mirror of https://gitlab.com/QEF/q-e.git
1172 lines
35 KiB
Fortran
1172 lines
35 KiB
Fortran
!
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! Copyright (C) 2001-2008 Quantum-ESPRESSO 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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!-----------------------------------------------------------------------
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SUBROUTINE chdens (filplot,plot_num)
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!-----------------------------------------------------------------------
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! Writes the charge density (or potential, or polarisation)
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! into a file format suitable for plotting
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!-----------------------------------------------------------------------
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!
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! DESCRIPTION of the INPUT: see file INPUT_PP in Docs/
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!
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#include "f_defs.h"
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USE io_global, ONLY : stdout, ionode, ionode_id
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USE mp_global, ONLY : nproc_pool
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USE mp, ONLY : mp_bcast
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USE parameters, ONLY : ntypx
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USE constants, ONLY : pi, fpi
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USE cell_base
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USE ions_base, ONLY : nat, ityp, atm, ntyp => nsp, tau, zv
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USE lsda_mod, ONLY: nspin
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USE gvect
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USE gsmooth
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USE wavefunctions_module, ONLY: psic
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USE io_files, ONLY: nd_nmbr
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USE fft_base, ONLY: grid_scatter
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USE printout_base, ONLY: title
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implicit none
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character (len=256), INTENT(in) :: filplot
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!
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! If plot_num=-1 the dimensions and structural data are read from the charge
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! or potential file, otherwise it uses the data already read from
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! the files in outdir.
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!
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INTEGER, INTENT(IN) :: plot_num
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!
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integer, parameter :: nfilemax = 7
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! maximum number of files with charge
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integer :: ounit, iflag, ios, ipol, nfile, ifile, nx, ny, nz, &
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na, ir, i, j, ig, output_format, idum
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real(DP) :: e1(3), e2(3), e3(3), x0 (3), radius, m1, m2, m3, &
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weight (nfilemax), epsilon
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real(DP), allocatable :: aux(:)
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character (len=256) :: fileout, filename (nfilemax)
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character (len=13), dimension(0:6) :: formatname = &
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(/ 'gnuplot ', &
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'contour.x ', &
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'plotrho.x ', &
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'XCrySDen ', &
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'gOpenMol ', &
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'XCrySDen ', &
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'Gaussian cube' /)
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character (len=20), dimension(0:4) :: plotname = &
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(/ '1D spherical average', &
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'1D along a line ', &
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'2D contour ', &
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'3D ', &
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'2D polar on a sphere'/)
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real(DP) :: celldms (6), gcutmsa, duals, ecuts, zvs(ntypx), ats(3,3)
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real(DP), allocatable :: taus (:,:), rhor(:), rhos(:)
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integer :: ibravs, nrx1sa, nrx2sa, nrx3sa, nr1sa, nr2sa, nr3sa, &
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ntyps, nats
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integer, allocatable :: ityps (:)
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character (len=3) :: atms(ntypx)
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character (len=256) :: filepp(nfilemax)
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real(DP) :: rhodum, rhotot
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complex(DP), allocatable:: rhog (:)
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! rho or polarization in G space
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logical :: fast3d
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namelist /plot/ &
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nfile, filepp, weight, iflag, e1, e2, e3, nx, ny, nz, x0, &
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radius, output_format, fileout
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!
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! set the DEFAULT values
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!
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nfile = 1
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filepp(1) = filplot
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weight(1) = 1.0d0
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iflag = 0
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radius = 1.0d0
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output_format = -1
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fileout = ' '
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e1(:) = 0.d0
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e2(:) = 0.d0
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e3(:) = 0.d0
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x0(:) = 0.d0
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nx = 0
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ny = 0
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nz = 0
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!
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! read and check input data
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!
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! reading the namelist 'plot'
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!
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if (ionode) read (5, plot, iostat = ios)
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!
