Index

A

abbr() (qcmanybody.BsseEnum method) (qcmanybody.models.v2.BsseEnum method)

analyze() (qcmanybody.core.ManyBodyCore method) (qcmanybody.ManyBodyCore method)

B

bsse_type (qcmanybody.models.v2.ManyBodyKeywords attribute) (qcmanybody.v2.computer.ManyBodyComputer attribute)

BsseEnum (class in qcmanybody) build_nbody_compute_list() (in module qcmanybody.builder)

C

calcinfo_natom (qcmanybody.models.v2.ManyBodyProperties attribute) calcinfo_nfr (qcmanybody.models.v2.ManyBodyProperties attribute) calcinfo_nmbe (qcmanybody.models.v2.ManyBodyProperties attribute) calcinfo_nmc (qcmanybody.models.v2.ManyBodyProperties attribute) cluster_properties (qcmanybody.models.v2.ManyBodyResult attribute) cluster_results (qcmanybody.models.v2.ManyBodyProtocols attribute) (qcmanybody.models.v2.ManyBodyResult attribute) compute() (qcmanybody.ManyBodyComputer method) (qcmanybody.v2.computer.ManyBodyComputer method) compute_map (qcmanybody.core.ManyBodyCore attribute) (qcmanybody.ManyBodyCore attribute) convert_v() (qcmanybody.models.v2.ManyBodyInput method) (qcmanybody.models.v2.ManyBodyProtocols method) (qcmanybody.models.v2.ManyBodyResult method) (qcmanybody.models.v2.ManyBodySpecification method) cp (qcmanybody.BsseEnum attribute) (qcmanybody.models.v2.BsseEnum attribute) cp_corrected_2_body_contribution_to_energy (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_2_body_contribution_to_gradient (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_2_body_contribution_to_hessian (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_3_body_contribution_to_energy (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_3_body_contribution_to_gradient (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_3_body_contribution_to_hessian (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_4_body_contribution_to_energy (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_4_body_contribution_to_gradient (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_4_body_contribution_to_hessian (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_interaction_energy (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_interaction_energy_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute)

cp_corrected_interaction_energy_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_interaction_energy_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_interaction_energy_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_interaction_gradient (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_interaction_gradient_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_interaction_gradient_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_interaction_gradient_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_interaction_gradient_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_interaction_hessian (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_interaction_hessian_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_interaction_hessian_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_interaction_hessian_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_interaction_hessian_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_total_energy (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_total_energy_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_total_energy_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_total_energy_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_total_energy_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_total_gradient (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_total_gradient_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_total_gradient_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_total_gradient_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_total_gradient_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_total_hessian (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_total_hessian_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_total_hessian_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_total_hessian_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute) cp_corrected_total_hessian_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute)

D

delabeler() (in module qcmanybody) (in module qcmanybody.utils)

driver (qcmanybody.models.v2.ManyBodySpecification attribute) (qcmanybody.v2.computer.ManyBodyComputer attribute)

E

embedding_charges (qcmanybody.models.v2.ManyBodyKeywords attribute) (qcmanybody.v2.computer.ManyBodyComputer attribute)

extras (qcmanybody.models.v2.ManyBodyResult attribute) (qcmanybody.models.v2.ManyBodySpecification attribute)

F

formal() (qcmanybody.BsseEnum method) (qcmanybody.models.v2.BsseEnum method) format_calc_plan() (qcmanybody.core.ManyBodyCore method) (qcmanybody.ManyBodyCore method)

from_manybodyinput() (qcmanybody.ManyBodyComputer class method) (qcmanybody.v2.computer.ManyBodyComputer class method)

G

get_results() (qcmanybody.ManyBodyComputer method) (qcmanybody.v2.computer.ManyBodyComputer method)

H

has_supersystem (qcmanybody.core.ManyBodyCore attribute) (qcmanybody.ManyBodyCore attribute)

I

id (qcmanybody.models.v2.ManyBodyInput attribute) (qcmanybody.models.v2.ManyBodyResult attribute) input_data (qcmanybody.models.v2.ManyBodyResult attribute) (qcmanybody.v2.computer.ManyBodyComputer attribute)

iterate_molecules() (qcmanybody.core.ManyBodyCore method) (qcmanybody.ManyBodyCore method)

