Chimie Théorique » QMX

"""This module defines an ASE interface to FLAPW code FLEUR.

http://www.flapw.de

"""

import os

try:

    from subprocess import Popen, PIPE

except ImportError:

    from os import popen3

else:

    def popen3(cmd):

        p = Popen(cmd, shell=True, close_fds=True,

                  stdin=PIPE, stdout=PIPE, stderr=PIPE)

        return p.stdin, p.stdout, p.stderr

import re

import numpy as np

from ase.units import Hartree, Bohr

class FLEUR:

    """Class for doing FLEUR calculations.

    In order to use fleur one has to define the following environment

    variables:

    FLEUR_INPGEN path to the input generator (inpgen.x) of fleur

    FLEUR path to the fleur executable. Note that fleur uses different

    executable for real and complex cases (systems with/without inversion

    symmetry), so FLEUR must point to the correct executable.

    It is probable that user needs to tune manually the input file before

    the actual calculation, so in addition to the standard

    get_potential_energy function this class defines the following utility

    functions:

    write_inp

        generate the input file `inp`

    initialize_density

        creates the initial density after possible manual edits of `inp`

    calculate

        convergence the total energy. With fleur, one specifies always

        only the number of SCF-iterations so this function launches

        the executable several times and monitors the convergence.

    relax

        Uses fleur's internal algorithm for structure

        optimization. Requires that the proper optimization parameters

        (atoms to optimize etc.) are specified by hand in `inp`

    """

    def __init__(self, xc='LDA', kpts=None, nbands=None, convergence=None,

                 width=None, kmax=None, mixer=None, maxiter=40,

                 maxrelax=20, workdir=None):

        """Construct FLEUR-calculator object.

        Parameters

        ==========

        xc: str

            Exchange-correlation functional. Must be one of LDA, PBE,

            RPBE.

        kpts: list of three int

            Monkhost-Pack sampling.

        nbands: int

            Number of bands. (not used at the moment)

        convergence: dictionary

            Convergence parameters (currently only energy in eV)

            {'energy' : float}

        width: float

            Fermi-distribution width in eV.

        kmax: float

            Plane wave cutoff in a.u.

        mixer: dictionary

            Mixing parameters imix, alpha, spinf

            {'imix' : int, 'alpha' : float, 'spinf' : float}

        maxiter: int

            Maximum number of SCF iterations

        maxrelax: int

            Maximum number of relaxation steps

        workdir: str

            Working directory for the calculation

        """

        self.xc = xc

        self.kpts = kpts

        self.nbands = nbands

        self.width = width

        self.kmax = kmax

        self.maxiter = maxiter

        self.maxrelax = maxrelax

        self.mixer = mixer

        if convergence:

            self.convergence = convergence

            self.convergence['energy'] /= Hartree

        else:

            self.convergence = {'energy' : 0.0001}

        self.start_dir = None

        self.workdir = workdir

        if self.workdir:

            self.start_dir = os.getcwd()

            if not os.path.isdir(workdir):

                os.mkdir(workdir)

        else:

            self.workdir = '.'

            self.start_dir = '.'

        self.converged = False

    def update(self, atoms):

        """Update a FLEUR calculation."""

        if (not self.converged or

            len(self.numbers) != len(atoms) or

            (self.numbers != atoms.get_atomic_numbers()).any()):

            self.initialize(atoms)

            self.calculate(atoms)

        elif ((self.positions != atoms.get_positions()).any() or

              (self.pbc != atoms.get_pbc()).any() or

              (self.cell != atoms.get_cell()).any()):

            self.converged = False

            self.initialize(atoms)

            self.calculate(atoms)

    def initialize(self, atoms):

        """Create an input file inp and generate starting density."""

        self.converged = False

        self.initialize_inp(atoms)

        self.initialize_density()

    def initialize_inp(self, atoms):

        """Create a inp file"""

        os.chdir(self.workdir)

        self.numbers = atoms.get_atomic_numbers().copy()

        self.positions = atoms.get_positions().copy()

        self.cell = atoms.get_cell().copy()

        self.pbc = atoms.get_pbc().copy()

        # create the input

        self.write_inp(atoms)

        os.chdir(self.start_dir)

    def initialize_density(self):

        """Creates a new starting density."""

        os.chdir(self.workdir)