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CALL mp_bcast( ios, ionode_id )
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CALL mp_bcast( nfile, ionode_id )
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if (ios /= 0) then
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if (nfile > nfilemax) then
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! if this happens the reading of the namelist will fail
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! tell to user why
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call infomsg('chdens ', 'nfile is too large, exiting')
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else
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call infomsg ('chdens', 'namelist plot not found or invalid, exiting')
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endif
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return
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end if
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CALL mp_bcast( filepp, ionode_id )
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CALL mp_bcast( weight, ionode_id )
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CALL mp_bcast( iflag, ionode_id )
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CALL mp_bcast( radius, ionode_id )
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CALL mp_bcast( output_format, ionode_id )
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CALL mp_bcast( fileout, ionode_id )
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CALL mp_bcast( e1, ionode_id )
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CALL mp_bcast( e2, ionode_id )
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CALL mp_bcast( e3, ionode_id )
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CALL mp_bcast( x0, ionode_id )
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CALL mp_bcast( nx, ionode_id )
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CALL mp_bcast( ny, ionode_id )
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CALL mp_bcast( nz, ionode_id )
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if (output_format == -1 .or. iflag == -1) then
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call infomsg ('chdens', 'output format not set, exiting' )
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return
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end if
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!
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! check for number of files
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!
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if (nfile < 1 .or. nfile > nfilemax) &
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call errore ('chdens ', 'nfile is wrong ', 1)
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! check for iflag
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if (iflag <= 1) then
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! 1D plot : check variables
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if (e1(1)**2 + e1(2)**2 + e1(3)**2 < 1d-6) &
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call errore ('chdens', 'missing e1 vector', 1)
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if (nx <= 0 ) call errore ('chdens', 'wrong nx', 1)
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else if (iflag == 2) then
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! 2D plot : check variables
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if (e1(1)**2 + e1(2)**2 + e1(3)**2 < 1d-6 .or. &
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e2(1)**2 + e2(2)**2 + e2(3)**2 < 1d-6) &
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call errore ('chdens', 'missing e1/e2 vectors', 1)
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if (abs(e1(1)*e2(1) + e1(2)*e2(2) + e1(3)*e2(3)) > 1d-6) &
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call errore ('chdens', 'e1 and e2 are not orthogonal', 1)
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if (nx <= 0 .or. ny <= 0 ) call errore ('chdens', 'wrong nx/ny', 2)
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else if (iflag == 3) then
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! 3D plot : check variables
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if ( abs(e1(1)*e2(1) + e1(2)*e2(2) + e1(3)*e2(3)) > 1d-6 .or. &
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abs(e1(1)*e3(1) + e1(2)*e3(2) + e1(3)*e3(3)) > 1d-6 .or. &
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abs(e2(1)*e3(1) + e2(2)*e3(2) + e2(3)*e3(3)) > 1d-6 ) &
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call errore ('chdens', 'e1, e2, e3 are not orthogonal', 1)
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if ((iflag.eq.3) .and.(output_format < 3 .or. output_format > 6)) &
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call errore ('chdens', 'incompatible iflag/output_format', 1)
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if ((iflag.ne.3) .and. ((output_format == 5) .or. (output_format == 6))) &
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call errore ('chdens', 'output_format=5/6, iflag<>3', 1)
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else if (iflag == 4) then
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if (nx <= 0 .or. ny <= 0 ) call errore ('chdens', 'wrong nx/ny', 4)
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else
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call errore ('chdens', 'iflag not implemented', 1)
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endif
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!
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! Read the header and allocate objects
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!
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IF (plot_num==-1) then
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IF (ionode) &
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CALL read_io_header(filepp (1), title, nrx1, nrx2, nrx3, nr1, nr2, &
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nr3, nat, ntyp, ibrav, celldm, at, gcutm, dual, ecutwfc, &
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idum )
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CALL mp_bcast( title, ionode_id )
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CALL mp_bcast( nrx1, ionode_id )
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CALL mp_bcast( nrx2, ionode_id )
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CALL mp_bcast( nrx3, ionode_id )
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CALL mp_bcast( nr1, ionode_id )
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CALL mp_bcast( nr2, ionode_id )
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CALL mp_bcast( nr3, ionode_id )
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CALL mp_bcast( nat, ionode_id )
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CALL mp_bcast( ntyp, ionode_id )
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CALL mp_bcast( ibrav, ionode_id )
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CALL mp_bcast( celldm, ionode_id )
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CALL mp_bcast( at, ionode_id )
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CALL mp_bcast( gcutm, ionode_id )
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CALL mp_bcast( dual, ionode_id )
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CALL mp_bcast( ecutwfc, ionode_id )
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!
