_SECTION_PARAMETERS_ |
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| &OUTER_SCF ON
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| controls the activation of the outer SCF loop
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| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
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TYPE |
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| TYPE DDAPC_CONSTRAINT
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| Specifies which kind of outer SCF should be employed
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| This optional keyword expects a keyword. Default value: NONE
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| valid keywords: DDAPC_CONSTRAINT : Enforce a constraint on the DDAPC, requires the corresponding section
S2_CONSTRAINT : Enforce a constraint on the S2, requires the corresponding section
BECKE_CONSTRAINT : Enforce a constraint on the Becke weight population,requires the corresponding section
SCP : Enforce outer loop optimization for SCP, requires the corresponding metod (-DFT or -NDDO)
NONE : Do nothing in the outer loop, useful for resetting the inner loop,
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OPTIMIZER |
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| OPTIMIZER SD
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| Method used to bring the outer loop to a stationary point
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| This optional keyword expects a keyword. Default value: NONE
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| valid keywords: SD : Takes steps in the direction of the gradient, multiplied by step_size
DIIS : Uses a Direct Inversion in the Iterative Subspace method
NONE : Do nothing, useful only with the none type
BISECT : Bisection on the gradient, useful for difficult one dimensional cases
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BISECT_TRUST_COUNT |
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| BISECT_TRUST_COUNT 5
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| Maximum number of times the same point will be used in bisection, a small number guards against the effect of wrongly converged states.
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| This optional keyword expects an integer. Default value: 10
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EPS_SCF |
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| EPS_SCF 1.0E-6
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| The target gradient of the outer scf variables. Notice that the EPS_SCF of the inner loop also determines the value that can be reached in the outer loop, typically EPS_SCF of the outer loop must be smaller than EPS_SCF of the inner loop.
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| This optional keyword expects a real. Default value: 1.0000000000000001E-05
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DIIS_BUFFER_LENGTH |
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| DIIS_BUFFER_LENGTH 5
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| Maximum number of DIIS vectors used
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| This optional keyword expects an integer. Default value: 3
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EXTRAPOLATION_ORDER |
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| EXTRAPOLATION_ORDER 5
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| Number of past states used in the extrapolation of the variables during e.g. MD
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| This optional keyword expects an integer. Default value: 3
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MAX_SCF |
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| MAX_SCF 20
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| The maximum number of outer loops
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| This optional keyword expects an integer. Default value: 50
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STEP_SIZE |
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| STEP_SIZE -1.0
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| The initial step_size used in the optimizer (currently steepest descent).Note that in cases where a sadle point is sought for (DDAPC_CONSTRAINT), this can be negative
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| This optional keyword expects a real. Default value: 5.0000000000000000E-01
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