        # remove possible conflicting files

        files2remove = ['cdn1', 'fl7para', 'stars', 'wkf2',

                        'kpts', 'broyd', 'broyd.7', 'tmat', 'tmas']

        for f in files2remove:

            if os.path.isfile(f):

                os.remove(f)

        # generate the starting density

        os.system("sed -i -e 's/strho=./strho=T/' inp")

        try:

            fleur_exe = os.environ['FLEUR']

        except KeyError:

            raise RuntimeError('Please set FLEUR')

        cmd = popen3(fleur_exe)[2]

        stat = cmd.read()

        if '!' in stat:

            raise RuntimeError('FLEUR exited with a code %s' % stat)

        os.system("sed -i -e 's/strho=./strho=F/' inp")

        os.chdir(self.start_dir)

    def get_potential_energy(self, atoms, force_consistent=False):

        self.update(atoms)

        if force_consistent:

            return self.efree * Hartree

        else:

            # Energy extrapolated to zero Kelvin:

            return  (self.etotal + self.efree) / 2 * Hartree

    def get_forces(self, atoms):

        self.update(atoms)

        # electronic structure is converged, so let's calculate forces:

        # TODO

        return np.array((0.0, 0.0, 0.0))

    def get_stress(self, atoms):

        raise NotImplementedError

    def get_dipole_moment(self, atoms):

        """Returns total dipole moment of the system."""

        raise NotImplementedError

    def calculate(self, atoms):

        """Converge a FLEUR calculation to self-consistency.

           Input files should be generated before calling this function

           FLEUR performs always fixed number of SCF steps. This function

           reduces the number of iterations gradually, however, a minimum

           of five SCF steps is always performed.

        """

        os.chdir(self.workdir)

        try:

            fleur_exe = os.environ['FLEUR']

        except KeyError:

            raise RuntimeError('Please set FLEUR')

        self.niter = 0

        out = ''

        err = ''

        while not self.converged:

            if self.niter > self.maxiter:

                raise RuntimeError('FLEUR failed to convergence in %d iterations' % self.maxiter)

            p = Popen(fleur_exe, shell=True, stdin=PIPE, stdout=PIPE,

                      stderr=PIPE)

            stat = p.wait()

            out = p.stdout.read()

            err = p.stderr.read()

            print err.strip()

            if stat != 0:

                raise RuntimeError('FLEUR exited with a code %d' % stat)

            # catenate new output with the old one

            os.system('cat out >> out.old')

            self.read()

            self.check_convergence()

        os.rename('out.old', 'out')

        # After convergence clean up broyd* files

        os.system('rm -f broyd*')

        os.chdir(self.start_dir)

        return out, err

    def relax(self, atoms):

        """Currently, user has to manually define relaxation parameters

           (atoms to relax, relaxation directions, etc.) in inp file

           before calling this function."""

        nrelax = 0

        relaxed = False

        while not relaxed:

            # Calculate electronic structure

            self.calculate(atoms)

            # Calculate the Pulay forces

            os.system("sed -i -e 's/l_f=./l_f=T/' inp")

            while True:

                self.converged = False

                out, err = self.calculate(atoms)

                if 'GEO new' in err:

                    os.chdir(self.workdir)

                    os.rename('inp_new', 'inp')

                    os.chdir(self.start_dir)

                    break

            if 'GEO: Des woas' in err:

                relaxed = True

                break

            nrelax += 1

            # save the out and cdn1 files

            os.system('cp out out_%d' % nrelax)

            os.system('cp cdn1 cdn1_%d' % nrelax)

            if nrelax > self.maxrelax:

                raise RuntimeError('Failed to relax in %d iterations' % self.maxrelax)

            self.converged = False

    def write_inp(self, atoms):

        """Write the `inp` input file of FLEUR.

        First, the information from Atoms is written to the simple input

        file and the actual input file `inp` is then generated with the

        FLEUR input generator. The location of input generator is specified

        in the environment variable FLEUR_INPGEN.

        Finally, the `inp` file is modified according to the arguments of

        the FLEUR calculator object.

