mirror of https://gitlab.com/QEF/q-e.git
84 lines
3.1 KiB
Fortran
84 lines
3.1 KiB
Fortran
!
|
|
! Copyright (C) 2004 Axel Kohlmeyer
|
|
! 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 .
|
|
|
|
! This file holds gaussian cube generation subroutines.
|
|
! Adapted by Axel Kohlmeyer from xsf.f90.
|
|
! updated by Axel Kohlmeyer on Sep 27, 2004.
|
|
! updated by PG on Sep. 15, 2005 to account for the case in which
|
|
! nr1x,nr2x,nr3x (the physical dimensions of array rho) differ from
|
|
! nr1, nr2, nr3 (the true dimensions)
|
|
!
|
|
|
|
! -------------------------------------------------------------------
|
|
! this routine writes a gaussian 98 like formatted cubefile.
|
|
! atoms outside the supercell are wrapped back according to PBC.
|
|
! plain dumping of the data. no re-gridding or transformation to an
|
|
! orthorhombic box (needed for most .cube aware programs :-/).
|
|
! -------------------------------------------------------------------
|
|
SUBROUTINE write_cubefile ( alat, at, bg, nat, tau, atm, ityp, rho, &
|
|
nr1, nr2, nr3, nr1x, nr2x, nr3x, ounit )
|
|
|
|
USE kinds, ONLY : DP
|
|
|
|
IMPLICIT NONE
|
|
INTEGER :: nat, ityp(nat), ounit,nr1, nr2, nr3, nr1x, nr2x, nr3x
|
|
CHARACTER(len=3) :: atm(*)
|
|
real(DP) :: alat, tau(3,nat), at(3,3), bg(3,3), rho(nr1x,nr2x,nr3x)
|
|
|
|
! --
|
|
INTEGER :: i, nt, i1, i2, i3, at_num
|
|
INTEGER, EXTERNAL:: atomic_number
|
|
real(DP) :: at_chrg, tpos(3), inpos(3)
|
|
|
|
!C WRITE A FORMATTED 'DENSITY-STYLE' CUBEFILE VERY SIMILAR
|
|
!C TO THOSE CREATED BY THE GAUSSIAN PROGRAM OR THE CUBEGEN UTILITY.
|
|
!C THE FORMAT IS AS FOLLOWS (LAST CHECKED AGAINST GAUSSIAN 98):
|
|
!C
|
|
!C LINE FORMAT CONTENTS
|
|
!C ===============================================================
|
|
!C 1 A TITLE
|
|
!C 2 A DESCRIPTION OF PROPERTY STORED IN CUBEFILE
|
|
!C 3 I5,3F12.6 #ATOMS, X-,Y-,Z-COORDINATES OF ORIGIN
|
|
!C 4-6 I5,3F12.6 #GRIDPOINTS, INCREMENT VECTOR
|
|
!C #ATOMS LINES OF ATOM COORDINATES:
|
|
!C ... I5,4F12.6 ATOM NUMBER, CHARGE, X-,Y-,Z-COORDINATE
|
|
!C REST: 6E13.5 CUBE DATA
|
|
!C
|
|
!C ALL COORDINATES ARE GIVEN IN ATOMIC UNITS.
|
|
|
|
WRITE(ounit,*) 'Cubfile created from PWScf calculation'
|
|
WRITE(ounit,*) ' Total SCF Density'
|
|
! origin is forced to (0.0,0.0,0.0)
|
|
WRITE(ounit,'(I5,3F12.6)') nat, 0.0d0, 0.0d0, 0.0d0
|
|
WRITE(ounit,'(I5,3F12.6)') nr1, (alat*at(i,1)/dble(nr1),i=1,3)
|
|
WRITE(ounit,'(I5,3F12.6)') nr2, (alat*at(i,2)/dble(nr2),i=1,3)
|
|
WRITE(ounit,'(I5,3F12.6)') nr3, (alat*at(i,3)/dble(nr3),i=1,3)
|
|
|
|
DO i=1,nat
|
|
nt = ityp(i)
|
|
! find atomic number for this atom.
|
|
at_num = atomic_number(trim(atm(nt)))
|
|
at_chrg= dble(at_num)
|
|
! at_chrg could be alternatively set to valence charge
|
|
! positions are in cartesian coordinates and a.u.
|
|
!
|
|
! wrap coordinates back into cell.
|
|
tpos = matmul( transpose(bg), tau(:,i) )
|
|
tpos = tpos - nint(tpos - 0.5d0)
|
|
inpos = alat * matmul( at, tpos )
|
|
WRITE(ounit,'(I5,5F12.6)') at_num, at_chrg, inpos
|
|
ENDDO
|
|
|
|
DO i1=1,nr1
|
|
DO i2=1,nr2
|
|
WRITE(ounit,'(6E13.5)') (rho(i1,i2,i3),i3=1,nr3)
|
|
ENDDO
|
|
ENDDO
|
|
RETURN
|
|
END SUBROUTINE write_cubefile
|
|
|