gms_mix -mixing parameter for generalized minimum spread wavefunctions
DESCRIPTION
The gms_mix variable is used for the calculation of generalized minimum spread wavefunctions, i.e. when the wf_diag variable is set to either GMS_E or GMS_P. gms_mix determines the amount of mixing of the position operators with either the hamiltonian or laplacian operators in calculations of generalized minimum spread wavefunctions.
GMS_E
If wf_diag is set to GMS_E, the wavefunctions are transformed so as to minimize the spread of the 6 operators
(1 - gms_mix) * a/(2 pi) * sin(2 pi x / a) + gms_mix
* Hamiltonian
(1 - gms_mix) * a/(2 pi) * cos(2 pi x / a) + gms_mix
* Hamiltonian
(1 - gms_mix) * b/(2 pi) * sin(2 pi y / b) + gms_mix
* Hamiltonian
(1 - gms_mix) * b/(2 pi) * cos(2 pi y / b) + gms_mix
* Hamiltonian
(1 - gms_mix) * c/(2 pi) * sin(2 pi z / c) + gms_mix
* Hamiltonian
(1 - gms_mix) * c/(2 pi) * cos(2 pi z / c) + gms_mix
* Hamiltonian
If gms_mix = 0, maximally localized Wannier functions are computed.
If gms_mix = 1, eigenvectors of the Hamiltonian are computed.
GMS_P
If wf_diag is set to GMS_P, the wavefunctions are transformed so as to minimize the spread of the 6 operators
(1 - gms_mix) * a/(2 pi) * sin(2 pi x / a) + gms_mix
* Laplacian
(1 - gms_mix) * a/(2 pi) * cos(2 pi x / a) + gms_mix
* Laplacian
(1 - gms_mix) * b/(2 pi) * sin(2 pi y / b) + gms_mix
* Laplacian
(1 - gms_mix) * b/(2 pi) * cos(2 pi y / b) + gms_mix
* Laplacian
(1 - gms_mix) * c/(2 pi) * sin(2 pi z / c) + gms_mix
* Laplacian
(1 - gms_mix) * c/(2 pi) * cos(2 pi z / c) + gms_mix
* Laplacian
If gms_mix = 0, maximally localized Wannier functions are computed.
If gms_mix = 1, eigenvectors of the Laplacian are computed.
DEFAULT VALUE
0
ALLOWED VALUES
Interval [0,1]
RELATED INFORMATION