added forces.py

forces.py

@@ -0,0 +1,182 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD.
+# See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+
+import re
+import numpy as np
+
+from nomad.units import ureg
+from nomad.datamodel.data import ArchiveSection
+from nomad.metainfo import Quantity, SubSection, SectionProxy, MEnum
+from nomad.metainfo.metainfo import DirectQuantity, Dimension
+from nomad.datamodel.metainfo.annotations import ELNAnnotation
+
+from .outputs import Outputs, SCFOutputs, WorkflowOutputs, TrajectoryOutputs
+from .atoms_state import AtomsState
+from .physical_property import PhysicalProperty
+
+
+from nomad.datamodel.metainfo.common import (
+    FastAccess,
+    PropertySection,
+    ProvenanceTracker,
+)
+from nomad.metainfo import (
+    Category,
+    HDF5Reference,
+    MCategory,
+    MEnum,
+    MSection,
+    Package,
+    Quantity,
+    Reference,
+    Section,
+    SectionProxy,
+    SubSection,
+)
+
+from .model_system import ModelSystem
+
+
+
+class ForceTotal(PhysicalProperty):
+    """
+    Section containing the total force of a (sub)system.
+    """
+
+    value = Quantity(
+        type=np.float64,
+        unit='newton',
+        description="""
+        The value of the total force.
+        """,
+    )
+
+    def normalize(self, archive, logger) -> None:
+        super().normalize(archive, logger)
+
+
+
+class ForcesEntry(Atomic):
+    """
+    Section describing a contribution to or type of atomic forces.
+    """
+
+    m_def = Section(validate=False)
+
+    value = Quantity(
+        type=np.dtype(np.float64),
+        shape=['n_atoms', 3],
+        unit='newton',
+        description="""
+        Value of the forces acting on the atoms. This is calculated as minus gradient of
+        the corresponding energy type or contribution **including** constraints, if
+        present. The derivatives with respect to displacements of nuclei are evaluated in
+        Cartesian coordinates.  In addition, these are obtained by filtering out the
+        unitary transformations (center-of-mass translations and rigid rotations for
+        non-periodic systems, see value_raw for the unfiltered counterpart).
+        """,
+    )
+
+    value_raw = Quantity(
+        type=np.dtype(np.float64),
+        shape=['n_atoms', 3],
+        unit='newton',
+        description="""
+        Value of the forces acting on the atoms **not including** such as fixed atoms,
+        distances, angles, dihedrals, etc.""",
+    )
+    # ? This is VERY imprecise, is this used regularly?
+
+class Forces(MSection):
+    """
+    Section containing all forces types and contributions.
+    """
+
+    m_def = Section(validate=False)
+
+    total = SubSection(
+        sub_section=ForcesEntry.m_def,
+        description="""
+        Contains the value and information regarding the total forces on the atoms
+        calculated as minus gradient of energy_total.
+        """,
+    )
+    # ! We need to avoid giving the precise method of calculation without also providing context, this is not necessarily true in general!
+
+    free = SubSection(
+        sub_section=ForcesEntry.m_def,
+        description="""
+        Contains the value and information regarding the forces on the atoms
+        corresponding to the minus gradient of energy_free. The (electronic) energy_free
+        contains the information on the change in (fractional) occupation of the
+        electronic eigenstates, which are accounted for in the derivatives, yielding a
+        truly energy-conserved quantity.
+        """,
+    )
+
+    t0 = SubSection(
+        sub_section=ForcesEntry.m_def,
+        description="""
+        Contains the value and information regarding the forces on the atoms
+        corresponding to the minus gradient of energy_T0.
+        """,
+    )
+
+    contributions = SubSection(
+        sub_section=ForcesEntry.m_def,
+        description="""
+        Contains other forces contributions to the total atomic forces not already
+        defined.
+        """,
+        repeats=True,
+    )
+
+    types = SubSection(
+        sub_section=ForcesEntry.m_def,
+        description="""
+        Contains other types of forces not already defined.
+        """,
+        repeats=True,
+    )
+
+
+
+
+
+    forces = SubSection(sub_section=Forces.m_def)
+
+
+