MAX_ITER_LUMO |
|
| MAX_ITER_LUMO 100
|
| The maximum number of iteration for the lumo computation
|
| This optional keyword expects an integer. Default value: 299
|
| variants: MAX_ITER_LUMOS |
EPS_LUMO |
|
| EPS_LUMO 1.e-6
|
| target accuracy of the computation of the lumo energy
|
| This optional keyword expects a real. Default value: 1.0000000000000001E-05
|
| variants: EPS_LUMOS |
MAX_SCF |
|
| MAX_SCF 200
|
| Maximum number of SCF iteration to be performed for one optimization
|
| This optional keyword expects an integer. Default value: 50
|
MAX_SCF_HISTORY |
|
| MAX_SCF_HISTORY 1
|
| Maximum number of SCF iterations after the history pipeline is filled
|
| This optional keyword expects an integer |
| This keyword behaves as a switch 1
. Default value: 0
|
| variants: MAX_SCF_HIST |
MAX_DIIS |
|
| MAX_DIIS 3
|
| Maximum number of DIIS vectors to be used
|
| This optional keyword expects an integer. Default value: 4
|
| variants: MAX_DIIS_BUFFER_SIZE |
LEVEL_SHIFT |
|
| LEVEL_SHIFT 0.1
|
| Use level shifting to improve convergence
|
| This optional keyword expects a real. Default value: 0.0000000000000000E+00
|
| variants: LSHIFT |
EPS_SCF |
|
| EPS_SCF 1.e-6
|
| target accuracy for the scf convergence
|
| This optional keyword expects a real. Default value: 1.0000000000000001E-05
|
EPS_SCF_HISTORY |
|
| EPS_SCF_HISTORY 1.e-5
|
| target accuracy for the scf convergence after the history pipeline is filled
|
| This optional keyword expects a real |
| This keyword behaves as a switch 1.0000000000000001E-05
. Default value: 0.0000000000000000E+00
|
| variants: EPS_SCF_HIST |
CHOLESKY |
|
| CHOLESKY REDUCE
|
| If the cholesky method should be used for computing the inverse of S, and in this case calling which Lapack routines
|
| This optional keyword expects a keyword. Default value: REDUCE
|
| valid keywords: OFF : The cholesky algorithm is not used
REDUCE : Reduce is called
RESTORE : Reduce is replaced by two restore
INVERSE : Restore uses operator multiply by inverse of the triangular matrix
|
EPS_EIGVAL |
|
| EPS_EIGVAL 1.0
|
| Throw away linear combinations of basis functions with a small eigenvalue in S
|
| This optional keyword expects a real. Default value: 1.0000000000000001E-05
|
EPS_DIIS |
|
| EPS_DIIS 5.0e-2
|
| Threshold on the convergence to start using DIAG/DIIS
|
| This optional keyword expects a real. Default value: 1.0000000000000001E-01
|
SCF_GUESS |
|
| SCF_GUESS RESTART
|
| Change the initial guess for the wavefunction.
|
| This optional keyword expects a keyword. Default value: ATOMIC
|
| valid keywords: ATOMIC : Generate an atomic density using the atomic code
RESTART : Use the RESTART file as an initial guess (and ATOMIC if not present).
RANDOM : Use random wavefunction coefficients.
CORE : Diagonalize the core hamiltonian for an initial guess.
DENSITIES : Use the aux_basis_set for collocation.
HISTORY_RESTART : Extrapolated from previous RESTART files.
MOPAC : Use same guess as MOPAC for semi-empirical methods or a simple diagonal density matrix for other methods
NONE : Skip initial guess (only for NON-SCC DFTB).
|
NROW_BLOCK |
|
| NROW_BLOCK 31
|
| sets the number of rows in a scalapack block
|
| This optional keyword expects an integer. Default value: 32
|
NCOL_BLOCK |
|
| NCOL_BLOCK 31
|
| Sets the number of columns in a scalapack block
|
| This optional keyword expects an integer. Default value: 32
|
ADDED_MOS |
|
| ADDED_MOS
|
| Number of additional MOS added for each spin
|
| This optional keyword expects a list of integers. Default value: 0
|
ROKS_SCHEME |
|
| ROKS_SCHEME HIGH-SPIN
|
| Selects the ROKS scheme when ROKS is applied.
|
| This optional keyword expects a keyword. Default value: HIGH-SPIN
|
| valid keywords: GENERAL, HIGH-SPIN |
ROKS_F |
|
| ROKS_PARAMETER 1/2
|
| Allows to define the parameter f for the general ROKS scheme.
|
| This optional keyword expects a real. Default value: 5.0000000000000000E-01
|
| variants: F_ROKS |
ROKS_PARAMETERS |
|
| ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2
|
| Allows to define all parameters for the high-spin ROKS scheme explicitly. The full set of 6 parameters has to be specified in the order acc, bcc, aoo, boo, avv, bvv
|
| This optional keyword expects precisely 6 reals. Default value: -5.0000000000000000E-01 1.5000000000000000E+00 5.0000000000000000E-01 5.0000000000000000E-01 \
1.5000000000000000E+00 -5.0000000000000000E-01
|
| variants: ROKS_PARAMETER |