EPS | |||||||
EPS 1.e-6 | |||||||
target accuracy for the convergence of the conjugate gradient. | |||||||
This optional keyword expects a real. Default value: 1.0000000000000001E-05 | |||||||
MAX_ITER | |||||||
MAX_ITER 200 | |||||||
Maximum number of conjugate gradient iteration to be performed for one optimization. | |||||||
This optional keyword expects an integer. Default value: 50 | |||||||
RESTART_EVERY | |||||||
RESTART_EVERY 200 | |||||||
Restart the conjugate gradient after the specified number of iterations. | |||||||
This optional keyword expects an integer. Default value: 50 | |||||||
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: NONE | |||||||
valid keywords:
This keyword cites following reference: [VandeVondele2003] | |||||||
ENERGY_GAP | |||||||
ENERGY_GAP 0.1 | |||||||
Energy gap estimate [a.u.] for preconditioning | |||||||
This optional keyword expects a real. Default value: 2.0000000000000001E-01 | |||||||
RESTART | |||||||
RESTART | |||||||
Restart the response calculation if the restart file exists | |||||||
This optional keyword expects a logical | |||||||
This keyword behaves as a switch T . Default value: F | |||||||
WFN_RESTART_FILE_NAME | |||||||
WFN_RESTART_FILE_NAME Root of the file names where to read the response functions fromwhich to restart the calculation of the linear response
| This optional keyword expects a string | variants: RESTART_FILE_NAME | |