BSE_ITERAT
Parameters influencing the iterative Bethe-Salpeter calculation. The iterative solver has not been fully implemented yet. [Edit on GitHub]
Keywords
Keyword descriptions
- DAVIDSON_ABORT_COND
Type: enum
Default: EN
Usage: DAVIDSON_ABORT_COND ORDescription: Desired abortion condition for Davidson solver
Valid values:
ENUses energy threshold for successfully exiting solver.RESUses residual threshold for successfully exiting solver.ORUses either energy or residual threshold for successfully exiting solver.
- EPS_EXC_EN
Type: real
Default: 2.72113839E-002 [eV]
Usage: EPS_EXC_EN 0.001Description: Threshold for stopping the iteration for computing the transition energies. If the desired excitation energies change by less than EPS_EXC_EN (in eV), the iteration stops.
- EPS_RES
Type: real
Default: 2.72113839E-002 [eV]
Usage: EPS_RES 0.001Description: Threshold for stopping the iteration for computing the transition energies. If the residuals inside the Davidson space change by less than EPS_RES (in eV), the iteration stops.
- FAC_MAX_Z_SPACE
Type: integer
Default: 5
Usage: FAC_MAX_Z_SPACE 5Description: Factor to determine maximum dimension of the Davidson subspace. dimension = (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)*FAC_MAX_Z_SPACE
- NUM_ADD_START_Z_SPACE
Type: integer
Default: 0
Usage: NUM_ADD_START_Z_SPACE 1Description: Determines the initial dimension of the subspace as dim = (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)
- NUM_DAVIDSON_ITER
Type: integer
Default: 100
Usage: NUM_DAVIDSON_ITER 100Description: Maximum number of iterations for determining the transition energies.
- NUM_EXC_EN
Type: integer
Default: 3
Usage: NUM_EXC_EN 3Description: Number of lowest excitation energies to be computed.
- NUM_NEW_T
Type: integer
Default: 1
Usage: NUM_NEW_T 4Description: Number of new t vectors added. Must be smaller/equals (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)
- Z_SPACE_ENERGY_CUTOFF
Type: real
Default: -2.72113839E+001 [eV]
Usage: Z_SPACE_ENERGY_CUTOFF 60Description: Cutoff (in eV) for maximal energy difference entering the A matrix. Per default and for negative values, there is no cutoff applied.