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Merge pull request mala-project#546 from RandomDefaultUser/more_qe_re…
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…adout

Adding additional QE.out parsing
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@RandomDefaultUser
RandomDefaultUser authored Oct 24, 2024
2 parents 47ab001 + e5a51fa commit 217e785
Showing 1 changed file with 213 additions and 1 deletion.
214 changes: 213 additions & 1 deletion mala/targets/target.py
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,7 @@
from scipy.integrate import simpson

from mala.common.parameters import Parameters, ParametersTargets
from mala.common.parallelizer import printout, parallel_warn
from mala.common.parallelizer import printout, parallel_warn, get_rank
from mala.targets.calculation_helpers import fermi_function
from mala.common.physical_data import PhysicalData
from mala.descriptors.atomic_density import AtomicDensity
Expand Down Expand Up @@ -119,6 +119,13 @@ def __init__(self, params):
self.band_energy_dft_calculation = None
self.total_energy_dft_calculation = None
self.entropy_contribution_dft_calculation = None
self.total_energy_contributions_dft_calculation = {
"one_electron_contribution": None,
"hartree_contribution": None,
"xc_contribution": None,
"ewald_contribution": None,
}
self.atomic_forces_dft = None
self.atoms = None
self.electrons_per_atom = None
self.qe_input_data = {
Expand Down Expand Up @@ -319,6 +326,13 @@ def read_additional_calculation_data(self, data, data_type=None):
self.band_energy_dft_calculation = None
self.total_energy_dft_calculation = None
self.entropy_contribution_dft_calculation = None
self.total_energy_contributions_dft_calculation = {
"one_electron_contribution": None,
"hartree_contribution": None,
"xc_contribution": None,
"ewald_contribution": None,
}
self.atomic_forces_dft = None
self.grid_dimensions = [0, 0, 0]
self.atoms = None

Expand All @@ -328,12 +342,26 @@ def read_additional_calculation_data(self, data, data_type=None):
self.fermi_energy_dft = (
self.atoms.get_calculator().get_fermi_level()
)
# The forces may not have been computed. If they are indeed
# not computed, ASE will by default throw an PropertyNotImplementedError
# error
try:
self.atomic_forces_dft = self.atoms.get_forces()
except ase.calculators.calculator.PropertyNotImplementedError:
pass

# Parse the file for energy values.
total_energy = None
past_calculation_part = False
bands_included = True

# individual energy contributions.
entropy_contribution = None
one_electron_contribution = None
hartree_contribution = None
xc_contribution = None
ewald_contribution = None

with open(data) as out:
pseudolinefound = False
lastpseudo = None
Expand Down Expand Up @@ -390,6 +418,32 @@ def read_additional_calculation_data(self, data, data_type=None):
entropy_contribution = float(
(line.split("=")[1]).split("Ry")[0]
)
if (
"one-electron contribution" in line
and past_calculation_part
):
if one_electron_contribution is None:
one_electron_contribution = float(
(line.split("=")[1]).split("Ry")[0]
)
if (
"hartree contribution" in line
and past_calculation_part
):
if hartree_contribution is None:
hartree_contribution = float(
(line.split("=")[1]).split("Ry")[0]
)
if "xc contribution" in line and past_calculation_part:
if xc_contribution is None:
xc_contribution = float(
(line.split("=")[1]).split("Ry")[0]
)
if "ewald contribution" in line and past_calculation_part:
if ewald_contribution is None:
ewald_contribution = float(
(line.split("=")[1]).split("Ry")[0]
)
if "set verbosity='high' to print them." in line:
bands_included = False

Expand All @@ -413,6 +467,25 @@ def read_additional_calculation_data(self, data, data_type=None):
self.entropy_contribution_dft_calculation = (
entropy_contribution * Rydberg
)
if one_electron_contribution is not None:
self.total_energy_contributions_dft_calculation[
"one_electron_contribution"
] = (one_electron_contribution * Rydberg)

if hartree_contribution is not None:
self.total_energy_contributions_dft_calculation[
"hartree_contribution"
] = (hartree_contribution * Rydberg)

if xc_contribution is not None:
self.total_energy_contributions_dft_calculation[
"xc_contribution"
] = (xc_contribution * Rydberg)

if ewald_contribution is not None:
self.total_energy_contributions_dft_calculation[
"ewald_contribution"
] = (ewald_contribution * Rydberg)