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! ... see comment above
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!
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allocate(tau (3, nat))
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allocate(ityp(nat))
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!
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call latgen (ibrav, celldm, at(1,1), at(1,2), at(1,3), omega )
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alat = celldm (1) ! define alat
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at = at / alat ! bring at in units of alat
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tpiba = 2.d0 * pi / alat
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tpiba2 = tpiba**2
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doublegrid = dual.gt.4.0d0
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if (doublegrid) then
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gcutms = 4.d0 * ecutwfc / tpiba2
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else
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gcutms = gcutm
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endif
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nspin = 1
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call recips (at(1,1), at(1,2), at(1,3), bg(1,1), bg(1,2), bg(1,3) )
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call volume (alat, at(1,1), at(1,2), at(1,3), omega)
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call set_fft_dim
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END IF
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ALLOCATE (rhor(nrx1*nrx2*nrx3))
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ALLOCATE (rhos(nrx1*nrx2*nrx3))
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ALLOCATE (taus( 3 , nat))
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ALLOCATE (ityps( nat))
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!
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rhor (:) = 0.0_DP
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!
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! Read files, verify consistency
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! Note that only rho is read; all other quantities are discarded
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!
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do ifile = 1, nfile
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!
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call plot_io (filepp (ifile), title, nrx1sa, nrx2sa, nrx3sa, &
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nr1sa, nr2sa, nr3sa, nats, ntyps, ibravs, celldms, ats, gcutmsa, &
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duals, ecuts, idum, atms, ityps, zvs, taus, rhos, - 1)
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IF (ifile==1.and.plot_num==-1) THEN
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atm=atms
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ityp=ityps
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zv=zvs
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tau=taus
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ENDIF
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!
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if (nats.gt.nat) call errore ('chdens', 'wrong file order? ', 1)
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if (nrx1.ne.nrx1sa.or.nrx2.ne.nrx2sa) call &
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errore ('chdens', 'incompatible nrx1 or nrx2', 1)
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if (nr1.ne.nr1sa.or.nr2.ne.nr2sa.or.nr3.ne.nr3sa) call &
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errore ('chdens', 'incompatible nr1 or nr2 or nr3', 1)
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if (ibravs.ne.ibrav) call errore ('chdens', 'incompatible ibrav', 1)
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if (abs(gcutmsa-gcutm)>1.d-8.or.abs(duals-dual)>1.d-8.or.&
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abs(ecuts-ecutwfc)>1.d-8) &
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call errore ('chdens', 'incompatible gcutm or dual or ecut', 1)
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do i = 1, 6
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if (abs( celldm (i)-celldms (i) ) .gt. 1.0d-7 ) call errore &
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('chdens', 'incompatible celldm', 1)
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enddo
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!
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rhor (:) = rhor (:) + weight (ifile) * rhos (:)
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enddo
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DEALLOCATE (ityps)
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DEALLOCATE (taus)
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DEALLOCATE (rhos)
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!
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! open output file, i.e., "fileout"
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!
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if (ionode) then
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if (fileout /= ' ') then
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ounit = 1
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open (unit=ounit, file=fileout, form='formatted', status='unknown')
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WRITE( stdout, '(/5x,"Writing data to be plotted to file ",a)') &
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TRIM(fileout)
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else
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ounit = 6
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endif
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endif
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!
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! At this point we start the calculations, first we normalize the
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! vectors defining the plotting region.
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! If these vectors have 0 length, replace them with crystal axis
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!
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m1 = sqrt (e1 (1)**2 + e1 (2)**2 + e1 (3)**2)
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if (abs(m1) < 1.d-6) then
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e1 (:) = at(:,1)
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m1 = sqrt (e1 (1)**2 + e1 (2)**2 + e1 (3)**2)
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end if
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e1 (:) = e1 (:) / m1
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!
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m2 = sqrt (e2 (1)**2 + e2 (2)**2 + e2 (3)**2)
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if (abs(m2) < 1.d-6) then
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e2 (:) = at(:,2)
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m2 = sqrt (e2 (1)**2 + e2 (2)**2 + e2 (3)**2)
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end if
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e2 (:) = e2 (:) / m2
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!
