METHOD |
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| METHOD KERKER_MIXING
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| Mixing method to be applied
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| This optional keyword expects a keyword. Default value: DIRECT_P_MIXING
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| valid keywords: NONE : No mixing is applied
DIRECT_P_MIXING : Direct mixing of new and old density matrices
KERKER_MIXING : Mixing of the potential in reciprocal space using the Kerker damping
PULAY_MIXING : Pulay mixing
BROYDEN_MIXING : Broyden mixing
BROYDEN_MIXING_NEW : Broyden mixing second version
MULTISECANT_MIXING : Multisecant scheme for mixing
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ALPHA |
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| ALPHA 0.2
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| Fraction of new density to be included
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| This optional keyword expects a real. Default value: 4.0000000000000002E-01
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BETA |
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| BETA 1.5
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| Denominator parameter in Kerker damping introduced to suppress charge sloshing: rho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))
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| This optional keyword expects a real. Default unit: [bohr^-1], default value: 5.0000000000000000E-01
bohr^-1 |
PULAY_ALPHA |
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| PULAY_ALPHA 0.2
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| Fraction of new density to be added to the Pulay expansiond
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| This optional keyword expects a real. Default value: 0.0000000000000000E+00
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NMIXING |
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| NMIXING 1
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| Minimal number of density mixing (should be greater than 0),before starting DIIS
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| This optional keyword expects an integer. Default value: 2
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NPULAY |
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| NPULAY 1
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| Number of previous steps stored for the Pulay mixing scheme
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| This optional keyword expects an integer. Default value: 4
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NBROYDEN |
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| NPULAY 10
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| Number of previous steps stored for the Broyden mixing scheme
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| This optional keyword expects an integer. Default value: 8
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NMULTISECANT |
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| NMULTISECANT 1
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| Number of previous steps stored for the multisecant mixing scheme
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| This optional keyword expects an integer. Default value: 4
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BROY_W0 |
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| BROY_W0 0.03
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| w0 parameter used in Broyden mixing
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| This optional keyword expects a real. Default value: 1.0000000000000000E-02
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BROY_WREF |
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| BROY_WREF 0.2
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|
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| This optional keyword expects a real. Default value: 1.0000000000000000E+02
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BROY_WMAX |
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| BROY_WMAX 10.
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|
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| This optional keyword expects a real. Default value: 3.0000000000000000E+01
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REGOLARIZATION |
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| REGOLARIZATION .000001
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| Regolarization parameter to stabilize the inversion of the residual matrix {Yn^t Yn} in the multisecant mixing scheme (noise)
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| This optional keyword expects a real. Default value: 1.0000000000000001E-05
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MAX_STEP |
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| MAX_STEP .2
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| Upper bound for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme
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| This optional keyword expects a real. Default value: 1.0000000000000001E-01
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R_FACTOR |
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| R_FACTOR .12
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| Control factor for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme
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| This optional keyword expects a real. Default value: 5.0000000000000003E-02
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NSKIP |
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| NSKIP
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| Number of initial iteration for which the mixing is skipped
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| This optional keyword expects an integer. Default value: 0
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NSIMPLEMIX |
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| NSIMPLEMIX
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| Number of kerker damping iteration before starting other mixing procedures
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| This optional keyword expects an integer. Default value: 0
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