# Calculate band energy, if the necessary data is included in
# the output file.
Expand Down Expand Up @@ -446,6 +519,13 @@ def read_additional_calculation_data(self, data, data_type=None):
self.band_energy_dft_calculation = None
self.total_energy_dft_calculation = None
self.entropy_contribution_dft_calculation = None
self.total_energy_contributions_dft_calculation = {
"one_electron_contribution": None,
"hartree_contribution": None,
"xc_contribution": None,
"ewald_contribution": None,
}
self.atomic_forces_dft = None
self.grid_dimensions = [0, 0, 0]
self.atoms: ase.Atoms = data[0]

Expand Down Expand Up @@ -490,6 +570,13 @@ def read_additional_calculation_data(self, data, data_type=None):
self.voxel = None
self.band_energy_dft_calculation = None
self.total_energy_dft_calculation = None
self.total_energy_contributions_dft_calculation = {
"one_electron_contribution": None,
"hartree_contribution": None,
"xc_contribution": None,
"ewald_contribution": None,
}
self.atomic_forces_dft = None
self.entropy_contribution_dft_calculation = None
self.grid_dimensions = [0, 0, 0]
self.atoms = None
Expand All @@ -505,6 +592,24 @@ def read_additional_calculation_data(self, data, data_type=None):
self.qe_input_data["degauss"] = json_dict["degauss"]
self.qe_pseudopotentials = json_dict["pseudopotentials"]

energy_contribution_ids = [
"one_electron_contribution",
"hartree_contribution",
"xc_contribution",
"ewald_contribution",
]
for key in energy_contribution_ids:
if key in json_dict:
self.total_energy_contributions_dft_calculation[key] = (
json_dict[key]
)

# Not always read from DFT files.
if "atomic_forces_dft" in json_dict:
self.atomic_forces_dft = np.array(
json_dict["atomic_forces_dft"]
)

else:
raise Exception("Unsupported auxiliary file type.")

Expand Down Expand Up @@ -539,6 +644,18 @@ def write_additional_calculation_data(self, filepath, return_string=False):
"degauss": self.qe_input_data["degauss"],
"pseudopotentials": self.qe_pseudopotentials,
"entropy_contribution_dft_calculation": self.entropy_contribution_dft_calculation,
"one_electron_contribution": self.total_energy_contributions_dft_calculation[
"one_electron_contribution"
],
"hartree_contribution": self.total_energy_contributions_dft_calculation[
"hartree_contribution"
],
"xc_contribution": self.total_energy_contributions_dft_calculation[
"xc_contribution"
],
"ewald_contribution": self.total_energy_contributions_dft_calculation[
"ewald_contribution"
],
}
if self.voxel is not None:
additional_calculation_data["voxel"] = self.voxel.todict()
Expand All @@ -560,6 +677,11 @@ def write_additional_calculation_data(self, filepath, return_string=False):
additional_calculation_data["atoms"]["pbc"] = (
additional_calculation_data["atoms"]["pbc"].tolist()
)
if self.atomic_forces_dft is not None:
additional_calculation_data["atomic_forces_dft"] = (
self.atomic_forces_dft.tolist()
)

if return_string is False:
with open(filepath, "w", encoding="utf-8") as f:
json.dump(
Expand Down Expand Up @@ -1306,6 +1428,8 @@ def _process_additional_metadata(self, additional_metadata):
)

def _set_openpmd_attribtues(self, iteration, mesh):
import openpmd_api as io

super(Target, self)._set_openpmd_attribtues(iteration, mesh)

