gradient
Performs a gradient calculation. This command can appear in the global context.
Subcommands
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 output0
- Output that doesn't scale with system size1
- Output that scales linearly with system size2
- (Debugging) output that scales quadratically with system size3
- (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