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m3 = sqrt (e3 (1)**2 + e3 (2)**2 + e3 (3)**2)
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if (abs(m3) < 1.d-6) then
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e3 (:) = at(:,3)
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m3 = sqrt (e3 (1)**2 + e3 (2)**2 + e3 (3)**2)
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end if
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e3 (:) = e3 (:) / m3
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!
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! are vectors defining the plotting region aligned along xyz ?
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!
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fast3d = ( e1(2) == 0.d0 .and. e1(3) == 0.d0) .and. &
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( e2(1) == 0.d0 .and. e2(3) == 0.d0) .and. &
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( e3(1) == 0.d0 .and. e3(2) == 0.d0)
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!
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! are crystal axis aligned along xyz ?
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!
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fast3d = fast3d .and. &
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( at(2,1) == 0.d0 .and. at(3,1) == 0.d0) .and. &
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( at(1,2) == 0.d0 .and. at(3,2) == 0.d0) .and. &
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( at(1,3) == 0.d0 .and. at(2,3) == 0.d0)
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!
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! Initialise FFT for rho(r) => rho(G) conversion if needed
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!
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IF (.NOT. ( iflag == 3 .AND. ( output_format == 5 .OR. &
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output_format == 6 .OR. &
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fast3d ) ) ) THEN
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if (plot_num==-1) then
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!
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! nproc_pool=1
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!
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call allocate_fft()
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!
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! and rebuild G-vectors in reciprocal space
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!
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call ggen()
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!
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! here we compute the fourier components of the quantity to plot
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!
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endif
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#ifdef __PARA
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allocate(aux(nrxx))
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call grid_scatter(rhor, aux)
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psic(:) = CMPLX (aux(:), 0.d0)
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deallocate(aux)
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#else
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psic(:) = CMPLX (rhor(:), 0.d0)
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#endif
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call cft3 (psic, nr1, nr2, nr3, nrx1, nrx2, nrx3, -1)
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!
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! we store the fourier components in the array rhog
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!
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allocate (rhog( ngm))
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rhog (:) = psic (nl (:) )
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!
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END IF
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!
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! And now the plot (rhog in G-space, rhor in real space)
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!
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if (iflag <= 1) then
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call plot_1d (nx, m1, x0, e1, ngm, g, rhog, alat, iflag, ounit)
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elseif (iflag == 2) then
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call plot_2d (nx, ny, m1, m2, x0, e1, e2, ngm, g, rhog, alat, &
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at, nat, tau, atm, ityp, output_format, ounit)
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if (output_format == 2.and.ionode) then
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write (ounit, '(i4)') nat
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write (ounit, '(3f8.4,i3)') ( (tau(ipol,na), ipol=1,3), 1, na=1,nat)
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write (ounit, '(f10.6)') celldm (1)
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write (ounit, '(3(3f12.6/))') at
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endif
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elseif (iflag == 3) then
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if (output_format == 4.and.ionode) then
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! gopenmol wants the coordinates in a separate file
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if (fileout /= ' ') then
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open (unit = ounit+1, file = trim(fileout)//'.xyz', &
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form = 'formatted', status = 'unknown')
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WRITE( stdout, '(5x,"Writing coordinates to file ",a)') &
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trim(fileout)//'.xyz'
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else
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open (unit = ounit+1, file = 'coord.xyz', &
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form = 'formatted', status = 'unknown')
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WRITE( stdout, '("Writing coordinates to file coord.xyz")')
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end if
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endif
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if (output_format == 5.and.ionode) then
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!
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! XCRYSDEN FORMAT
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!
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call xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
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call xsf_fast_datagrid_3d &
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(rhor, nr1, nr2, nr3, nrx1, nrx2, nrx3, at, alat, ounit)
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elseif (output_format == 6.and.ionode ) then
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!
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! GAUSSIAN CUBE FORMAT
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!
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call write_cubefile (alat, at, bg, nat, tau, atm, ityp, rhor, &
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nr1, nr2, nr3, nrx1, nrx2, nrx3, ounit)
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else
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!
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! GOPENMOL FORMAT
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!
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if (ionode) then
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!
