mirror of https://gitlab.com/QEF/q-e.git
583 lines
17 KiB
Fortran
583 lines
17 KiB
Fortran
!
|
|
! Copyright (C) 2006-2010 Quantum ESPRESSO group
|
|
! 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 to generate functions on the real space dense grid
|
|
! Written by Oliviero Andreussi
|
|
!----------------------------------------------------------------------
|
|
!
|
|
!=----------------------------------------------------------------------=!
|
|
MODULE generate_function
|
|
!=----------------------------------------------------------------------=!
|
|
|
|
USE kinds, ONLY: DP
|
|
|
|
IMPLICIT NONE
|
|
|
|
CONTAINS
|
|
!----------------------------------------------------------------------
|
|
SUBROUTINE generate_gaussian( nnr, dim, axis, charge, spread, pos, rho )
|
|
!----------------------------------------------------------------------
|
|
!
|
|
USE kinds, ONLY : DP
|
|
USE constants, ONLY : sqrtpi
|
|
USE io_global, ONLY : stdout
|
|
USE cell_base, ONLY : at, bg, alat, omega
|
|
USE fft_base, ONLY : dfftp
|
|
USE mp, ONLY : mp_sum
|
|
USE mp_bands, ONLY : me_bgrp, intra_bgrp_comm
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
! ... Declares variables
|
|
!
|
|
INTEGER, INTENT(IN) :: nnr, dim, axis
|
|
REAL( DP ), INTENT(IN) :: charge, spread
|
|
REAL( DP ), INTENT(IN) :: pos( 3 )
|
|
REAL( DP ), INTENT(INOUT) :: rho( nnr )
|
|
!
|
|
! ... Local variables
|
|
!
|
|
INTEGER :: i, j, k, ir, ir_end, ip
|
|
INTEGER :: index0
|
|
!
|
|
REAL( DP ) :: inv_nr1, inv_nr2, inv_nr3
|
|
REAL( DP ) :: scale, spr2, dist, lenght
|
|
REAL( DP ) :: r( 3 ), s( 3 )
|
|
REAL( DP ), ALLOCATABLE :: rholocal ( : )
|
|
!
|
|
inv_nr1 = 1.D0 / DBLE( dfftp%nr1 )
|
|
inv_nr2 = 1.D0 / DBLE( dfftp%nr2 )
|
|
inv_nr3 = 1.D0 / DBLE( dfftp%nr3 )
|
|
!
|
|
index0 = 0
|
|
!
|
|
#if defined (__MPI)
|
|
DO i = 1, me_bgrp
|
|
index0 = index0 + dfftp%nr1x*dfftp%nr2x*dfftp%npp(i)
|
|
END DO
|
|
#endif
|
|
!
|
|
#if defined (__MPI)
|
|
ir_end = MIN(nnr,dfftp%nr1x*dfftp%nr2x*dfftp%npp(me_bgrp+1))
|
|
#else
|
|
ir_end = nnr
|
|
#endif
|
|
!
|
|
IF (axis.LT.1.OR.axis.GT.3) &
|
|
WRITE(stdout,*)'WARNING: wrong axis in generate_gaussian'
|
|
IF ( dim .EQ. 0 ) THEN
|
|
scale = charge / ( sqrtpi * spread )**3
|
|
ELSE IF ( dim .EQ. 1 ) THEN
|
|
lenght = at(axis,axis) * alat
|
|
scale = charge / lenght / ( sqrtpi * spread )**2
|
|
ELSE IF ( dim .EQ. 2 ) THEN
|
|
lenght = at(axis,axis) * alat
|
|
scale = charge * lenght / omega / ( sqrtpi * spread )
|
|
ELSE
|
|
WRITE(stdout,*)'WARNING: wrong dim in generate_gaussian'
|
|
ENDIF
|
|
spr2 = ( spread / alat )**2
|
|
ALLOCATE( rholocal( nnr ) )
|
|
rholocal = 0.D0
|
|
!
|
|
DO ir = 1, ir_end
|
|
!
|
|
! ... three dimensional indexes
|
|
!
|
|
i = index0 + ir - 1
|
|
k = i / (dfftp%nr1x*dfftp%nr2x)
|
|
i = i - (dfftp%nr1x*dfftp%nr2x)*k
|
|
j = i / dfftp%nr1x
|
|
i = i - dfftp%nr1x*j
|
|
!
