gradient

Performs a gradient calculation. This command can appear in the global context.

Subcommands

• dc_dft
• dft
• emft
• extrapolation
• hf
• mm
• oniom
• structure
• xtb

Options

engrad_file

Save the gradients in GROMACS format in the named file.

• The type is string
• There is no default value.

incore

Flag for whether to construct the response matrix explicitly.

• The type is bool
• The default is false
• The value must be one of:
  • true - Construct the response matrix explicitly and store it in memory. This option is only available for response calculations based on a Hartree-Fock wavefunction, and should be used only for testing purposes.
  • false - Do not construct the response matrix explicitly, but compute the matrix-vector product instead. This will require iterative solvers.

load_transition_density

Load the AO transition density matrix from file (in arma::arma_binary) format.

• The type is string
• There is no default value.

name

Specify the name of a set of results.

This option is deprecated.

• The type is string
• There is no default value.

numerical

Flag for whether to compute the gradient analytically.

• The type is bool
• The default is false
• The value must be one of:
  • false - Compute gradient analytically.
  • true - Compute gradient numerically using finite difference.

print_level

Print level.

• The type is int
• There is no default value.
• The value must be one of:
  • -2 - No output
  • -1 - Minimum output
  • 0 - Output that doesn't scale with system size
  • 1 - Output that scales linearly with system size
  • 2 - (Debugging) output that scales quadratically with system size
  • 3 - (Debugging) output that scales cubically with system size

save_transition_density

Save the AO transition density matrix to file (in arma::arma_binary) format.

• The type is string
• There is no default value.

step_size

Specify the step size for numerical differentiation.

• The type is quantity
• The default is 1e-3 bohr
• The value must be positive

tighter_scf

Flag for whether to use tighter SCF convergence thresholds than those specified in dft or emft. If true, set orbital_grad_threshold 10 times smaller than specified, and energy_threshold 100 times smaller than specified.

• The type is bool
• The default is false