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if (fast3d) then
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call plot_fast (celldm (1), at, nat, tau, atm, ityp, &
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nrx1, nrx2, nrx3, nr1, nr2, nr3, rhor, &
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bg, m1, m2, m3, x0, e1, e2, e3, output_format, ounit, &
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rhotot)
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else
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if (nx<=0 .or. ny <=0 .or. nz <=0) &
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call errore("chdens","nx,ny,nz, required",1)
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call plot_3d (celldm (1), at, nat, tau, atm, ityp, ngm, g, rhog,&
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nx, ny, nz, m1, m2, m3, x0, e1, e2, e3, output_format, &
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ounit, rhotot)
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end if
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!
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end if
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end if
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|
elseif (iflag == 4) then
|
|
radius = radius / alat
|
|
call plot_2ds (nx, ny, radius, ngm, g, rhog, output_format, ounit)
|
|
else
|
|
|
|
call errore ('chdens', 'wrong iflag', 1)
|
|
|
|
endif
|
|
!
|
|
write(stdout, '(5x,"Plot Type: ",a," Output format: ",a)') &
|
|
plotname(iflag), formatname(output_format)
|
|
!
|
|
if (allocated(rhog)) deallocate(rhog)
|
|
deallocate(rhor)
|
|
deallocate(tau)
|
|
deallocate(ityp)
|
|
|
|
end SUBROUTINE chdens
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
subroutine plot_1d (nx, m1, x0, e, ngm, g, rhog, alat, iflag, ounit)
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
USE kinds, only : DP
|
|
use constants, only: pi
|
|
USE io_global, only : stdout, ionode
|
|
USE mp_global, ONLY : intra_pool_comm
|
|
USE mp, ONLY : mp_sum
|
|
|
|
implicit none
|
|
integer :: nx, ngm, iflag, ounit
|
|
! number of points along the line
|
|
! number of G vectors
|
|
! type of plot
|
|
! output unit
|
|
|
|
real(DP) :: e (3), x0 (3), m1, alat, g (3, ngm)
|
|
! vector defining the line
|
|
! origin of the line
|
|
! modulus of e
|
|
! lattice parameter
|
|
! G-vectors
|
|
|
|
complex(DP) :: rhog (ngm)
|
|
! rho or polarization in G space
|
|
integer :: i, ig
|
|
real(DP) :: rhomin, rhomax, rhoint, rhoim, xi, yi, zi, deltax, arg, gr, gg
|
|
! minimum value of the charge
|
|
! maximum value of the charge
|
|
! integrated charge
|
|
! integrated imaginary charge
|
|
! coordinates of a 3D point
|
|
! steps along the line
|
|
! the argument of the exponential
|
|
! |G|*|r|
|
|
|
|
complex(DP) :: rho0g, carica (nx)
|
|
|
|
deltax = m1 / (nx - 1)
|
|
carica(:) = (0.d0,0.d0)
|
|
if (iflag == 1) then
|
|
do i = 1, nx
|
|
xi = x0 (1) + (i - 1) * deltax * e (1)
|
|
yi = x0 (2) + (i - 1) * deltax * e (2)
|
|
zi = x0 (3) + (i - 1) * deltax * e (3)
|
|
!
|
|
! for each point we compute the charge from the Fourier components
|
|
!
|
|
do ig = 1, ngm
|
|
!
|
|
! NB: G are in 2pi/alat units, r are in alat units
|
|
!
|
|
arg = 2.d0 * pi * ( xi*g(1,ig) + yi*g(2,ig) + zi*g(3,ig) )
|
|
carica(i) = carica(i) + rhog (ig) * CMPLX(cos(arg),sin(arg))
|
|
enddo
|
|
enddo
|
|
else if (iflag == 0) then
|
|
!
|
|
! spherically averaged charge: rho0(|r|) = int rho(r) dOmega
|
|
! rho0(r) = 4pi \sum_G rho(G) j_0(|G||r|)
|
|
!