|
|
DO ip = 1, 3
|
|
r(ip) = DBLE( i )*inv_nr1*at(ip,1) + &
|
|
DBLE( j )*inv_nr2*at(ip,2) + &
|
|
DBLE( k )*inv_nr3*at(ip,3)
|
|
END DO
|
|
!
|
|
r(:) = pos(:) - r(:)
|
|
!
|
|
! ... possibly 2D or 1D gaussians
|
|
!
|
|
IF ( dim .EQ. 1) THEN
|
|
r(axis) = 0.D0
|
|
ELSE IF ( dim .EQ. 2 ) THEN
|
|
DO i = 1, 3
|
|
IF ( i .NE. axis ) r(i) = 0.D0
|
|
ENDDO
|
|
END IF
|
|
!
|
|
! ... minimum image convention
|
|
!
|
|
s(:) = MATMUL( r(:), bg(:,:) )
|
|
s(:) = s(:) - ANINT(s(:))
|
|
r(:) = MATMUL( at(:,:), s(:) )
|
|
!
|
|
dist = SUM( r * r )
|
|
!
|
|
rholocal( ir ) = scale * EXP(-dist/spr2)
|
|
!
|
|
END DO
|
|
!
|
|
rho = rho + rholocal
|
|
DEALLOCATE( rholocal )
|
|
!
|
|
RETURN
|
|
!
|
|
!----------------------------------------------------------------------
|
|
END SUBROUTINE generate_gaussian
|
|
!----------------------------------------------------------------------
|
|
!----------------------------------------------------------------------
|
|
SUBROUTINE generate_gradgaussian( nnr, dim, axis, charge, spread, pos, gradrho )
|
|
!----------------------------------------------------------------------
|
|
!
|
|
USE kinds, ONLY : DP
|
|
USE constants, ONLY : sqrtpi
|
|
USE io_global, ONLY : stdout
|
|
USE cell_base, ONLY : at, bg, alat, omega
|
|
USE fft_base, ONLY : dfftp
|
|
USE mp_bands, ONLY : me_bgrp, intra_bgrp_comm
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
! ... Declares variables
|
|
!
|
|
INTEGER, INTENT(IN) :: nnr, dim, axis
|
|
REAL( DP ), INTENT(IN) :: charge, spread
|
|
REAL( DP ), INTENT(IN) :: pos( 3 )
|
|
REAL( DP ), INTENT(INOUT) :: gradrho( 3, nnr )
|
|
!
|
|
! ... Local variables
|
|
!
|
|
INTEGER :: i, j, k, ir, ir_end, ip
|
|
INTEGER :: index0
|
|
!
|
|
REAL( DP ) :: inv_nr1, inv_nr2, inv_nr3
|
|
REAL( DP ) :: scale, spr2, dist, lenght
|
|
REAL( DP ) :: r( 3 ), s( 3 )
|
|
REAL( DP ), ALLOCATABLE :: gradrholocal ( :, : )
|
|
!
|
|
inv_nr1 = 1.D0 / DBLE( dfftp%nr1 )
|
|
inv_nr2 = 1.D0 / DBLE( dfftp%nr2 )
|
|
inv_nr3 = 1.D0 / DBLE( dfftp%nr3 )
|
|
!
|
|
index0 = 0
|
|
!
|
|
#if defined (__MPI)
|
|
DO i = 1, me_bgrp
|
|
index0 = index0 + dfftp%nr1x*dfftp%nr2x*dfftp%npp(i)
|
|
END DO
|
|
#endif
|
|
!
|
|
#if defined (__MPI)
|
|
ir_end = MIN(nnr,dfftp%nr1x*dfftp%nr2x*dfftp%npp(me_bgrp+1))
|
|
#else
|
|
ir_end = nnr
|
|
#endif
|
|
!
