ENERGY_CORRECTION

Sets the various options for the Energy Correction [Edit on GitHub]

Subsections

• PRINT
• RESPONSE_SOLVER
• XC

Keywords

• SECTION_PARAMETERS

• ADMM

• ALGORITHM

• CHECK_S_INV

• DEBUG_EXTERNAL_METHOD

• DEBUG_FORCES

• DEBUG_STRESS

• DYNAMIC_THRESHOLD

• ENERGY_FUNCTIONAL

• EPS_DEFAULT

• EPS_FILTER

• EPS_LANCZOS

• FACTORIZATION

• FIXED_MU

• HARRIS_BASIS

• MAO

• MAO_EPS1

• MAO_EPS_GRAD

• MAO_IOLEVEL

• MAO_MAX_ITER

• MATRIX_CLUSTER_TYPE

• MAX_ITER_LANCZOS

• MU

• NON_MONOTONIC

• OT_INITIAL_GUESS

• REPORT_ALL_SPARSITIES

• SIGN_METHOD

• SIGN_ORDER

• SKIP_EC

• S_INVERSION

• S_PRECONDITIONER

• S_SQRT_METHOD

• S_SQRT_ORDER

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Usage: &ENERGY_CORRECTION T

Controls the activation of the energy_correction [Edit on GitHub]

ADMM: logical = F

Lone keyword: T

Usage: ADMM

Decide whether to perform ADMM in the exact exchange calc. for DC-DFT. The ADMM XC correction is governed by the AUXILIARY_DENSITY_MATRIX_METHOD section in &DFT. In most cases, the Hartree-Fock exchange is not too expensive and there is no need for ADMM, ADMM can however provide significant speedup and memory savings in case of diffuse basis sets. [Edit on GitHub]

ALGORITHM: enum = DIAGONALIZATION

Usage: ALGORITHM DIAGONALIZATION

Valid values:

• DIAGONALIZATION Diagonalization of KS matrix.

• MATRIX_SIGN Matrix Sign algorithm

• TRS4 Trace resetting trs4 algorithm

• TC2 Trace resetting tc2 algorithm

• OT_DIAG OT diagonalization

Algorithm used to solve KS equation [Edit on GitHub]

CHECK_S_INV: logical = F

Lone keyword: T

Usage: CHECK_S_INV

Perform an accuracy check on the inverse/sqrt of the s matrix. [Edit on GitHub]

DEBUG_EXTERNAL_METHOD: logical = F

Lone keyword: T

Usage: DEBUG_EXTERNAL_METHOD T

Uses an internal pseudo-energy to test EXTERNAL energy method. [Edit on GitHub]

DEBUG_FORCES: logical = F

Lone keyword: T

Usage: DEBUG_FORCES T

Additional output to debug energy correction forces. [Edit on GitHub]

DEBUG_STRESS: logical = F

Lone keyword: T

Usage: DEBUG_STRESS T

Additional output to debug energy correction forces. [Edit on GitHub]

DYNAMIC_THRESHOLD: logical = F

Lone keyword: T

Usage: DYNAMIC_THRESHOLD .TRUE.

Should the threshold for the purification be chosen dynamically [Edit on GitHub]

ENERGY_FUNCTIONAL: enum = HARRIS

Usage: ENERGY_FUNCTIONAL HARRIS

Valid values:

• HARRIS Harris functional

• DCDFT Density-corrected DFT

• EXTERNAL External calculated energy

Functional used in energy correction [Edit on GitHub]

EPS_DEFAULT: real = 1.00000000E-007

Usage: EPS_DEFAULT 1.0E-7

Threshold used for accuracy estimates within energy correction. [Edit on GitHub]

EPS_FILTER: real = 1.00000000E-012

Usage: EPS_FILTER 1.0E-12

Threshold used for filtering matrix operations. [Edit on GitHub]

EPS_LANCZOS: real = 1.00000000E-003

Usage: EPS_LANCZOS 1.0E-4

Threshold used for lanczos estimates. [Edit on GitHub]

FACTORIZATION: enum = CHOLESKY

Usage: FACTORIZATION CHOLESKY

Valid values:

• CHOLESKY Cholesky factorization of overlap matrix

Algorithm used to calculate factorization of overlap matrix [Edit on GitHub]

FIXED_MU: logical = F

Lone keyword: T

Usage: FIXED_MU .TRUE.