K

keywords (qcmanybody.models.v2.ManyBodySpecification attribute)

L

labeler() (in module qcmanybody) (in module qcmanybody.utils)

levels (qcmanybody.models.v2.ManyBodyKeywords attribute) (qcmanybody.v2.computer.ManyBodyComputer attribute)

M

ManyBodyCalculator (class in qcmanybody) ManyBodyComputer (class in qcmanybody) ManyBodyCore (class in qcmanybody) max_nbody (qcmanybody.models.v2.ManyBodyKeywords attribute) (qcmanybody.v2.computer.ManyBodyComputer attribute) mbe (qcmanybody.BsseEnum attribute) (qcmanybody.models.v2.BsseEnum attribute) modelchem_labels() (in module qcmanybody.utils) module qcmanybody qcmanybody.builder qcmanybody.core qcmanybody.models.v2 qcmanybody.utils qcmanybody.v2.computer

molecule (qcmanybody.models.v2.ManyBodyInput attribute) (qcmanybody.models.v2.ManyBodyResult attribute) (qcmanybody.v2.computer.ManyBodyComputer attribute)

N

native_files (qcmanybody.models.v2.ManyBodyResult attribute) nbodies_per_mc_level (qcmanybody.ManyBodyComputer attribute) (qcmanybody.v2.computer.ManyBodyComputer property) nfragments (qcmanybody.ManyBodyComputer attribute) (qcmanybody.v2.computer.ManyBodyComputer property) nocp (qcmanybody.BsseEnum attribute) (qcmanybody.models.v2.BsseEnum attribute) nocp_corrected_2_body_contribution_to_energy (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_2_body_contribution_to_gradient (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_2_body_contribution_to_hessian (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_3_body_contribution_to_energy (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_3_body_contribution_to_gradient (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_3_body_contribution_to_hessian (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_4_body_contribution_to_energy (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_4_body_contribution_to_gradient (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_4_body_contribution_to_hessian (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_interaction_energy (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_interaction_energy_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_interaction_energy_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_interaction_energy_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_interaction_energy_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_interaction_gradient (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_interaction_gradient_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_interaction_gradient_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute)

nocp_corrected_interaction_gradient_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_interaction_gradient_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_interaction_hessian (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_interaction_hessian_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_interaction_hessian_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_interaction_hessian_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_interaction_hessian_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_total_energy (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_total_energy_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_total_energy_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_total_energy_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_total_energy_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_total_gradient (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_total_gradient_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_total_gradient_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_total_gradient_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_total_gradient_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_total_hessian (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_total_hessian_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_total_hessian_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_total_hessian_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute) nocp_corrected_total_hessian_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute) none (qcmanybody.BsseEnum attribute) (qcmanybody.models.v2.BsseEnum attribute) nuclear_repulsion_energy (qcmanybody.models.v2.ManyBodyProperties attribute)

P

plan() (qcmanybody.ManyBodyComputer method) (qcmanybody.v2.computer.ManyBodyComputer method) program (qcmanybody.models.v2.ManyBodySpecification attribute) properties (qcmanybody.models.v2.ManyBodyResult attribute)

protocols (qcmanybody.models.v2.ManyBodySpecification attribute) provenance (qcmanybody.models.v2.ManyBodyInput attribute) (qcmanybody.models.v2.ManyBodyResult attribute) provenance_stamp() (in module qcmanybody.utils)

Q

qcmanybody module qcmanybody.builder module qcmanybody.core module

qcmanybody.models.v2 module qcmanybody.utils module qcmanybody.v2.computer module qcmb_core (qcmanybody.v2.computer.ManyBodyComputer attribute)

R

resize_gradient() (in module qcmanybody) (in module qcmanybody.utils) (qcmanybody.core.ManyBodyCore method) (qcmanybody.ManyBodyCore method) resize_hessian() (in module qcmanybody) (in module qcmanybody.utils) (qcmanybody.core.ManyBodyCore method) (qcmanybody.ManyBodyCore method)

return_energy (qcmanybody.models.v2.ManyBodyProperties attribute) return_gradient (qcmanybody.models.v2.ManyBodyProperties attribute) return_hessian (qcmanybody.models.v2.ManyBodyProperties attribute) return_result (qcmanybody.models.v2.ManyBodyResult attribute) return_total_data (qcmanybody.models.v2.ManyBodyKeywords attribute) (qcmanybody.v2.computer.ManyBodyComputer attribute)