|
|
IF (axis.LT.1.OR.axis.GT.3) &
|
|
WRITE(stdout,*)'WARNING: wrong axis in generate_gaussian'
|
|
IF ( dim .EQ. 0 ) THEN
|
|
scale = charge / ( sqrtpi * spread )**3
|
|
ELSE IF ( dim .EQ. 1 ) THEN
|
|
lenght = at(axis,axis) * alat
|
|
scale = charge / lenght / ( sqrtpi * spread )**2
|
|
ELSE IF ( dim .EQ. 2 ) THEN
|
|
lenght = at(axis,axis) * alat
|
|
scale = charge * lenght / omega / ( sqrtpi * spread )
|
|
ELSE
|
|
WRITE(stdout,*)'WARNING: wrong dim in generate_gaussian'
|
|
ENDIF
|
|
spr2 = ( spread / alat )**2
|
|
ALLOCATE( gradrholocal( 3, nnr ) )
|
|
gradrholocal = 0.D0
|
|
!
|
|
DO ir = 1, ir_end
|
|
!
|
|
! ... three dimensional indexes
|
|
!
|
|
i = index0 + ir - 1
|
|
k = i / (dfftp%nr1x*dfftp%nr2x)
|
|
i = i - (dfftp%nr1x*dfftp%nr2x)*k
|
|
j = i / dfftp%nr1x
|
|
i = i - dfftp%nr1x*j
|
|
!
|
|
DO ip = 1, 3
|
|
r(ip) = DBLE( i )*inv_nr1*at(ip,1) + &
|
|
DBLE( j )*inv_nr2*at(ip,2) + &
|
|
DBLE( k )*inv_nr3*at(ip,3)
|
|
END DO
|
|
!
|
|
r(:) = pos(:) - r(:)
|
|
!
|
|
! ... possibly 2D or 1D gaussians
|
|
!
|
|
IF ( dim .EQ. 1) THEN
|
|
r(axis) = 0.D0
|
|
ELSE IF ( dim .EQ. 2 ) THEN
|
|
DO i = 1, 3
|
|
IF ( i .NE. axis ) r(i) = 0.D0
|
|
ENDDO
|
|
END IF
|
|
!
|
|
! ... minimum image convention
|
|
!
|
|
s(:) = MATMUL( r(:), bg(:,:) )
|
|
s(:) = s(:) - ANINT(s(:))
|
|
r(:) = MATMUL( at(:,:), s(:) )
|
|
!
|
|
dist = SUM( r * r )
|
|
!
|
|
gradrholocal( :, ir ) = scale * EXP(-dist/spr2) * r(:) * alat
|
|
!
|
|
END DO
|
|
!
|
|
gradrho = gradrho + gradrholocal
|
|
DEALLOCATE( gradrholocal )
|
|
!
|
|
RETURN
|
|
!
|
|
!----------------------------------------------------------------------
|
|
END SUBROUTINE generate_gradgaussian
|
|
!----------------------------------------------------------------------
|
|
!----------------------------------------------------------------------
|
|
SUBROUTINE generate_exponential( nnr, spread, pos, rho )
|
|
!----------------------------------------------------------------------
|
|
!
|
|
USE kinds, ONLY : DP
|
|
USE cell_base, ONLY : at, bg, alat
|
|
USE fft_base, ONLY : dfftp
|
|
USE mp_bands, ONLY : me_bgrp, intra_bgrp_comm
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
! ... Declares variables
|
|
!
|
|
INTEGER, INTENT(IN) :: nnr
|
|
REAL( DP ), INTENT(IN) :: spread
|
|
REAL( DP ), INTENT(IN) :: pos( 3 )
|
|
REAL( DP ), INTENT(INOUT) :: rho( nnr )
|
|
!
|
|
! ... Local variables
|
|
!
|
|
INTEGER :: i, j, k, ir, ir_end, ip
|
|
INTEGER :: index0
|
|
!
|
|
REAL( DP ) :: inv_nr1, inv_nr2, inv_nr3
|
|
REAL( DP ) :: dist, arg
|
|
REAL( DP ) :: r( 3 ), s( 3 )
|
|
REAL( DP ), ALLOCATABLE :: rholocal ( : )
|
|
REAL( DP ), PARAMETER :: exp_arg_limit = 25.D0
|
|
!
|
|
inv_nr1 = 1.D0 / DBLE( dfftp%nr1 )
|
|
inv_nr2 = 1.D0 / DBLE( dfftp%nr2 )
|
|
inv_nr3 = 1.D0 / DBLE( dfftp%nr3 )
|
|
!
|
|
index0 = 0
|
|
!
|
|
#if defined (__MPI)
|
|
DO i = 1, me_bgrp
|
|
index0 = index0 + dfftp%nr1x*dfftp%nr2x*dfftp%npp(i)
|
|
END DO
|
|
#endif
|
|
!
