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(**data)
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.v2.computer Module

Classes

ManyBodyComputer

Class Inheritance Diagram

digraph inheritance81da4264ff { 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",tooltip="!!! abstract \"Usage Documentation\""]; "ManyBodyComputer" [URL="api/qcmanybody.v2.computer.ManyBodyComputer.html#qcmanybody.v2.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/next/api/qcelemental.models.v2.ProtoModel.html#qcelemental.models.v2.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)"]; }

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.v2 Package

Classes

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.
ManyBodyProperties
ManyBodyProtocols	Protocols regarding the manipulation of a ManyBody output data.
ManyBodyResult
ManyBodySpecification	Combining the what (ManyBodyKeywords) with the how (AtomicSpecification).

Class Inheritance Diagram

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