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dftd4-fit(1) Manual Page

Name

dftd4-fit - Damping parameter optimization for DFT-D4

Synopsis

dftd4-fit [-h|--help] [--version] [--license] [--citation] [-v|--verbose] [-s|--silent] [-C|--directory <directory>] [--optimizer <optimizer>] [-a|--algorithm <algorithm>] [--ftol <tol>] [--xtol <tol>] [--param <s8> <a1> <a2>] [--bound_lower <val>] [--bound_upper <val>] <input>

Description

Optimization driver for damping parameters in DFT-D4 using NLOpt or MINPACK. As input a data set is required containing the missing dispersion energies (reference - DFT) for the respective functional in Hartree.

The input file is a simple text file containing the following columns:

S22x5/01-0.9, S22x5/01-A, S22x5/01-B, -1.0007611865e-03
S22x5/01-1.0, S22x5/01-A, S22x5/01-B, -1.5228237266e-03
S22x5/01-1.2, S22x5/01-A, S22x5/01-B, -1.6586059147e-03
S22x5/01-1.5, S22x5/01-A, S22x5/01-B, -1.2297590834e-03
S22x5/01-2.0, S22x5/01-A, S22x5/01-B, -6.2420992500e-04
...

Alternatively, the stoichiometry factors of the reactants can be given explicitly (--format 2):

S22x5/01-0.9, 1, S22x5/01-A, -1, S22x5/01-B, -1, -1.0007611865e-03
S22x5/01-1.0, 1, S22x5/01-A, -1, S22x5/01-B, -1, -1.5228237266e-03
S22x5/01-1.2, 1, S22x5/01-A, -1, S22x5/01-B, -1, -1.6586059147e-03
S22x5/01-1.5, 1, S22x5/01-A, -1, S22x5/01-B, -1, -1.2297590834e-03
S22x5/01-2.0, 1, S22x5/01-A, -1, S22x5/01-B, -1, -6.2420992500e-04
...

The geometries for the individual records will be read from mol.xyz files in the respective directories as in https://github.com/dftd4/dftd4-fitset.

Options

-v, --verbose

Show more, can be used multiple times

-s, --silent

Show less, use twice to supress all output

--optimizer str

Name of the library used for optimization. Options: MINPACK (default) and NLOPT

-a, --algorithm str

Name of the algorithm used for optimization. Available algorithms can be found at https://nlopt.rtfd.io The default algorithm is 'LN_NEWUOA_BOUND'.

-C, --directory dir

Directory containing data set

--format integer

Type of input format

--ftol real

Tolerance for convergence of error on data set

--xtol real

Tolerance for convergence of parameters

--bound_lower real

Lower bound for all optimization parameters

--bound_upper real

Upper bound for all optimization parameters

--param s8 a1 a2

Initial parameters (s8, a1, a2)

--version

Print program version and exit

--citation

Print citation information and exit

--license

Print license header and exit

-h, --help

Show this help message

Command line arguments can be read from an indirect file / response file by specifying the file with @name in the command line. Each line in the file is interpreted as command line argument, shell like escape sequences are not available. The file can contain further @name inputs. If the file cannot be the argument is used literally.