QCManyBody API

qcmanybody Package

Functions

`delabeler`(item)	Back-form from label into tuple.
`labeler`(mc_level_lbl, frag, bas, *[, opaque])	Form label from model chemistry id and fragment and basis indices.
`resize_gradient`(grad, bas, ...[, reverse])	Pads or extracts a gradient array between subsystem and full supersystem sizes.
`resize_hessian`(hess, bas, ...[, reverse])	Pads or extracts a Hessian array between subsystem and full supersystem sizes.

Classes

`BsseEnum`(value)	Available basis-set superposition error (BSSE) treatments.
`ManyBodyCalculator`(molecule, bsse_type, ...)
`ManyBodyComputer`
`ManyBodyCore`(molecule, bsse_type, levels, *, ...)

qcmanybody.core Module

Classes

`ManyBodyCalculator`(molecule, bsse_type, ...)
`ManyBodyCore`(molecule, bsse_type, levels, *, ...)

Class Inheritance Diagram

digraph inheritancebec9d9bc05 { bgcolor=transparent; rankdir=LR; size="8.0, 12.0"; "ManyBodyCalculator" [URL="api/qcmanybody.ManyBodyCalculator.html#qcmanybody.ManyBodyCalculator",fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",target="_top"]; "ManyBodyCore" -> "ManyBodyCalculator" [arrowsize=0.5,style="setlinewidth(0.5)"]; "ManyBodyCore" [URL="api/qcmanybody.ManyBodyCore.html#qcmanybody.ManyBodyCore",fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",target="_top"]; }

qcmanybody.computer Module

Classes

ManyBodyComputer

Class Inheritance Diagram

digraph inheritanced662dbf37e { bgcolor=transparent; rankdir=LR; size="8.0, 12.0"; "BaseComputerQCNG" [fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",tooltip="Base class for \"computers\" that plan, run, and process QC tasks."]; "ProtoModel" -> "BaseComputerQCNG" [arrowsize=0.5,style="setlinewidth(0.5)"]; "BaseModel" [fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled"]; "Representation" -> "BaseModel" [arrowsize=0.5,style="setlinewidth(0.5)"]; "ManyBodyComputer" [URL="api/qcmanybody.computer.ManyBodyComputer.html#qcmanybody.computer.ManyBodyComputer",fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",target="_top"]; "BaseComputerQCNG" -> "ManyBodyComputer" [arrowsize=0.5,style="setlinewidth(0.5)"]; "ProtoModel" [URL="https://molssi.github.io/QCElemental/dev/api/qcelemental.models.ProtoModel.html#qcelemental.models.ProtoModel",fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",target="_top",tooltip="QCSchema extension of pydantic.BaseModel."]; "BaseModel" -> "ProtoModel" [arrowsize=0.5,style="setlinewidth(0.5)"]; "Representation" [fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",tooltip="Mixin to provide __str__, __repr__, and __pretty__ methods. See #884 for more details."]; }

qcmanybody.builder Module

Functions

build_nbody_compute_list(bsse_type, ...[, ...])

Generates lists of N-Body computations needed for requested BSSE treatments.

qcmanybody.utils Module

Functions

`delabeler`(item)	Back-form from label into tuple.
`labeler`(mc_level_lbl, frag, bas, *[, opaque])	Form label from model chemistry id and fragment and basis indices.
`modelchem_labels`(nb_per_mc[, presorted])	Form ordinal and letter labels for model chemistries.
`provenance_stamp`(routine)	Return dictionary satisfying QCSchema, https://github.com/MolSSI/QCSchema/blob/master/qcschema/dev/definitions.py#L23-L41 with QCManyBody's credentials for creator and version. The generating routine's name is passed in through routine. ::.
`resize_gradient`(grad, bas, ...[, reverse])	Pads or extracts a gradient array between subsystem and full supersystem sizes.
`resize_hessian`(hess, bas, ...[, reverse])	Pads or extracts a Hessian array between subsystem and full supersystem sizes.
`translate_qcvariables`(varsmap)	Translate between ManyBody results in Psi4/QCDB terminology (qcvars) and QCSchema terminology (skprops).

qcmanybody.models Package

Classes

`AtomicSpecification`	Specification for a single point QC calculation
`BsseEnum`(value)	Available basis-set superposition error (BSSE) treatments.
`ManyBodyInput`	Combining the what and how (ManyBodySpecification) with the who (Molecule).
`ManyBodyKeywords`	The many-body-specific keywords for user control.
`ManyBodyProtocols`	Protocols regarding the manipulation of a ManyBody output data.
`ManyBodyResult`
`ManyBodyResultProperties`
`ManyBodySpecification`	Combining the what (ManyBodyKeywords) with the how (AtomicSpecification).

