mirror of https://gitlab.com/QEF/q-e.git
310 lines
8.0 KiB
Fortran
310 lines
8.0 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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! AB INITIO COSTANT PRESSURE MOLECULAR DYNAMICS
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! ----------------------------------------------
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! Car-Parrinello Parallel Program
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! Carlo Cavazzoni - Gerardo Ballabio
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! SISSA, Trieste, Italy - 1997-99
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! Last modified: Fri Oct 8 15:46:10 MDT; 1999
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! ----------------------------------------------
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! BEGIN manual
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!
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! SUBROUTINE miller2nxh(i,j,k,n1h,n2h,n3h,nr1,nr2,nr3)
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! SUBROUTINE miller2inxh(i,j,k,in1h,in2h,in3h,nr1,nr2,nr3)
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! SUBROUTINE miller2indx(i,j,k,ind1,ind2,ind3,nr1,nr2,nr3)
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! SUBROUTINE inxh2miller(in1h,in2h,in3h,i,j,k,nr1,nr2,nr3)
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! SUBROUTINE inxh2nxh(in1h,in2h,in3h,n1h,n2h,n3h,nr1,nr2,nr3)
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! SUBROUTINE inxh2indx(in1h,in2h,in3h,ind1,ind2,ind3,nr1,nr2,nr3)
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! ----------------------------------------------
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! these routines perform conversions between Miller indices and matrix
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! indices. We use two sets of matrix indices, that we label
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! n1h,n2h,n3h and in1h,in2h,in3h respectively. Miller indices are
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! labelled i,j,k
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! allowed ranges for Miller indices: -nr1<i<nr1, -nr2<j<nr2, -nr3<k<nr3
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! transformations:
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! n1h = i+1, i>=0 n2h = j+1, j>=0 n3h = k+1, k>=0
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! i+1+nr1, i<0 j+1+nr2, j<0 k+1+nr3, k<0
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! n1h,n2h,n3h range from 1 to nr1,nr2,nr3 respectively. Indices derived
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! from different Miller indices do not overlap as long as abs(i)<nr1/2,
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! abs(j)<nr2/2, abs(k)<nr3/2
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! in1h = i+1, i>=0 in2h = j+1, j>=0 in3h = k+1, k>=0
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! -i+nr1, i<0 -j+nr2, j<0 -k+nr3, k<0
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! in1h,in2h,in3h range from 1 to 2*nr1-1, 2*nr2-1, 2*nr3-1
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! respectively. There is 1-to-1 correspondence with Miller indices
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! n1h,n2h,n3h indices are used for Fourier transforms. The mapping from
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! Miller indices to n1h,n2h,n3h introduces a factor exp(m*2*pi*i)=1 in
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! the Fourier transform
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! ----------------------------------------------
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! END manual
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! ----------------------------------------------
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! ----------------------------------------------
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SUBROUTINE miller2nxh(i,j,k,n1h,n2h,n3h,nr1,nr2,nr3)
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! convert Miller indices to n1h, n2h, n3h ones
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! ----------------------------------------------
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IMPLICIT NONE
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! declare subroutine arguments
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INTEGER, INTENT(IN) :: i,j,k
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INTEGER, INTENT(OUT) :: n1h,n2h,n3h
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INTEGER, INTENT(IN) :: nr1,nr2,nr3
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! end of declarations
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! ----------------------------------------------
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IF (i .GE. 0) THEN
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n1h = i+1
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ELSE
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n1h = i+1+nr1
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END IF
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IF (j .GE. 0) THEN
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n2h = j+1
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ELSE
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n2h = j+1+nr2
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END IF
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IF (k .GE. 0) THEN
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n3h = k+1
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ELSE
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n3h = k+1+nr3
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END IF
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RETURN
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END
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! ----------------------------------------------
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! ----------------------------------------------
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SUBROUTINE miller2inxh(i,j,k,in1h,in2h,in3h,nr1,nr2,nr3)
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! convert Miller indices to in1h, in2h, in3h ones
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! ----------------------------------------------
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IMPLICIT NONE
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! declare subroutine arguments
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INTEGER, INTENT(IN) :: i,j,k
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INTEGER, INTENT(OUT) :: in1h,in2h,in3h
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INTEGER, INTENT(IN) :: nr1,nr2,nr3
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! end of declarations
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! ----------------------------------------------
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IF (i .GE. 0) THEN
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in1h = i+1
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ELSE
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in1h = -i+nr1
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END IF
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IF (j .GE. 0) THEN
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in2h = j+1
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ELSE
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in2h = -j+nr2
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END IF
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IF (k .GE. 0) THEN
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in3h = k+1
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ELSE
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in3h = -k+nr3
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END IF
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RETURN
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END
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! ----------------------------------------------
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! ----------------------------------------------
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SUBROUTINE miller2indx(i,j,k,ind1,ind2,ind3,nr1,nr2,nr3)
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! convert Miller indices to n1h, n2h, n3h ones for the opposite G-point
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! (by convention we call them ind1, ind2. ind3)
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! ----------------------------------------------
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IMPLICIT NONE
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! declare subroutine arguments
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INTEGER, INTENT(IN) :: i,j,k
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INTEGER, INTENT(OUT) :: ind1,ind2,ind3
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INTEGER, INTENT(IN) :: nr1,nr2,nr3
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! end of declarations
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! ----------------------------------------------
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IF (i .LE. 0) THEN
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ind1 = -i+1
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ELSE
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ind1 = -i+1+nr1
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END IF
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IF (j .LE. 0) THEN