S

schema_name (qcmanybody.models.v2.ManyBodyInput attribute) (qcmanybody.models.v2.ManyBodyKeywords attribute) (qcmanybody.models.v2.ManyBodyProperties attribute) (qcmanybody.models.v2.ManyBodyProtocols attribute) (qcmanybody.models.v2.ManyBodyResult attribute) (qcmanybody.models.v2.ManyBodySpecification attribute) schema_version (qcmanybody.models.v2.ManyBodyInput attribute) (qcmanybody.models.v2.ManyBodyResult attribute) set_bsse_type() (qcmanybody.ManyBodyComputer class method) (qcmanybody.models.v2.ManyBodyKeywords class method) (qcmanybody.v2.computer.ManyBodyComputer class method) set_embedding_charges() (qcmanybody.ManyBodyComputer class method) (qcmanybody.v2.computer.ManyBodyComputer class method) set_levels() (qcmanybody.ManyBodyComputer class method) (qcmanybody.v2.computer.ManyBodyComputer class method)

set_max_nbody() (qcmanybody.ManyBodyComputer class method) (qcmanybody.v2.computer.ManyBodyComputer class method) set_return_total_data() (qcmanybody.ManyBodyComputer class method) (qcmanybody.v2.computer.ManyBodyComputer class method) set_specification() (qcmanybody.models.v2.ManyBodySpecification class method) set_supersystem_ie_only() (qcmanybody.ManyBodyComputer class method) (qcmanybody.v2.computer.ManyBodyComputer class method) specification (qcmanybody.models.v2.ManyBodyInput attribute) (qcmanybody.models.v2.ManyBodySpecification attribute) ssfc (qcmanybody.BsseEnum attribute) (qcmanybody.models.v2.BsseEnum attribute) stderr (qcmanybody.models.v2.ManyBodyResult attribute) stdout (qcmanybody.models.v2.ManyBodyResult attribute) success (qcmanybody.models.v2.ManyBodyResult attribute) supersystem_ie_only (qcmanybody.models.v2.ManyBodyKeywords attribute) (qcmanybody.v2.computer.ManyBodyComputer attribute)

T

task_list (qcmanybody.v2.computer.ManyBodyComputer attribute)

to_qcvariables() (qcmanybody.models.v2.ManyBodyProperties class method) translate_qcvariables() (in module qcmanybody.utils)

V

validator1() (qcmanybody.models.v2.ManyBodyProperties class method) vmfc (qcmanybody.BsseEnum attribute) (qcmanybody.models.v2.BsseEnum attribute) vmfc_corrected_2_body_contribution_to_energy (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_2_body_contribution_to_gradient (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_2_body_contribution_to_hessian (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_3_body_contribution_to_energy (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_3_body_contribution_to_gradient (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_3_body_contribution_to_hessian (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_4_body_contribution_to_energy (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_4_body_contribution_to_gradient (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_4_body_contribution_to_hessian (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_interaction_energy (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_interaction_energy_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_interaction_energy_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_interaction_energy_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_interaction_energy_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_interaction_gradient (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_interaction_gradient_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_interaction_gradient_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_interaction_gradient_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute)

vmfc_corrected_interaction_gradient_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_interaction_hessian (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_interaction_hessian_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_interaction_hessian_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_interaction_hessian_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_interaction_hessian_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_total_energy (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_total_energy_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_total_energy_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_total_energy_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_total_energy_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_total_gradient (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_total_gradient_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_total_gradient_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_total_gradient_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_total_gradient_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_total_hessian (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_total_hessian_through_1_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_total_hessian_through_2_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_total_hessian_through_3_body (qcmanybody.models.v2.ManyBodyProperties attribute) vmfc_corrected_total_hessian_through_4_body (qcmanybody.models.v2.ManyBodyProperties attribute)