Class Inheritance Diagram

digraph inheritancef34c3cad31 { bgcolor=transparent; rankdir=LR; size="8.0, 12.0"; "AtomicSpecification" [URL="api/qcmanybody.models.AtomicSpecification.html#qcmanybody.models.AtomicSpecification",fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",target="_top",tooltip="Specification for a single point QC calculation"]; "ProtoModel" -> "AtomicSpecification" [arrowsize=0.5,style="setlinewidth(0.5)"]; "BaseModel" [fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled"]; "Representation" -> "BaseModel" [arrowsize=0.5,style="setlinewidth(0.5)"]; "BsseEnum" [URL="api/qcmanybody.BsseEnum.html#qcmanybody.BsseEnum",fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",target="_top",tooltip="Available basis-set superposition error (BSSE) treatments."]; "Enum" -> "BsseEnum" [arrowsize=0.5,style="setlinewidth(0.5)"]; "Enum" [URL="https://docs.python.org/3.10/library/enum.html#enum.Enum",fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",target="_top",tooltip="Generic enumeration."]; "ManyBodyInput" [URL="api/qcmanybody.models.ManyBodyInput.html#qcmanybody.models.ManyBodyInput",fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",target="_top",tooltip="Combining the what and how (ManyBodySpecification) with the who (Molecule)."]; "ProtoModel" -> "ManyBodyInput" [arrowsize=0.5,style="setlinewidth(0.5)"]; "ManyBodyKeywords" [URL="api/qcmanybody.models.ManyBodyKeywords.html#qcmanybody.models.ManyBodyKeywords",fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",target="_top",tooltip="The many-body-specific keywords for user control."]; "ProtoModel" -> "ManyBodyKeywords" [arrowsize=0.5,style="setlinewidth(0.5)"]; "ManyBodyProtocols" [URL="api/qcmanybody.models.ManyBodyProtocols.html#qcmanybody.models.ManyBodyProtocols",fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",target="_top",tooltip="Protocols regarding the manipulation of a ManyBody output data."]; "ProtoModel" -> "ManyBodyProtocols" [arrowsize=0.5,style="setlinewidth(0.5)"]; "ManyBodyResult" [URL="api/qcmanybody.models.ManyBodyResult.html#qcmanybody.models.ManyBodyResult",fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",target="_top"]; "SuccessfulResultBase" -> "ManyBodyResult" [arrowsize=0.5,style="setlinewidth(0.5)"]; "ManyBodySpecification" [URL="api/qcmanybody.models.ManyBodySpecification.html#qcmanybody.models.ManyBodySpecification",fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",target="_top",tooltip="Combining the what (ManyBodyKeywords) with the how (AtomicSpecification)."]; "ProtoModel" -> "ManyBodySpecification" [arrowsize=0.5,style="setlinewidth(0.5)"]; "ProtoModel" [URL="https://molssi.github.io/QCElemental/dev/api/qcelemental.models.ProtoModel.html#qcelemental.models.ProtoModel",fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",target="_top",tooltip="QCSchema extension of pydantic.BaseModel."]; "BaseModel" -> "ProtoModel" [arrowsize=0.5,style="setlinewidth(0.5)"]; "Representation" [fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",tooltip="Mixin to provide __str__, __repr__, and __pretty__ methods. See #884 for more details."]; "ResultBase" [fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",tooltip="Base class for all result classes"]; "ProtoModel" -> "ResultBase" [arrowsize=0.5,style="setlinewidth(0.5)"]; "SuccessfulResultBase" [fillcolor=white,fontname="Vera Sans, DejaVu Sans, Liberation Sans, Arial, Helvetica, sans",fontsize=10,height=0.25,shape=box,style="setlinewidth(0.5),filled",tooltip="Base object for any successful result"]; "ResultBase" -> "SuccessfulResultBase" [arrowsize=0.5,style="setlinewidth(0.5)"]; }