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ind2 = -j+1
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ELSE
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ind2 = -j+1+nr2
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END IF
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IF (k .LE. 0) THEN
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ind3 = -k+1
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ELSE
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ind3 = -k+1+nr3
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END IF
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RETURN
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END
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! ----------------------------------------------
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! ----------------------------------------------
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SUBROUTINE inxh2miller(in1h,in2h,in3h,i,j,k,nr1,nr2,nr3)
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! convert in1h, in2h, in3h indices to Miller ones
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! ----------------------------------------------
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IMPLICIT NONE
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! declare subroutine arguments
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INTEGER, INTENT(OUT) :: i,j,k
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INTEGER, INTENT(IN) :: in1h,in2h,in3h
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INTEGER, INTENT(IN) :: nr1,nr2,nr3
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! end of declarations
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! ----------------------------------------------
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IF (in1h .LE. nr1) THEN
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i = in1h-1
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ELSE
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i = -in1h+nr1
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END IF
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IF (in2h .LE. nr2) THEN
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j = in2h-1
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ELSE
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j = -in2h+nr2
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END IF
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IF (in3h .LE. nr3) THEN
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k = in3h-1
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ELSE
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k = -in3h+nr3
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END IF
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RETURN
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END
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! ----------------------------------------------
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! ----------------------------------------------
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SUBROUTINE inxh2nxh(in1h,in2h,in3h,n1h,n2h,n3h,nr1,nr2,nr3)
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! convert in1h, in2h, in3h indices to n1h, n2h, n3h ones
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! ----------------------------------------------
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IMPLICIT NONE
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! declare subroutine arguments
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INTEGER, INTENT(OUT) :: n1h,n2h,n3h
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INTEGER, INTENT(IN) :: in1h,in2h,in3h
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INTEGER, INTENT(IN) :: nr1,nr2,nr3
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! end of declarations
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! ----------------------------------------------
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IF (in1h .LE. nr1) THEN
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n1h = in1h
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ELSE
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n1h = -in1h+1+2*nr1
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END IF
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IF (in2h .LE. nr2) THEN
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n2h = in2h
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ELSE
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n2h = -in2h+1+2*nr2
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END IF
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IF (in3h .LE. nr3) THEN
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n3h = in3h
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ELSE
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n3h = -in3h+1+2*nr3
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END IF
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RETURN
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END
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! ----------------------------------------------
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! ----------------------------------------------
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SUBROUTINE inxh2indx(in1h,in2h,in3h,ind1,ind2,ind3,nr1,nr2,nr3)
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! convert in1h, in2h, in3h indices to n1h, n2h, n3h ones for the
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! opposite G-point (which we call ind1, ind2. ind3)
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! ----------------------------------------------
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IMPLICIT NONE
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! declare subroutine arguments
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INTEGER, INTENT(OUT) :: ind1,ind2,ind3
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INTEGER, INTENT(IN) :: in1h,in2h,in3h
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INTEGER, INTENT(IN) :: nr1,nr2,nr3
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! end of declarations
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! ----------------------------------------------
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IF (in1h .EQ. 1) THEN
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ind1 = 1
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ELSE IF (in1h .LE. nr1) THEN
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ind1 = 2-in1h+nr1
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ELSE
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ind1 = in1h-nr1+1
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END IF
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IF (in2h .EQ. 1) THEN
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ind2 = 1
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ELSE IF (in2h .LE. nr2) THEN
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ind2 = 2-in2h+nr2
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ELSE
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ind2 = in2h-nr2+1
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END IF
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IF (in3h .EQ. 1) THEN
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ind3 = 1
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ELSE IF (in3h .LE. nr3) THEN
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ind3 = 2-in3h+nr3
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ELSE
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ind3 = in3h-nr3+1
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END IF
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RETURN
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END
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! ----------------------------------------------
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! ----------------------------------------------
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FUNCTION miller2gsq(i,j,k,b1,b2,b3)
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! calculate squared modulus of G
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! ----------------------------------------------
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USE kinds
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IMPLICIT NONE
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REAL(dbl) miller2gsq
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! declare subroutine arguments
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INTEGER i,j,k
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REAL(dbl) b1(3), b2(3), b3(3)
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! declare other variables
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REAL(dbl) gsq
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! end of declarations
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! ----------------------------------------------
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gsq = ( REAL(i)*b1(1) + REAL(j)*b2(1) + REAL(k)*b3(1) ) ** 2
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gsq = gsq + ( REAL(i)*b1(2) + REAL(j)*b2(2) + REAL(k)*b3(2) ) ** 2
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gsq = gsq + ( REAL(i)*b1(3) + REAL(j)*b2(3) + REAL(k)*b3(3) ) ** 2
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miller2gsq = gsq
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RETURN
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END
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