Should the calculation be performed at fixed chemical potential, or should it be found fixing the number of electrons [Edit on GitHub]

HARRIS_BASIS: string = ORBITAL

Usage: HARRIS_BASIS ORBITAL

Specifies the type of basis to be used for the KG energy correction. Options are: (1) the default orbital basis (ORBITAL); (2) the primitive functions of the default orbital basis (PRIMITIVE); (3) the basis set labeled in Kind section (HARRIS) [Edit on GitHub]

MAO: logical = F

Lone keyword: T

Usage: MAO T

Use modified atomic orbitals (MAO) to solve Harris equation [Edit on GitHub]

MAO_EPS1: real = 1.00000000E+003

Usage: MAO_EPS1 0.001

Occupation threshold used to determine number of MAOs. KIND section MAO keyword sets the minimum. [Edit on GitHub]

MAO_EPS_GRAD: real = 1.00000000E-005

Usage: MAO_EPS_GRAD 1.0E-4

Threshold used for MAO iterations. [Edit on GitHub]

MAO_IOLEVEL: integer = 1

Usage: MAO_IOLEVEL 0

Verbosity of MAO output: (0) no output … (3) fully verbose [Edit on GitHub]

MAO_MAX_ITER: integer = 0

Usage: MAO_MAX_ITER 100

Maximum iterations in MAO optimization. [Edit on GitHub]

MATRIX_CLUSTER_TYPE: enum = ATOMIC

Usage: MATRIX_CLUSTER_TYPE MOLECULAR

Valid values:

• ATOMIC Using atomic blocks

• MOLECULAR Using molecular blocks.

Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used. Furthermore, since screening is on matrix blocks, slightly more accurate results can be expected with molecular. [Edit on GitHub]

MAX_ITER_LANCZOS: integer = 128

Usage: MAX_ITER_LANCZOS

Maximum number of lanczos iterations. [Edit on GitHub]

MU: real = -1.00000000E-001

Usage: MU 0.0

Value (or initial guess) for the chemical potential, i.e. some suitable energy between HOMO and LUMO energy. [Edit on GitHub]

NON_MONOTONIC: logical = T

Lone keyword: T

Usage: NON_MONOTONIC .TRUE.

Should the purification be performed non-monotonically. Relevant for TC2 only. [Edit on GitHub]

OT_INITIAL_GUESS: enum = ATOMIC

Usage: OT_INITIAL_GUESS ATOMIC

Valid values:

• ATOMIC Generate an atomic density using the atomic code

• GROUND_STATE Using the ground-state density.

Initial guess of density matrix used for OT Diagonalization [Edit on GitHub]

REPORT_ALL_SPARSITIES: logical = F

Lone keyword: T

Usage: REPORT_ALL_SPARSITIES

Run the sparsity report at the end of the SCF [Edit on GitHub]

SIGN_METHOD: enum = NEWTONSCHULZ

Usage: SIGN_METHOD NEWTONSCHULZ

Valid values:

• NEWTONSCHULZ Newton-Schulz iteration.

• PROOT p-th order root iteration

References: VandeVondele2012, Niklasson2003

Method used for the computation of the sign matrix. [Edit on GitHub]

SIGN_ORDER: integer = 2

Usage: SIGN_ORDER 2

Order of the method used for the computation of the sign matrix. [Edit on GitHub]

SKIP_EC: logical = F

Lone keyword: T

Usage: SKIP_EC T

Skip EC calculation if ground-state calculation has not converged. [Edit on GitHub]

S_INVERSION: enum = SIGN_SQRT

Usage: S_PRECONDITIONER MOLECULAR

Valid values:

• SIGN_SQRT Using the inverse sqrt as obtained from sign function iterations.

• HOTELLING Using the Hotellign iteration.

Method used to compute the inverse of S. [Edit on GitHub]

S_PRECONDITIONER: enum = ATOMIC

Usage: S_PRECONDITIONER MOLECULAR

Valid values:

• NONE No preconditioner

• ATOMIC Using atomic blocks

• MOLECULAR Using molecular sub-blocks. Recommended if molecules are defined and not too large.

Preconditions S with some appropriate form. [Edit on GitHub]

S_SQRT_METHOD: enum = NEWTONSCHULZ

Usage: S_SQRT_METHOD NEWTONSCHULZ

Valid values:

• NEWTONSCHULZ Using a Newton-Schulz-like iteration

• PROOT Using the p-th root method.

Method for the caclulation of the sqrt of S. [Edit on GitHub]

S_SQRT_ORDER: integer = 3

Aliases: SIGN_SQRT_ORDER

Usage: S_SQRT_ORDER 3

Order of the iteration method for the calculation of the sqrt of S. [Edit on GitHub]