_SECTION_PARAMETERS_ | |
&DIAGONALIZATION 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 STANDARD | |
Algorithm to be used for diagonalization | |
This optional keyword expects a keyword. Default value: STANDARD | |
valid keywords:
| |
JACOBI_THRESHOLD | |
JACOBI_THRESHOLD 1.0E-6 | |
Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations | |
This optional keyword expects a real. Default value: 9.9999999999999995E-08
This keyword cites following reference: [Stewart1982] | |
EPS_JACOBI | |
EPS_JACOBI 1.0E-5 | |
Below this threshold value for the SCF convergence the pseudo-diagonalization method using Jacobi rotations is activated. This method is much faster than a real diagonalization and it is even speeding up while achieving full convergence.However, it needs a pre-converged wavefunction obtained by at least one real diagonalization which is further optimized while keeping the original eigenvalue spectrum. The MO eigenvalues are NOT updated. The method might be useful to speed up calculations for large systems e.g. using a semi-empirical method. | |
This optional keyword expects a real. Default value: 0.0000000000000000E+00
This keyword cites following reference: [Stewart1982] | |
EPS_ADAPT | |
EPS_ADAPT 0.01 | |
Required accuracy in iterative diagonalization as compared to current SCF convergence | |
This optional keyword expects a real. Default value: 0.0000000000000000E+00 | |
MAX_ITER | |
MAX_ITER 20 | |
Maximum number of iterations in iterative diagonalization | |
This optional keyword expects an integer. Default value: 50 | |
EPS_ITER | |
EPS_ITER 1.e-8 | |
Required accuracy in iterative diagonalization | |
This optional keyword expects a real. Default value: 1.0000000000000000E-08 |