`pw.x`

Index

QuantumEspressoIO.read_atomic_positions!
QuantumEspressoIO.read_atomic_species!
QuantumEspressoIO.read_cell_parameters!
QuantumEspressoIO.read_k_points!
QuantumEspressoIO.read_pw_in
QuantumEspressoIO.read_structures
QuantumEspressoIO.write_atomic_positions
QuantumEspressoIO.write_atomic_species
QuantumEspressoIO.write_cell_parameters
QuantumEspressoIO.write_k_points
QuantumEspressoIO.write_pw_in
QuantumEspressoIO.write_pw_in

Documentation

QuantumEspressoIO.read_atomic_positions! — Method

read_atomic_positions!(lines, n_atoms)

Parse the atomic_positions card of pw.x input.

Arguments

lines::AbstractVector: The lines of the input file.
n_atoms::Integer: The number of atoms in the atomic_positions card.

Returns

A Pair of card name to card content. The card option is stored under the :option key in the card content.

Examples

lines = [
    "ATOMIC_POSITIONS crystal",
    "! a comment line",
    "Si        0.0000000000      0.0000000000      0.0000000000",
    "O         0.5000000000      0.5000000000      0.5000000000",
    "following line",
]
n_atoms = 2
card = read_atomic_positions!(lines, n_atoms)
println(card)
println(lines)
# output
:atomic_positions => OrderedCollections.OrderedDict{Symbol, Any}(:option => "crystal", :atoms => ["Si", "O"], :positions => StaticArraysCore.SVector{3, Float64}[[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]])
["following line"]

source

QuantumEspressoIO.read_atomic_species! — Method

read_atomic_species!(lines, n_species)

Parse the atomic_species card of pw.x input.

Arguments

lines::AbstractVector: The lines of the input file.
n_species::Integer: The number of species in the atomic_species card.

Returns

A Pair of card name to card content. The card option is stored under the :option key in the card content.

Examples

lines = [
    "ATOMIC_SPECIES",
    "! a comment line",
    "Si       28.085500  Si.upf",
    "O        15.999000  O.upf",
    "following line",
];
n_species = 2;
card = read_atomic_species!(lines, n_species)
println(card)
println(lines)
# output
:atomic_species => OrderedCollections.OrderedDict{Symbol, Any}(:option => nothing, :species => ["Si", "O"], :masses => [28.0855, 15.999], :pseudos => ["Si.upf", "O.upf"])
["following line"]

source

QuantumEspressoIO.read_cell_parameters! — Method

read_cell_parameters!(lines)

Parse the cell_parameters card of pw.x input.

Arguments

lines::AbstractVector: The lines of the input file.

Examples

lines = [
    "CELL_PARAMETERS angstrom",
    "! a comment line",
    "1.0 0.0 0.0",
    "0.0 2.0 0.0",
    "0.0 0.0 3.0",
    "following line",
]
card = read_cell_parameters!(lines)
println(card)
println(lines)
# output
:cell_parameters => OrderedCollections.OrderedDict{Symbol, Any}(:option => "angstrom", :cell => StaticArraysCore.SVector{3, Float64}[[1.0, 0.0, 0.0], [0.0, 2.0, 0.0], [0.0, 0.0, 3.0]])
["following line"]

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QuantumEspressoIO.read_k_points! — Method

read_k_points!(lines; name)

Parse the k_points card of pw.x input.

Arguments

lines::AbstractVector: The lines of the input file.

Returns

A Pair of card name to card content. The card option is stored under the :option key in the card content.

Examples

lines = [
    "K_POINTS crystal",
    "! a comment line",
    "2",
    "0.0 0.0 0.0 1.0",
    "0.5 0.5 0.5 1.0",
    "following line",
]
card = read_k_points!(lines)
println(card)
println(lines)
# output
:k_points => OrderedCollections.OrderedDict{Symbol, Any}(:option => "crystal", :kpoints => StaticArraysCore.SVector{3, Float64}[[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], :kweights => [1.0, 1.0])
["following line"]

source

QuantumEspressoIO.read_pw_in — Method

read_pw_in(io)

Read the pw.x input file.

