mirror of https://gitlab.com/QEF/q-e.git
36 lines
1.2 KiB
Fortran
36 lines
1.2 KiB
Fortran
!
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! Copyright (C) 2002 FPMD group
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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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MODULE small_box
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!------------------------------------------------------------------------------!
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! This module contains the basis vector of the small sub-cell (small box)
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! used for charge augmentation process
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USE kinds, ONLY : dbl
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!
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IMPLICIT NONE
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SAVE
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! a1, a2 and a3 are the simulation cell base vector as calculated from celldm
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REAL(dbl) :: a1b(3) = (/ 0.0d0, 0.0d0, 0.0d0 /)
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REAL(dbl) :: a2b(3) = (/ 0.0d0, 0.0d0, 0.0d0 /)
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REAL(dbl) :: a3b(3) = (/ 0.0d0, 0.0d0, 0.0d0 /)
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REAL(dbl) :: ainvb(3,3) = 0.0d0
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REAl(dbl) :: omegab = 0.0d0 ! volume of the small boxes
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REAL(dbl) :: tpibab = 0.0d0
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!
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!------------------------------------------------------------------------------!
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END MODULE small_box
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!------------------------------------------------------------------------------!
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