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Section LINRES

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%PROPERTIES%LINRES.

The linear response is used to calculate one of the following properties: chemicalshift, ... This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

EPS
EPS 1.e-6
target accuracy for the convergence of the conjugate gradient.
This optional keyword expects a real. Default value: 1.0000000000000001E-05
MAX_ITER
MAX_ITER 200
Maximum number of conjugate gradient iteration to be performed for one optimization.
This optional keyword expects an integer. Default value: 50
RESTART_EVERY
RESTART_EVERY 200
Restart the conjugate gradient after the specified number of iterations.
This optional keyword expects an integer. Default value: 50
PRECONDITIONER
PRECONDITIONER FULL_ALL
Type of preconditioner to be used with all minimization schemes. They differ in effectiveness, cost of construction, cost of application. Properly preconditioned minimization can be orders of magnitude faster than doing nothing.
This optional keyword expects a keyword. Default value: NONE
valid keywords:
  • FULL_ALL: Most effective state selective preconditioner based on diagonalization, requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. This preconditioner is recommended for almost all systems, except very large systems where make_preconditioner would dominate the total computational cost.
  • FULL_SINGLE_INVERSE: Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency but cheaper to construct, might be somewhat less robust. Recommended for large systems.
  • FULL_SINGLE: Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply.
  • FULL_KINETIC: Cholesky inversion of S and T, fast construction, robust, and relatively good, use for very large systems.
  • FULL_S_INVERSE: Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.
  • SPARSE_DIAG: Only based on atomic blocks, very cheap in construction but quite poor.
  • SPARSE_KINETIC: Toward -sparse- linear solver for T-eS.
  • NONE: skip preconditioning

This keyword cites following reference: [VandeVondele2003]
ENERGY_GAP
ENERGY_GAP 0.1
Energy gap estimate [a.u.] for preconditioning
This optional keyword expects a real. Default value: 2.0000000000000001E-01
RESTART
RESTART
Restart the response calculation if the restart file exists
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
WFN_RESTART_FILE_NAME
WFN_RESTART_FILE_NAME
Root of the file names where to read the response functions fromwhich to restart the calculation of the linear response
This optional keyword expects a string
variants: RESTART_FILE_NAME


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