|
|
#if defined (__MPI)
|
|
ir_end = MIN(nnr,dfftp%nr1x*dfftp%nr2x*dfftp%npp(me_bgrp+1))
|
|
#else
|
|
ir_end = nnr
|
|
#endif
|
|
!
|
|
ALLOCATE( rholocal( nnr ) )
|
|
rholocal = 0.D0
|
|
!
|
|
DO ir = 1, ir_end
|
|
!
|
|
! ... three dimensional indexes
|
|
!
|
|
i = index0 + ir - 1
|
|
k = i / (dfftp%nr1x*dfftp%nr2x)
|
|
i = i - (dfftp%nr1x*dfftp%nr2x)*k
|
|
j = i / dfftp%nr1x
|
|
i = i - dfftp%nr1x*j
|
|
r = 0.D0
|
|
!
|
|
DO ip = 1, 3
|
|
r(ip) = DBLE( i )*inv_nr1*at(ip,1) + &
|
|
DBLE( j )*inv_nr2*at(ip,2) + &
|
|
DBLE( k )*inv_nr3*at(ip,3)
|
|
END DO
|
|
!
|
|
r(:) = pos(:) - r(:)
|
|
!
|
|
! ... minimum image convention
|
|
!
|
|
s(:) = MATMUL( r(:), bg(:,:) )
|
|
s(:) = s(:) - ANINT(s(:))
|
|
r(:) = MATMUL( at(:,:), s(:) )
|
|
!
|
|
dist = SQRT(SUM( r * r )) * alat
|
|
arg = dist - spread
|
|
!
|
|
IF( ABS( arg ) .LT. exp_arg_limit ) THEN
|
|
rholocal( ir ) = EXP( - arg )
|
|
ELSE
|
|
rholocal( ir ) = 0.D0
|
|
END IF
|
|
!
|
|
END DO
|
|
!
|
|
rho = rho + rholocal
|
|
DEALLOCATE( rholocal )
|
|
!
|
|
RETURN
|
|
!
|
|
!----------------------------------------------------------------------
|
|
END SUBROUTINE generate_exponential
|
|
!----------------------------------------------------------------------
|
|
!----------------------------------------------------------------------
|
|
SUBROUTINE generate_gradexponential( nnr, spread, pos, gradrho )
|
|
!----------------------------------------------------------------------
|
|
!
|
|
USE kinds, ONLY : DP
|
|
USE cell_base, ONLY : at, bg, alat
|
|
USE fft_base, ONLY : dfftp
|
|
USE mp_bands, ONLY : me_bgrp, intra_bgrp_comm
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
! ... Declares variables
|
|
!
|
|
INTEGER, INTENT(IN) :: nnr
|
|
REAL( DP ), INTENT(IN) :: spread
|
|
REAL( DP ), INTENT(IN) :: pos( 3 )
|
|
REAL( DP ), INTENT(INOUT) :: gradrho( 3, nnr )
|
|
!
|
|
! ... Local variables
|
|
!
|
|
INTEGER :: i, j, k, ir, ir_end, ip
|
|
INTEGER :: index0
|
|
!
|
|
REAL( DP ) :: inv_nr1, inv_nr2, inv_nr3
|
|
REAL( DP ) :: dist, arg
|
|
REAL( DP ) :: r( 3 ), s( 3 )
|
|
REAL( DP ), ALLOCATABLE :: gradrholocal ( :, : )
|
|
REAL( DP ), PARAMETER :: exp_arg_limit = 25.D0
|
|
!
|
|
inv_nr1 = 1.D0 / DBLE( dfftp%nr1 )
|
|
inv_nr2 = 1.D0 / DBLE( dfftp%nr2 )
|
|
inv_nr3 = 1.D0 / DBLE( dfftp%nr3 )
|
|
!
|
|
index0 = 0
|
|
!
|
|
#if defined (__MPI)
|
|
DO i = 1, me_bgrp
|
|
index0 = index0 + dfftp%nr1x*dfftp%nr2x*dfftp%npp(i)
|
|
END DO
|
|
#endif
|
|
!
