PhInput

This module manages the input file for ph.x computations of QuantumESPRESSO. The input can be created from scratch or can be initialized from an existing input file.

class mppi.InputFiles.PhInput.PhInput(file=None, tr2_ph=1e-12, trans=True, qplot=True, ldisp=False, prefix='ph', outdir='./')

Bases: dict

Class to generate an manipulate the QuantumESPRESSO ph.x input files. Can be initialized either reading from a file or starting from scratch. Actually the parser of th kpoints has not yet been implented.

Note that the default parameters for the init of the class set the qplot=True and ldisp=False so ph.x performs the calculation on the list of q-points in the input in the form

nqs

xq(1,i) xq(2,i) xq(3,1) nq(1)

…

xq(1,nqs) xq(2,nqs) xq(3,nqs) nq(nqs)

where nqs are the number of points, xq(j,i) is the j-th coordinate of the i-th point, in units of 2pi/a0 (a0 = lattice parameter), and nq(i) is the weigth of the i-th point

cards = ['kpoints']

convert_string()

Convert the input object into a string

get_outdir()

Get the value of outdir.

Returns:

The value of the outdir key of the input dictionary.

If the key is not present return the default value ‘.’

Return type:

string

get_prefix()

Get the value of prefix.

Returns:

The value of the prefix key of the input dictionary. If the key is not present return the default value ‘pwscf’

Return type:

string

namelist = ['inputph']

parseInputFile(file)

Read the arguments and variables from the input file.

Parameters:

file (string) – name of an exsistent input file, used to initialize the dictionary of the object

read_kpoints()

Read the kpoints from theinput file and attribute the associated variables in the dictionary….to be implemented

set_inputph_variables(**kwargs)

Add to the inputph key of the input dictionary the elements kwargs[key] = kwargs[value] for all the elements of the kwargs provided as input.

Parameters:

kwargs – variable(s) added in the form name = value

set_kpoints(klist)

Set the kpoints on which phonons are computed. Actually only the method associated to qplot=True and ldisp=False is implemented.

Parameters:

• klist (list) – list with the coordinates and the weights of the kpoints

• kweigth (list) – array with the weigth of each kpoint. If is None a uniform weight equal to 1 is attributed to each kpoint

set_outdir(outdir)

Set the value of outdir

Parameters:

outdir (string) – value of the outdir

set_prefix(prefix)

Set the value of prefix

Parameters:

prefix (string) – value of the prefix

slicefile(group)

Return a list that contains the variables associated to the group key of the input file

store(group)

Look for the namelist (control, system, electrons,…) in the file and attribute the associated variables in the dictionary

stringify_group(group)

stringify_kpoints(line)

write(file)

Write the QE input on file.

Parameters:

file (string) – name of the file

mppi.InputFiles.PhInput.fortran_bool(boolean)