[ki:kj] += self._kpath[ki - 1]

            self._kbound = np.concatenate(
                (self._kpath[0::nkseg], [self._kpath[-1], ]))

        return self._kpath, self._kbound

    def isSoc(self):
        return True if self._lsoc else False

    def get_sigma(self):
        '''
        return dos brodening parameter
        '''
        return self._sigma

    def set_sigma(self, sigma):
        '''
        set dos brodening parameter
        '''
        self._sigma = sigma

        # re-generate the DOS with the new SIGMA
        if self._tdos is not None:
            if not np.isclose(sigma, self._sigma):
                self.init_dos()

    def get_nedos(self): return self._nedos

    def set_nedos(self, nedos):
        '''
        set number of point in smooth DOS
        '''
        assert isinstance(nedos, int), 'NEDOS shoule be int!'
        self._nedos = nedos

        # re-generate the DOS with the new NEDOS
        if self._tdos is not None:
            if self._nedos != nedos:
                self.init_dos()

    def get_kpts_weight(self):
        '''
        return the k-points weights
        '''
        return self._kptw.copy()

    def set_kpts_weight(self, kptw):
        '''
        set the k-points weights
        '''
        kptw = np.array(kptw)
        assert kptw.shape == self._kptw.shape
        self._kptw = kptw

        # re-generate the DOS with the new kptw
        if self._tdos is not None:
            self.init_dos()

    def restore_kpts_weight(self, kptw):
        '''
        set the k-points weights
        '''
        self._kptw = self._kptw_org.copy()

        # re-generate the DOS with the new kptw
        if self._tdos is not None:
            self.init_dos()

    def init_dos(self):
        '''
        dos initialization
        '''

        # print 'calculating dos'
        emin = self._eband.min()
        emax = self._eband.max()
        eran = emax - emin
        emin = emin - eran * 0.05
        emax = emax + eran * 0.05

        self._xen = np.linspace(emin, emax, self._nedos)
        self._tdos = np.empty(
            (self._nspin, self._nkpts, self._nbands, self._nedos))

        for ispin in range(self._nspin):
            sign = 1 if ispin == 0 else -1
            for ikpt in range(self._nkpts):
                for iband in range(self._nbands):
                    x0 = self._eband[ispin, ikpt, iband]
                    self._tdos[ispin, ikpt, iband] = sign * self._kptw[ispin, ikpt] \
                        * gaussian_smearing_org(self._xen, x0, self._sigma)\


    def translate_selection(self, atoms=':', kpts=':', spd=':'):
        '''
        '''
        # string is Iterable too
        assert (isinstance(atoms, int)
                or isinstance(atoms, Iterable)
                or isinstance(atoms, str))
        assert (isinstance(kpts, int)
                or isinstance(kpts, Iterable)
                or isinstance(kpts, str))
        assert (isinstance(spd, int)
                or isinstance(spd, Iterable)
                or isinstance(kpts, str))

        if isinstance(atoms, int):
            atoms = [atoms]
        if isinstance(kpts, int):
            kpts = [kpts]
        if isinstance(spd, int):
            spd = [spd]

        if isinstance(atoms, str):
            atoms = string2index(atoms)
        if isinstance(kpts, str):
            kpts = string2index(kpts)
        if isinstance(spd, str):
            spd = string2index(spd)

        # remove duplicate selections
        if isinstance(atoms, Iterable):
            atoms = list(set(atoms))
        if isinstance(kpts, Iterable):
            kpts = list(set(kpts))
        if isinstance(spd, Iterable):
            spd = [ii if isinstance(ii, int) else self._spd_index[ii]
                   for ii in spd]
            spd = list(set(spd))

        return atoms, kpts, spd

    def get_proj(self):
        '''
        get the partial weight.
        '''
        return self._aproj.copy()

    def get_total_dos(self):
        '''
        The total DOS
        '''
        if self._tdos is None:
            self.init_dos()

        if self._totalDOS is None:
            self._totalDOS = np.sum(self._tdos, axis=(1, 2))

        return self._xen, self._totalDOS

    def get_pw(self, atoms=':', kpts=':', spd=':'):
        '''
        Get site/k-points/spd-orbital projected weight for each KS orbital.