Arguments

io::Union{IO,AbstractString}: The IO stream or filename to read from.

Returns

A dictionary of namelists and cards. The keys are the names of the namelists or cards.

Examples

io = IOBuffer("""
    &control
        calculation = "scf"
    /
    &system
        ibrav = 0
        nat = 2
        ntyp = 2
    /
    ATOMIC_SPECIES
    Si       28.085500  Si.upf
    O        15.999000  O.upf
    ATOMIC_POSITIONS crystal
    Si        0.0000000000      0.0000000000      0.0000000000
    O         0.5000000000      0.5000000000      0.5000000000
    CELL_PARAMETERS angstrom
    1.0 0.0 0.0
    0.0 2.0 0.0
    0.0 0.0 3.0
    K_POINTS crystal
    2
    0.0000000000      0.0000000000      0.0000000000      1.0000000000
    0.5000000000      0.5000000000      0.5000000000      1.0000000000
""")
inputs = read_pw_in(io)
println(inputs)
# output
OrderedCollections.OrderedDict{Symbol, Any}(:control => OrderedCollections.OrderedDict{Symbol, Any}(:calculation => "scf"), :system => OrderedCollections.OrderedDict{Symbol, Any}(:ibrav => 0, :nat => 2, :ntyp => 2), :atomic_species => OrderedCollections.OrderedDict{Symbol, Any}(:option => nothing, :species => ["Si", "O"], :masses => [28.0855, 15.999], :pseudos => ["Si.upf", "O.upf"]), :atomic_positions => OrderedCollections.OrderedDict{Symbol, Any}(:option => "crystal", :atoms => ["Si", "O"], :positions => StaticArraysCore.SVector{3, Float64}[[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]]), :cell_parameters => OrderedCollections.OrderedDict{Symbol, Any}(:option => "angstrom", :cell => StaticArraysCore.SVector{3, Float64}[[1.0, 0.0, 0.0], [0.0, 2.0, 0.0], [0.0, 0.0, 3.0]]), :k_points => OrderedCollections.OrderedDict{Symbol, Any}(:option => "crystal", :kpoints => StaticArraysCore.SVector{3, Float64}[[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], :kweights => [1.0, 1.0]))

source

QuantumEspressoIO.read_structures — Method

Read relaxed structures from stdout file of pw.x.

source

QuantumEspressoIO.write_atomic_positions — Method

write_atomic_positions(io, card)

Write the atomic_positions card of pw.x.

Examples

inputs = Dict(
    :option => "crystal",
    :atoms => ["Si", "O"],
    :positions => [
        [0.0, 0.0, 0.0],
        [0.5, 0.5, 0.5],
    ],
)
write_atomic_positions(stdout, inputs)
# output
ATOMIC_POSITIONS crystal
Si        0.0000000000      0.0000000000      0.0000000000
O         0.5000000000      0.5000000000      0.5000000000

source

QuantumEspressoIO.write_atomic_species — Method

write_atomic_species(io, card)

Write the atomic_species card of pw.x.

Examples

inputs = Dict(
    :species => ["Si", "O"],
    :masses => [28.0855, 15.999],
    :pseudos => ["Si.upf", "O.upf"],
)
write_atomic_species(stdout, inputs)
# output
ATOMIC_SPECIES
Si       28.085500  Si.upf
O        15.999000  O.upf

source

QuantumEspressoIO.write_cell_parameters — Method

write_cell_parameters(io, card)

Write the cell_parameters card of pw.x.