|
|
#if defined (__MPI)
|
|
ir_end = MIN(nnr,dfftp%nr1x*dfftp%nr2x*dfftp%npp(me_bgrp+1))
|
|
#else
|
|
ir_end = nnr
|
|
#endif
|
|
!
|
|
ALLOCATE( gradrholocal( 3, nnr ) )
|
|
gradrholocal = 0.D0
|
|
!
|
|
DO ir = 1, ir_end
|
|
!
|
|
! ... three dimensional indexes
|
|
!
|
|
i = index0 + ir - 1
|
|
k = i / (dfftp%nr1x*dfftp%nr2x)
|
|
i = i - (dfftp%nr1x*dfftp%nr2x)*k
|
|
j = i / dfftp%nr1x
|
|
i = i - dfftp%nr1x*j
|
|
!
|
|
DO ip = 1, 3
|
|
r(ip) = DBLE( i )*inv_nr1*at(ip,1) + &
|
|
DBLE( j )*inv_nr2*at(ip,2) + &
|
|
DBLE( k )*inv_nr3*at(ip,3)
|
|
END DO
|
|
!
|
|
r(:) = pos(:) - r(:)
|
|
!
|
|
! ... minimum image convention
|
|
!
|
|
s(:) = MATMUL( r(:), bg(:,:) )
|
|
s(:) = s(:) - ANINT(s(:))
|
|
r(:) = MATMUL( at(:,:), s(:) )
|
|
!
|
|
dist = SQRT(SUM( r * r )) * alat
|
|
arg = dist - spread
|
|
IF ( dist .GT. 1.D-6 .AND. ABS( arg ) .LT. exp_arg_limit ) THEN
|
|
gradrholocal( :, ir ) = r(:) * alat / dist * EXP( - arg )
|
|
ELSE
|
|
gradrholocal( :, ir ) = 0.D0
|
|
ENDIF
|
|
!
|
|
END DO
|
|
!
|
|
gradrho = gradrho + gradrholocal
|
|
DEALLOCATE( gradrholocal )
|
|
!
|
|
RETURN
|
|
!
|
|
!----------------------------------------------------------------------
|
|
END SUBROUTINE generate_gradexponential
|
|
!----------------------------------------------------------------------
|
|
!----------------------------------------------------------------------
|
|
SUBROUTINE generate_axis( nnr, icor, pos, axis )
|
|
!----------------------------------------------------------------------
|
|
USE kinds, ONLY : DP
|
|
USE cell_base, ONLY : at, bg, alat
|
|
USE fft_base, ONLY : dfftp
|
|
USE mp_bands, ONLY : me_bgrp, intra_bgrp_comm
|
|
!
|
|
INTEGER, INTENT(IN) :: nnr
|
|
INTEGER, INTENT(IN) :: icor
|
|
REAL(DP), INTENT(IN) :: pos(3)
|
|
REAL(DP), INTENT(OUT) :: axis( dfftp%nnr )
|
|
!
|
|
INTEGER :: i, j, k, ir, ir_end, ip, index0
|
|
REAL(DP) :: inv_nr1, inv_nr2, inv_nr3
|
|
REAL(DP) :: r(3), s(3)
|
|
!
|
|
inv_nr1 = 1.D0 / DBLE( dfftp%nr1 )
|
|
inv_nr2 = 1.D0 / DBLE( dfftp%nr2 )
|
|
inv_nr3 = 1.D0 / DBLE( dfftp%nr3 )
|
|
!
|
|
index0 = 0
|
|
!
|
|
#if defined (__MPI)
|
|
DO i = 1, me_bgrp
|
|
index0 = index0 + dfftp%nr1x*dfftp%nr2x*dfftp%npp(i)
|
|
END DO
|
|
#endif
|
|
!
|
|
#if defined (__MPI)
|
|
ir_end = MIN(nnr,dfftp%nr1x*dfftp%nr2x*dfftp%npp(me_bgrp+1))
|
|
#else
|
|
ir_end = nnr
|
|
#endif
|
|
!
|
|
DO ir = 1, ir_end
|
|
!
|
|
! ... three dimensional indexes
|
|
!
|
|
i = index0 + ir - 1
|
|
k = i / (dfftp%nr1x*dfftp%nr2x)
|
|
i = i - (dfftp%nr1x*dfftp%nr2x)*k
|
|
j = i / dfftp%nr1x
|
|
i = i - dfftp%nr1x*j
|
|
!