        atoms : selected atoms index.
                Valid values:
                    ":"       -> for all atoms
                    "0::2"    -> for even index atoms
                    [0, 1, 2] -> atom indices specified by list
                    0         -> atom indices specified by integer

        kpts  : selected k-points index
                Valid values:
                    ":"       -> for all k-points
                    "0::2"    -> for even index k-points
                    [0, 1, 2] -> k-points indices specified by list
                    0         -> k-points indices specified by integer

        spd   : selected s/p/d-orbitals, the s/p/d-orbital and the corresponding
                index are:
                    's' : 0,
                    'py' : 1, 'pz' : 2, 'px' : 3,
                    'dxy' : 4, 'dyz' : 5, 'dz2' : 6, 'dxz' : 7, 'dx2' : 8

                Valid values:
                    ":"         -> for all s/p/d-orbitals
                    "0::2"      -> for even index
                    [0, 1, 2]   -> s/p/d-orbitals specified by list of integer
                    ['s', 'py'] -> s/p/d-orbitals specified by list of names
                    0           -> s/p/d-orbitals indices specified by integer
        '''

        atoms, kpts, spd = self.translate_selection(atoms, kpts, spd)

        # problem with mixed advanced indexing and basic indexing, see scipy
        # documents for reference
        # https://docs.scipy.org/doc/numpy/reference/arrays.indexing.html#combining-advanced-and-basic-indexing
        #
        # a=np.zeros((2,3,4)); b=np.ones((3,4)); I=np.array([0,1])
        # b[:,I].shape = (3, 2)
        # a[0,:,I].shape = (2, 3)

        # Consider indexing a 3D array arr with shape (X, Y, Z):
        #
        # arr[:, [0, 1], 0] has shape (X, 2).
        # arr[[0, 1], 0, :] has shape (2, Z).
        # arr[0, :, [0, 1]] has shape (2, Y), not (Y, 2)

        pw = []
        for ispin in range(self._nspin):
            p0 = self._aproj[ispin, kpts]
            # sum over the s/p/d projection
            p0 = np.sum(p0[..., spd],   axis=-1)
            # sum over the site projection
            p0 = np.sum(p0[..., atoms], axis=-1)

            pw.append(p0)

        return np.array(pw, dtype=float)

    def get_pdos(self, atoms=':', kpts=':', spd=':'):
        '''
        Get site/k-points/spd-orbital projected partial density of states (PDOS)
        '''

        if self._tdos is None:
            self.init_dos()

        pdos = []
        proj = self.get_pw(atoms, kpts, spd)

        atoms, kpts, spd = self.translate_selection(atoms, kpts, spd)

        if len(np.arange(self._nkpts)[kpts]) == self._nkpts:
            if np.alltrue(
                np.sort(np.arange(self._nkpts)[kpts]) == np.arange(self._nkpts)
            ):
                used_all_kpts = True
            else:
                used_all_kpts = False
        else:
            used_all_kpts = False

        for ispin in range(self._nspin):
            pw = proj[ispin]

            if used_all_kpts:
                td = self._tdos[ispin, kpts]
            else:
                # if not all the k-points are used, then probably we should get
                # rid of the k-point weights
                td = self._tdos[ispin, kpts, ...] / \
                    self._kptw[ispin, kpts, np.newaxis, np.newaxis]

            pdos.append(np.sum(pw[..., np.newaxis] * td, axis=(0, 1)))

            # pwht = np.sum(self._aproj[ispin][kpts,:,atoms,spd], axis=(-1, -2))
            # pdos.append(np.sum(pwht[..., np.newaxis] * self._tdos[ispin][kpts,...], axis=(0, 1)))

        # only return one dos if not spin-polarized
        # p = pdos[0] if self._nspin == 1 else pdos
        pdos = np.array(pdos, dtype=float)

        return self._xen, pdos

    def get_pband(self, atoms=':', kpts=':', spd=':',
                  cell=None,
                  nkseg=None):
        '''
        Construct the band structure from PROCAR. In addition, the
        site/k-points/spd-orbital projection of each KS orbital will be
        returned.
        '''

        k, b = self.get_kpath(cell, nkseg)
        e = self.get_band_energies()
        w = self.get_pw(atoms, kpts, spd)

        return k, b, e, w


############################################################
if __name__ == '__main__':

    xx = procar()
    k, b, e, w = xx.get_pband(atoms=[1, 3, 4])