_SECTION_PARAMETERS_ | |
&OT T | |
controls the activation of the ot method | |
This optional keyword expects a logical | |
This keyword behaves as a switch T . Default value: F | |
ALGORITHM | |
ALGORITHM STRICT | |
Algorithm to be used for OT | |
This optional keyword expects a keyword. Default value: STRICT | |
valid keywords:
This keyword cites following references: [VandeVondele2003] [VandeVondele2005] [Weber2008] | |
IRAC_DEGREE | |
IRAC_DEGREE 4 | |
The refinement polynomial degree (2, 3 or 4). | |
This optional keyword expects an integer. Default value: 4 | |
MAX_IRAC | |
MAX_IRAC 5 | |
Maximum allowed refinement iteration. | |
This optional keyword expects an integer. Default value: 50 | |
ORTHO_IRAC | |
ORTHO_IRAC POLY | |
The orthogonality method. | |
This optional keyword expects a keyword. Default value: CHOL | |
valid keywords:
| |
EPS_IRAC | |
EPS_IRAC 1.0E-5 | |
Targeted accuracy during the refinement iteration. | |
This optional keyword expects a real. Default value: 1.0000000000000000E-10 | |
EPS_IRAC_QUICK_EXIT | |
EPS_IRAC_QUICK_EXIT 1.0E-2 | |
Only one extra refinement iteration is done when the norm is below this value. | |
This optional keyword expects a real. Default value: 1.0000000000000001E-05 | |
EPS_IRAC_SWITCH | |
EPS_IRAC_SWITCH 1.0E-3 | |
The algorithm switches to the polynomial refinement when the norm is below this value. | |
This optional keyword expects a real. Default value: 1.0000000000000000E-02 | |
ON_THE_FLY_LOC | |
ON_THE_FLY_LOC T | |
On the fly localization of the molecular orbitals. Can only be used with OT/IRAC. | |
This optional keyword expects a logical. Default value: F | |
MINIMIZER | |
MINIMIZER DIIS | |
Minimizer to be used with the OT method | |
This optional keyword expects a keyword. Default value: CG | |
valid keywords:
| |
SAFE_DIIS | |
SAFE_DIIS ON | |
Reject DIIS steps if they point away from the minimum, do SD in that case. | |
This optional keyword expects a logical. Default value: T | |
variants: SAFER_DIIS | |
N_DIIS | |
N_DIIS 4 | |
Number of history vectors to be used with DIIS | |
This optional keyword expects an integer. Default value: 7 | |
variants: NDIIS | |
LINESEARCH | |
LINESEARCH GOLD | |
1D line search algorithm to be used with the OT minimizer, in increasing order of robustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find an electronic minimum. Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems in which successive OT CG steps do not decrease the total energy. | |
This optional keyword expects a keyword. Default value: 2PNT | |
valid keywords:
| |
variants: LINE_SEARCH | |
STEPSIZE | |
STEPSIZE 0.4 | |
Initial stepsize used for the line search, sometimes this parameter can be reduced to stablize DIIS or to improve the CG behavior in the first few steps | |
This optional keyword expects a real. Default value: 1.4999999999999999E-01 | |
GOLD_TARGET | |
GOLD_TARGET 0.1 | |
Target relative uncertainty in the location of the minimum for LINESEARCH GOLD | |
This optional keyword expects a real. Default value: 1.0000000000000000E-02 | |
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: FULL_KINETIC | |
valid keywords:
This keyword cites following reference: [VandeVondele2003] | |
PRECOND_SOLVER | |
PRECOND_SOLVER DIRECT | |
How the preconditioner is applied to the residual. | |
This optional keyword expects a keyword. Default value: DEFAULT | |
valid keywords:
| |
ENERGY_GAP | |
ENERGY_GAP 0.001 | |
Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2) will tame the preconditioner in case of poor initial guesses. | |
This optional keyword expects a real. Default value: 2.0000000000000001E-01 | |
EPS_TAYLOR | |
EPS_TAYLOR 1.0E-15 | |
Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is. | |
This optional keyword expects a real. Default value: 9.9999999999999998E-17 | |
variants: EPSTAYLOR | |
MAX_TAYLOR | |
MAX_TAYLOR 5 | |
Maximum order of the Taylor expansion before diagonalisation is prefered, for large parallel runs a slightly higher order could sometimes result in a small speedup. | |
This optional keyword expects an integer. Default value: 4 | |
ROTATION | |
ROTATION | |
Introduce additional variables so that rotations of the occupied subspace are allowed as well, only needed for cases where the energy is not invariant under a rotation of the occupied subspace such as non-singlet restricted calculations or fractional occupations. | |
This optional keyword expects a logical | |
This keyword behaves as a switch T . Default value: F | |
SCP_DFT | |
SCP_DFT | |
Introduce additional self-consistent polarization through additional response basis functions (read in through AUX_BASIS.) | |
This optional keyword expects a logical | |
This keyword behaves as a switch T . Default value: F | |
SCP_NDDO | |
SCP_NDDO | |
Introduce additional self-consistent polarization through response basis set = orbital basis set for NDDO.) | |
This optional keyword expects a logical | |
This keyword behaves as a switch T . Default value: F | |
ENERGIES | |
ENERGIES | |
Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and FD smearing to be active). | |
This optional keyword expects a logical | |
This keyword behaves as a switch T . Default value: F | |
OCCUPATION_PRECONDITIONER | |
OCCUPATION_PRECONDITIONER | |
Preconditioner with the occupation numbers (FD smearing) | |
This optional keyword expects a logical | |
This keyword behaves as a switch T . Default value: F | |
NONDIAG_ENERGY | |
NONDIAG_ENERGY | |
Add a non-diagonal energy penalty (FD smearing) | |
This optional keyword expects a logical | |
This keyword behaves as a switch T . Default value: F | |
NONDIAG_ENERGY_STRENGTH | |
NONDIAG_ENERGY_STRENGTH | |
The prefactor for the non-diagonal energy penalty (FD smearing) | |
This optional keyword expects a real. Default value: 1.0000000000000000E+00 |