|
|
! G =0 term
|
|
gg=SQRT(g(1,1)**2+g(2,1)**2+g(3,1)**2)
|
|
if (gg<1.d-10) then
|
|
do i = 1, nx
|
|
carica (i) = 4.d0 * pi * rhog (1)
|
|
enddo
|
|
endif
|
|
! G!=0 terms
|
|
do ig = 2, ngm
|
|
arg = 2.d0 * pi * ( x0(1)*g(1,ig) + x0(2)*g(2,ig) + x0(3)*g(3,ig) )
|
|
! This displaces the origin into x0
|
|
rho0g = rhog (ig) * CMPLX(cos(arg),sin(arg))
|
|
! r =0 term
|
|
carica (1) = carica (1) + 4.d0 * pi * rho0g
|
|
! r!=0 terms
|
|
do i = 2, nx
|
|
gr = 2.d0 * pi * sqrt(g(1,ig)**2 + g(2,ig)**2 + g(3,ig)**2) * &
|
|
(i-1) * deltax
|
|
carica (i) = carica (i) + 4.d0 * pi * rho0g * sin (gr) / gr
|
|
enddo
|
|
|
|
enddo
|
|
else
|
|
call errore ('plot_1d', ' bad type of plot', 1)
|
|
endif
|
|
call mp_sum( carica, intra_pool_comm )
|
|
!
|
|
! Here we check the value of the resulting charge
|
|
!
|
|
rhomin = 1.0d10
|
|
rhomax = -1.0d10
|
|
|
|
rhoim = 0.d0
|
|
do i = 1, nx
|
|
rhomin = min (rhomin, DBLE (carica (i) ) )
|
|
rhomax = max (rhomax, DBLE (carica (i) ) )
|
|
rhoim = rhoim + abs (AIMAG (carica (i) ) )
|
|
enddo
|
|
|
|
rhoim = rhoim / nx
|
|
write(stdout, '(5x,"Min, Max, imaginary charge: ",3f12.6)') &
|
|
rhomin, rhomax, rhoim
|
|
!
|
|
! we print the charge on output
|
|
!
|
|
if (ionode) then
|
|
if (iflag == 1) then
|
|
do i = 1, nx
|
|
write (ounit, '(2f20.10)') deltax*DBLE(i-1), DBLE(carica(i))
|
|
enddo
|
|
else
|
|
rhoint = 0.d0
|
|
do i = 1, nx
|
|
!
|
|
! simple trapezoidal rule: rhoint=int carica(i) r^2(i) dr
|
|
!
|
|
rhoint = rhoint + DBLE(carica(i)) * (i-1)**2 * (deltax*alat)**3
|
|
write (ounit, '(3f20.10)') deltax*DBLE(i-1), DBLE(carica(i)), rhoint
|
|
enddo
|
|
end if
|
|
end if
|
|
|
|
return
|
|
|
|
end subroutine plot_1d
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
subroutine plot_2d (nx, ny, m1, m2, x0, e1, e2, ngm, g, rhog, alat, &
|
|
at, nat, tau, atm, ityp, output_format, ounit)
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
USE kinds, only : DP
|
|
use constants, only : pi
|
|
use io_global, only : stdout, ionode
|
|
USE mp_global, ONLY : intra_pool_comm
|
|
USE mp, ONLY : mp_sum
|
|
implicit none
|
|
integer :: nx, ny, ngm, nat, ityp (nat), output_format, ounit
|
|
! number of points along x
|
|
! number of points along y
|
|
! number of G vectors
|
|
! number of atoms
|
|
! types of atoms
|
|
! output unit
|
|
! output format
|
|
character(len=3) :: atm(*) ! atomic symbols
|
|
real(DP) :: e1(3), e2(3), x0(3), m1, m2, g(3,ngm), alat, &
|
|
tau(3,nat), at(3,3)
|
|
! vectors e1, e2 defining the plane
|
|
! origin
|
|
! modulus of e1
|
|
! modulus of e2
|
|
! G-vectors
|
|
|
|
complex(DP) :: rhog (ngm)
|
|
! rho or polarization in G space
|
|
integer :: i, j, ig
|
|
|
|
real(DP) :: rhomin, rhomax, rhoim, deltax, deltay
|
|
! minimum value of the charge
|
|
! maximum value of the charge
|
|
! integrated imaginary charge
|
|
! steps along e1
|
|
! steps along e2
|
|
complex(DP), allocatable :: eigx (:), eigy (:), carica(:,:)
|
|
|
|
allocate (eigx( nx))
|
|
allocate (eigy( ny))
|
|
allocate (carica( nx , ny))
|
|
|
|
deltax = m1 / (nx - 1)
|
|
deltay = m2 / (ny - 1)
|
|
|
|
carica(:,:) = (0.d0,0.d0)
|
|
do ig = 1, ngm
|
|
!