# If no atoms have been read, neither have any of the other
Expand All @@ -1321,6 +1445,7 @@ def _set_openpmd_attribtues(self, iteration, mesh):
and key is not None
and key != "pseudopotentials"
and additional_calculation_data[key] is not None
and key != "atomic_forces_dft"
):
iteration.set_attribute(key, additional_calculation_data[key])
if key == "pseudopotentials":
Expand All @@ -1334,6 +1459,42 @@ def _set_openpmd_attribtues(self, iteration, mesh):
],
)

# If the data contains atomic forces from a DFT calculation, we need
# to process it in much the same fashion as the atoms.
if "atomic_forces_dft" in additional_calculation_data:
atomic_forces = additional_calculation_data["atomic_forces_dft"]
if atomic_forces is not None:
# This data is equivalent across the ranks, so just write it once
atomic_forces_dft_openpmd = iteration.particles[
"atomic_forces_dft"
]
forces = io.Dataset(
# Need bugfix https://github.com/openPMD/openPMD-api/pull/1357
(
np.array(atomic_forces[0]).dtype
if io.__version__ >= "0.15.0"
else io.Datatype.DOUBLE
),
np.array(atomic_forces[0]).shape,
)
for atom in range(0, np.shape(atomic_forces)[0]):
atomic_forces_dft_openpmd["force_compopnents"][
str(atom)
].reset_dataset(forces)

individual_force = atomic_forces_dft_openpmd[
"force_compopnents"
][str(atom)]
if get_rank() == 0:
individual_force.store_chunk(
np.array(atomic_forces)[atom]
)

# Positions are stored in Angstrom.
atomic_forces_dft_openpmd["force_compopnents"][
str(atom)
].unit_SI = 1.0e-10

def _process_openpmd_attributes(self, series, iteration, mesh):
super(Target, self)._process_openpmd_attributes(
series, iteration, mesh
Expand Down Expand Up @@ -1374,6 +1535,20 @@ def _process_openpmd_attributes(self, series, iteration, mesh):
"periodic_boundary_conditions_z"
)

# Forces may not necessarily have been read (and therefore written)

try:
atomic_forces_dft = iteration.particles["atomic_forces_dft"]
nr_atoms = len(atomic_forces_dft["force_compopnents"])
self.atomic_forces_dft = np.zeros((nr_atoms, 3))
for i in range(0, nr_atoms):
atomic_forces_dft["force_compopnents"][str(i)].load_chunk(
self.atomic_forces_dft[i, :]
)
series.flush()
except IndexError:
pass

# Process all the regular meta info.
self.fermi_energy_dft = self._get_attribute_if_attribute_exists(
iteration, "fermi_energy_dft", default_value=self.fermi_energy_dft
Expand Down Expand Up @@ -1447,6 +1622,43 @@ def _process_openpmd_attributes(self, series, iteration, mesh):
iteration.get_attribute(attribute)
)

self.total_energy_contributions_dft_calculation[
"one_electron_contribution"
] = self._get_attribute_if_attribute_exists(
iteration,
"one_electron_contribution",
default_value=self.total_energy_contributions_dft_calculation[
"one_electron_contribution"
],
)
self.total_energy_contributions_dft_calculation[
"hartree_contribution"
] = self._get_attribute_if_attribute_exists(
iteration,
"hartree_contribution",
default_value=self.total_energy_contributions_dft_calculation[
"hartree_contribution"
],
)
self.total_energy_contributions_dft_calculation["xc_contribution"] = (
self._get_attribute_if_attribute_exists(
iteration,
"xc_contribution",
default_value=self.total_energy_contributions_dft_calculation[
"xc_contribution"
],
)
)
self.total_energy_contributions_dft_calculation[
"ewald_contribution"
] = self._get_attribute_if_attribute_exists(
iteration,
"ewald_contribution",
default_value=self.total_energy_contributions_dft_calculation[
"ewald_contribution"
],
)

def _set_geometry_info(self, mesh):
# Geometry: Save the cell parameters and angles of the grid.
if self.atoms is not None:
Expand Down

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