|
|
DO ip = 1, 3
|
|
r(ip) = DBLE( i )*inv_nr1*at(ip,1) + &
|
|
DBLE( j )*inv_nr2*at(ip,2) + &
|
|
DBLE( k )*inv_nr3*at(ip,3)
|
|
END DO
|
|
!
|
|
r(:) = r(:) - pos(:)
|
|
!
|
|
! ... minimum image convention
|
|
!
|
|
CALL cryst_to_cart( 1, r, bg, -1 )
|
|
!
|
|
r(:) = r(:) - ANINT( r(:) )
|
|
!
|
|
CALL cryst_to_cart( 1, r, at, 1 )
|
|
!
|
|
axis(ir) = r(icor)
|
|
!
|
|
END DO
|
|
!
|
|
axis = axis * alat
|
|
!
|
|
RETURN
|
|
!
|
|
!----------------------------------------------------------------------
|
|
END SUBROUTINE generate_axis
|
|
!----------------------------------------------------------------------
|
|
!----------------------------------------------------------------------
|
|
SUBROUTINE generate_distance( nnr, pos, distance )
|
|
!----------------------------------------------------------------------
|
|
USE kinds, ONLY : DP
|
|
USE cell_base, ONLY : at, bg, alat
|
|
USE fft_base, ONLY : dfftp
|
|
USE mp_bands, ONLY : me_bgrp, intra_bgrp_comm
|
|
!
|
|
INTEGER, INTENT(IN) :: nnr
|
|
REAL(DP), INTENT(IN) :: pos(3)
|
|
REAL(DP), INTENT(OUT) :: distance( 3, dfftp%nnr )
|
|
!
|
|
INTEGER :: i, j, k, ir, ir_end, ip, index0
|
|
REAL(DP) :: inv_nr1, inv_nr2, inv_nr3
|
|
REAL(DP) :: r(3), s(3)
|
|
!
|
|
inv_nr1 = 1.D0 / DBLE( dfftp%nr1 )
|
|
inv_nr2 = 1.D0 / DBLE( dfftp%nr2 )
|
|
inv_nr3 = 1.D0 / DBLE( dfftp%nr3 )
|
|
!
|
|
index0 = 0
|
|
!
|
|
#if defined (__MPI)
|
|
DO i = 1, me_bgrp
|
|
index0 = index0 + dfftp%nr1x*dfftp%nr2x*dfftp%npp(i)
|
|
END DO
|
|
#endif
|
|
!
|
|
#if defined (__MPI)
|
|
ir_end = MIN(nnr,dfftp%nr1x*dfftp%nr2x*dfftp%npp(me_bgrp+1))
|
|
#else
|
|
ir_end = nnr
|
|
#endif
|
|
!
|
|
DO ir = 1, ir_end
|
|
!
|
|
! ... three dimensional indexes
|
|
!
|
|
i = index0 + ir - 1
|
|
k = i / (dfftp%nr1x*dfftp%nr2x)
|
|
i = i - (dfftp%nr1x*dfftp%nr2x)*k
|
|
j = i / dfftp%nr1x
|
|
i = i - dfftp%nr1x*j
|
|
!
|
|
DO ip = 1, 3
|
|
r(ip) = DBLE( i )*inv_nr1*at(ip,1) + &
|
|
DBLE( j )*inv_nr2*at(ip,2) + &
|
|
DBLE( k )*inv_nr3*at(ip,3)
|
|
END DO
|
|
!
|
|
r(:) = r(:) - pos(:)
|
|
!
|
|
! ... minimum image convention
|
|
!
|
|
CALL cryst_to_cart( 1, r, bg, -1 )
|
|
!
|
|
r(:) = r(:) - ANINT( r(:) )
|
|
!
|
|
CALL cryst_to_cart( 1, r, at, 1 )
|
|
!
|
|
distance(:,ir) = r(:)
|
|
!
|
|
END DO
|
|
!
|
|
distance = distance * alat
|
|
!
|
|
RETURN
|
|
!
|
|
!----------------------------------------------------------------------
|
|
END SUBROUTINE generate_distance
|
|
!----------------------------------------------------------------------
|
|
!=----------------------------------------------------------------------=!
|
|
END MODULE generate_function
|
|
!=----------------------------------------------------------------------=!
|
|
|
|
|