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: enum = EN
Usage: DAVIDSON_ABORT_COND OR
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.
Desired abortion condition for Davidson solver [Edit on GitHub]
- EPS_EXC_EN: real = 2.72113839E-002 [eV]
Usage: EPS_EXC_EN 0.001
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. [Edit on GitHub]
- EPS_RES: real = 2.72113839E-002 [eV]
Usage: EPS_RES 0.001
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. [Edit on GitHub]
- FAC_MAX_Z_SPACE: integer = 5
Usage: FAC_MAX_Z_SPACE 5
Factor to determine maximum dimension of the Davidson subspace. dimension = (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)*FAC_MAX_Z_SPACE [Edit on GitHub]
- NUM_ADD_START_Z_SPACE: integer = 0
Usage: NUM_ADD_START_Z_SPACE 1
Determines the initial dimension of the subspace as dim = (NUM_EXC_EN+NUM_ADD_START_Z_SPACE) [Edit on GitHub]
- NUM_DAVIDSON_ITER: integer = 100
Usage: MAX_ITER 100
Maximum number of iterations for determining the transition energies. [Edit on GitHub]
- NUM_EXC_EN: integer = 3
Usage: NUM_EXC_EN 3
Number of lowest excitation energies to be computed. [Edit on GitHub]
- NUM_NEW_T: integer = 1
Usage: NUM_NEW_T 4
Number of new t vectors added. Must be smaller/equals (NUM_EXC_EN+NUM_ADD_START_Z_SPACE) [Edit on GitHub]
- Z_SPACE_ENERGY_CUTOFF: real = -2.72113839E+001 [eV]
Usage: Z_SPACE_ENERGY_CUTOFF 60
Cutoff (in eV) for maximal energy difference entering the A matrix. Per default and for negative values, there is no cutoff applied. [Edit on GitHub]