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! Copyright (C) 2006-2008 Dmitry Korotin - dmitry@korotin.name
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!--------------------------------------------------------------------------
!
MODULE wannier_new
!
! ... Variables to construct and store wannier functions
!
USE kinds, ONLY : DP
!
SAVE
!
INTEGER, PARAMETER :: ningx = 10 ! max number of trial wavefunction ingredients
LOGICAL :: &
use_wannier, &! if .TRUE. wannier functions are constructed
rkmesh, &! if .TRUE. regular k-mesh without symmetry is used !now used in input_parameters_mod
plot_wannier, &! if .TRUE. wannier number plot_wan_num is plotted
use_energy_int, &! if .TRUE. uses energy interval for wannier generation, not band numbers
print_wannier_coeff ! if .TRUE. computes and prints coefficients of wannier decomp. on atomic functions
INTEGER :: &
nwan, &! number of wannier functions
plot_wan_num, &! number of wannier for plotting
plot_wan_spin ! spin of wannier for plotting
REAL(kind=DP), allocatable :: &
wan_pot(:,:), &! constrained potential
wannier_energy(:,:), &! energy of each wannier (of each spin)
wannier_occ(:,:,:) ! occupation matrix of wannier functions(of each spin)
COMPLEX(kind=DP), allocatable :: &
pp(:,:), &! <phi|S|psi> projections
coef(:,:,:) ! coefficients of wannier decomp. on atomic functions
TYPE ingredient
INTEGER :: l = 0, & ! l value for atomic wfc
m = 0, & ! m value for atomic wfc
iatomwfc = 0 ! number of corresponding atomic orbital
REAL :: c = 0.d0 ! coefficient
END TYPE ingredient
TYPE wannier_data
INTEGER :: iatom = 0, &
ning = 0
REAL :: bands_from = 0.d0, &
bands_to = 0.d0
TYPE (ingredient) :: ing(ningx)
END TYPE wannier_data
TYPE (wannier_data), allocatable :: wan_in(:,:)
END MODULE wannier_new
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