ACTIVE_SPACE

Define parameters and method to calculate an electronic active space [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Usage: &ACTIVE_SPACE ON

Controls the activation of the ACTIVE_SPACE section [Edit on GitHub]

ACTIVE_ELECTRONS: integer = -1

Usage: ACTIVE_ELECTRONS 4

The number of active electrons in the CAS space [Edit on GitHub]

ACTIVE_ORBITALS: integer = -1

Usage: ACTIVE_ORBITALS 2

The number of active orbitals defining the CAS space. [Edit on GitHub]

ACTIVE_ORBITAL_INDICES: integer = -1

Usage: ACTIVE_ORBITAL_INDICES 2 3 {…}

The indices of the active orbitals. Requires ORBITAL_SELECTION MANUAL! [Edit on GitHub]

AS_SOLVER: enum = NONE

Usage: AS_SOLVER QISKIT

Valid values:

  • NONE NO solver, used to produce FCIDUMP/QCSchema files

  • QISKIT QISKIT active space solver

The external active space solver for the embedding approach [Edit on GitHub]

EPS_ITER: real = 1.00000000E-006

Usage: EPS_ITER 1.0E-6

Energy convergence threshold of the DFT embedding scheme. [Edit on GitHub]

ISOLATED_SYSTEM: logical = F

Lone keyword: T

System is treated without any periodic boundary conditions. [Edit on GitHub]

MAX_ITER: integer = 50

Usage: MAX_ITER 50

Max number of iterations for the DFT embedding scheme. [Edit on GitHub]

MODEL: enum = HARTREE-FOCK

Usage: MODEL HARTREE-FOCK

Valid values:

  • HARTREE-FOCK Hartree-Fock model for interaction Hamiltonian

  • RSDFT Range-separated DFT model for interaction Hamiltonian

  • DMFT DMFT model Hamiltonian

Model used to calculate active space interaction Hamiltonian. [Edit on GitHub]

ORBITAL_SELECTION: enum = CANONICAL

Usage: ORBITAL_SELECTION CANONICAL

Valid values:

  • CANONICAL Select orbitals using energy ordering of canoncial orbitals

  • WANNIER_PROJECTION Select orbitals from projected Wannier functions

  • MAO Select orbitals from modified atomic orbitals

  • MANUAL Select orbitals manually via ACTIVE_ORBITAL_INDICES

Method used to select active space orbitals. [Edit on GitHub]

QCSCHEMA: string

Usage: QCSCHEMA

Name of the QCSchema file, may include a path [Edit on GitHub]

SCF_EMBEDDING: logical = F

Lone keyword: F

Whether to turn on the self-consistent embedding scheme [Edit on GitHub]

SUBSPACE_ATOM: integer = -1

Usage: SUBSPACE_ATOM x

Number of atom that defines the subspace to be projected on. [Edit on GitHub]

SUBSPACE_SHELL: string = X

Usage: SUBSPACE_SHELL 3d4s

Shell definition for subsapce. [Edit on GitHub]