qcschema::qcschema_type Type Reference

The full QCSchema output type. For more information refer to: https://molssi-qc-schema.readthedocs.io/en/latest/spec_components.html#output-components. More...

Data Fields
type(qcschema_topology)	topology = qcschema_topology()
type(qcschema_provenance)	provenance = qcschema_provenance()
type(qcschema_properties)	properties = qcschema_properties()
type(qcschema_wavefunction)	wavefunction = qcschema_wavefunction()
type(qcschema_basis_set)	basis = qcschema_basis_set()
real(kind=dp), dimension(:), allocatable	return_result
character(len=default_string_length)	driver = ""
logical	success = .FALSE.

Detailed Description

The full QCSchema output type. For more information refer to: https://molssi-qc-schema.readthedocs.io/en/latest/spec_components.html#output-components.

Definition at line 253 of file qcschema.F.

Field Documentation

topology

type(qcschema_topology) qcschema::qcschema_type::topology = qcschema_topology()

Definition at line 254 of file qcschema.F.

provenance

type(qcschema_provenance) qcschema::qcschema_type::provenance = qcschema_provenance()

Definition at line 255 of file qcschema.F.

properties

type(qcschema_properties) qcschema::qcschema_type::properties = qcschema_properties()

Definition at line 256 of file qcschema.F.

wavefunction

type(qcschema_wavefunction) qcschema::qcschema_type::wavefunction = qcschema_wavefunction()

Definition at line 257 of file qcschema.F.

basis

type(qcschema_basis_set) qcschema::qcschema_type::basis = qcschema_basis_set()

Definition at line 258 of file qcschema.F.

return_result

real(kind=dp), dimension(:), allocatable qcschema::qcschema_type::return_result

Definition at line 259 of file qcschema.F.

driver

character(len=default_string_length) qcschema::qcschema_type::driver = ""

Definition at line 260 of file qcschema.F.

success

logical qcschema::qcschema_type::success = .FALSE.

Definition at line 261 of file qcschema.F.

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The documentation for this type was generated from the following file:

• qcschema.F