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