        """

        fh = open('inp_simple', 'w')

        fh.write('FLEUR input generated with ASE\n')

        fh.write('\n')

        if atoms.pbc[2]:

            film = 'f'

        else:

            film = 't'

        fh.write('&input film=%s /' % film)

        fh.write('\n')

        for vec in atoms.get_cell():

            fh.write(' ')

            for el in vec:

                fh.write(' %21.16f' % (el/Bohr))

            fh.write('\n')

        fh.write(' %21.16f\n' % 1.0)

        fh.write(' %21.16f %21.16f %21.16f\n' % (1.0, 1.0, 1.0))

        fh.write('\n')

        natoms = len(atoms)

        fh.write(' %6d\n' % natoms)

        positions = atoms.get_scaled_positions()

        if not atoms.pbc[2]:

            # in film calculations z position has to be in absolute

            # coordinates and symmetrical

            cart_pos = atoms.get_positions()

            cart_pos[:, 2] -= atoms.get_cell()[2, 2]/2.0

            positions[:, 2] = cart_pos[:, 2] / Bohr

        atomic_numbers = atoms.get_atomic_numbers()

        for Z, pos in zip(atomic_numbers, positions):

            fh.write('%3d' % Z)

            for el in pos:

                fh.write(' %21.16f' % el)

            fh.write('\n')

        fh.close()

        try:

            inpgen = os.environ['FLEUR_INPGEN']

        except KeyError:

            raise RuntimeError('Please set FLEUR_INPGEN')

        # rename the previous inp if it exists

        if os.path.isfile('inp'):

            os.rename('inp', 'inp.bak')

        os.system('%s < inp_simple' % inpgen)

        # read the whole inp-file for possible modifications

        fh = open('inp', 'r')

        lines = fh.readlines()

        fh.close()

        for ln, line in enumerate(lines):

            # XC potential

            if line.startswith('pbe'):

                if self.xc == 'PBE':

                    pass

                elif self.xc == 'RPBE':

                    lines[ln] = 'rpbe   non-relativi\n'

                elif self.xc == 'LDA':

                    lines[ln] = 'mjw    non-relativic\n'

                    del lines[ln+1]

                else:

                    raise RuntimeError('XC-functional %s is not supported' % self.xc)

            # kmax

            if self.kmax and line.startswith('Window'):

                line = '%10.5f\n' % self.kmax

                lines[ln+2] = line

            # Fermi width

            if self.width and line.startswith('gauss'):

                line = 'gauss=F   %7.5ftria=F\n' % (self.width / Hartree)

                lines[ln] = line

            # kpts

            if self.kpts and line.startswith('nkpt'):

                line = 'nkpt=      nx=%2d,ny=%2d,nz=%2d\n' % (self.kpts[0],

                                                              self.kpts[1],

                                                              self.kpts[2])

                lines[ln] = line

            # Mixing

            if self.mixer and line.startswith('itmax'):

                imix = self.mixer['imix']

                alpha = self.mixer['alpha']

                spinf = self.mixer['spinf']

                line_end = 'imix=%2d,alpha=%6.2f,spinf=%6.2f\n' % (imix,

                                                                   alpha,

                                                                   spinf)

                line = line[:21] + line_end

                lines[ln] = line

        # write everything back to inp

        fh = open('inp', 'w')

        for line in lines:

            fh.write(line)

        fh.close()

    def read(self):

        """Read results from FLEUR's text-output file `out`."""

        lines = open('out', 'r').readlines()

        # total energies

        self.total_energies = []

        pat = re.compile('(.*total energy=)(\s)*([-0-9.]*)')

        for line in lines:

            m = pat.match(line)

            if m:

                self.total_energies.append(float(m.group(3)))

        self.etotal = self.total_energies[-1]

        # free_energies

        self.free_energies = []

        pat = re.compile('(.*free energy=)(\s)*([-0-9.]*)')

        for line in lines:

            m = pat.match(line)

            if m:

                self.free_energies.append(float(m.group(3)))

        self.efree = self.free_energies[-1]

        # TODO forces, charge density difference...

    def check_convergence(self):

        """Check the convergence of calculation"""

        energy_error = np.ptp(self.total_energies[-3:])

        self.converged = energy_error < self.convergence['energy']

        # TODO check charge convergence

        # reduce the itmax in inp

        lines = open('inp', 'r').readlines()

        pat = re.compile('(itmax=)([ 0-9]*)')

        fh = open('inp', 'w')

        for line in lines:

            m = pat.match(line)

            if m:

                itmax = int(m.group(2))

                self.niter += itmax

                itmax_new = itmax / 2

                itmax = max(5, itmax_new)

                line = 'itmax=%2d' % itmax + line[8:]

            fh.write(line)

        fh.close()