Examples

inputs = Dict(
    :option => "angstrom",
    :cell => [
        [1.0, 0.0, 0.0],
        [0.0, 2.0, 0.0],
        [0.0, 0.0, 3.0],
    ],
)
write_cell_parameters(stdout, inputs)
# output
CELL_PARAMETERS angstrom
    1.0000000000      0.0000000000      0.0000000000
    0.0000000000      2.0000000000      0.0000000000
    0.0000000000      0.0000000000      3.0000000000

source

QuantumEspressoIO.write_k_points — Method

write_k_points(io, card; name)

Write the k_points card of pw.x.

Examples

inputs = Dict(
    :option => "crystal",
    :kpoints => [
        [0.0, 0.0, 0.0],
        [0.5, 0.5, 0.5],
    ],
    :kweights => [1.0, 1.0],
)
write_k_points(stdout, inputs)
# output
K_POINTS crystal
2
    0.0000000000      0.0000000000      0.0000000000      1.0000000000
    0.5000000000      0.5000000000      0.5000000000      1.0000000000

inputs = Dict(
    :option => "automatic",
    :kgrid => [8, 8, 8],
    :kgrid_shift => [0, 1, 1],
)
write_k_points(stdout, inputs)
# output
K_POINTS automatic
8 8 8    0 1 1

source

QuantumEspressoIO.write_pw_in — Method

write_pw_in(filename, inputs)

Write the pw.x input file to a file.

Arguments

filename::AbstractString: The name of the file to write to.
inputs::AbstractDict: See write_pw_in(io::IO, inputs::AbstractDict) for details.

source

QuantumEspressoIO.write_pw_in — Method

write_pw_in(io, inputs)

Write the pw.x input file.

Arguments

io::IO: The IO stream to write to.
inputs::AbstractDict: The input data:
- The keys are the names of the namelists or cards.
- The values are the corresponding data for the namelists or cards.
- The namelists are written first, followed by the cards.

Examples

# Use OrderedDict to preserve the order of the keys
using OrderedCollections

inputs = OrderedDict(
    :control => OrderedDict(
        :calculation => "scf",
        :prefix => "SiO",
        :outdir => "./out",
        :pseudo_dir => "./pseudo",
    ),
    :system => OrderedDict(
        :ibrav => 0,
        :nat => 2,
        :ntyp => 2,
    ),
    :electrons => OrderedDict(
        :conv_thr => 1e-6,
    ),
    :atomic_species => Dict(
        :species => ["Si", "O"],
        :masses => [28.0855, 15.999],
        :pseudos => ["Si.upf", "O.upf"],
    ),
    :atomic_positions => Dict(
        :option => "crystal",
        :atoms => ["Si", "O"],
        :positions => [
            [0.0, 0.0, 0.0],
            [0.5, 0.5, 0.5],
        ],
    ),
    :cell_parameters => Dict(
        :option => "angstrom",
        :cell => [
            [1.0, 0.0, 0.0],
            [0.0, 2.0, 0.0],
            [0.0, 0.0, 3.0],
        ],
    ),
    :k_points => Dict(
        :option => "crystal",
        :kpoints => [
            [0.0, 0.0, 0.0],
            [0.5, 0.5, 0.5],
        ],
        :kweights => [1.0, 1.0],
    ),
)
write_pw_in(stdout, inputs)
# output
&control
  calculation = 'scf'
  prefix = 'SiO'
  outdir = './out'
  pseudo_dir = './pseudo'
/
&system
  ibrav = 0
  nat = 2
  ntyp = 2
/
&electrons
  conv_thr = 1.0e-6
/
ATOMIC_SPECIES
Si       28.085500  Si.upf
O        15.999000  O.upf
ATOMIC_POSITIONS crystal
Si        0.0000000000      0.0000000000      0.0000000000
O         0.5000000000      0.5000000000      0.5000000000
CELL_PARAMETERS angstrom
    1.0000000000      0.0000000000      0.0000000000
    0.0000000000      2.0000000000      0.0000000000
    0.0000000000      0.0000000000      3.0000000000
K_POINTS crystal
2
    0.0000000000      0.0000000000      0.0000000000      1.0000000000
    0.5000000000      0.5000000000      0.5000000000      1.0000000000

source