|
|
! eigx=exp(iG*e1+iGx0), eigy=(iG*e2)
|
|
! These factors are calculated and stored in order to save CPU time
|
|
!
|
|
do i = 1, nx
|
|
eigx (i) = exp ( (0.d0, 1.d0) * 2.d0 * pi * ( (i - 1) * deltax * &
|
|
(e1(1) * g(1,ig) + e1(2) * g(2,ig) + e1(3) * g(3,ig) ) + &
|
|
(x0 (1) * g(1,ig) + x0 (2) * g(2,ig) + x0 (3) * g(3,ig) ) ) )
|
|
enddo
|
|
do j = 1, ny
|
|
eigy (j) = exp ( (0.d0, 1.d0) * 2.d0 * pi * (j - 1) * deltay * &
|
|
(e2(1) * g(1,ig) + e2(2) * g(2,ig) + e2(3) * g(3,ig) ) )
|
|
enddo
|
|
do j = 1, ny
|
|
do i = 1, nx
|
|
carica (i, j) = carica (i, j) + rhog (ig) * eigx (i) * eigy (j)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
call mp_sum( carica, intra_pool_comm )
|
|
!
|
|
! Here we check the value of the resulting charge
|
|
!
|
|
rhomin = 1.0d10
|
|
rhomax = -1.0d10
|
|
|
|
rhoim = 0.d0
|
|
do i = 1, nx
|
|
do j = 1, ny
|
|
rhomin = min (rhomin, DBLE (carica (i, j) ) )
|
|
rhomax = max (rhomax, DBLE (carica (i, j) ) )
|
|
rhoim = rhoim + abs (AIMAG (carica (i, j) ) )
|
|
enddo
|
|
|
|
enddo
|
|
|
|
rhoim = rhoim / nx / ny
|
|
write(stdout, '(5x,"Min, Max, imaginary charge: ",3f12.6)') &
|
|
rhomin, rhomax, rhoim
|
|
|
|
!
|
|
! and we print the charge on output
|
|
!
|
|
if (ionode) then
|
|
if (output_format == 0) then
|
|
!
|
|
! gnuplot format
|
|
!
|
|
! write(ounit,'(2i6)') nx,ny
|
|
do i = 1, nx
|
|
write (ounit, '(e25.14)') ( DBLE(carica(i,j)), j = 1, ny )
|
|
write (ounit, * )
|
|
enddo
|
|
elseif (output_format == 1) then
|
|
!
|
|
! contour.x format
|
|
!
|
|
write (ounit, '(3i5,2e25.14)') nx, ny, 1, deltax, deltay
|
|
write (ounit, '(4e25.14)') ( ( DBLE(carica(i,j)), j = 1, ny ), i = 1, nx )
|
|
elseif (output_format == 2) then
|
|
!
|
|
! plotrho format
|
|
!
|
|
write (ounit, '(2i4)') nx - 1, ny - 1
|
|
write (ounit, '(8f8.4)') (deltax * (i - 1) , i = 1, nx)
|
|
write (ounit, '(8f8.4)') (deltay * (j - 1) , j = 1, ny)
|
|
write (ounit, '(6e12.4)') ( ( DBLE(carica(i,j)), i = 1, nx ), j = 1, ny )
|
|
write (ounit, '(3f8.4)') x0
|
|
write (ounit, '(3f8.4)') (m1 * e1 (i) , i = 1, 3)
|
|
write (ounit, '(3f8.4)') (m2 * e2 (i) , i = 1, 3)
|
|
|
|
elseif (output_format == 3) then
|
|
!
|
|
! XCRYSDEN's XSF format
|
|
!
|
|
call xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
|
|
call xsf_datagrid_2d (carica, nx, ny, m1, m2, x0, e1, e2, alat, ounit)
|
|
else
|
|
call errore('plot_2d', 'wrong output_format', 1)
|
|
endif
|
|
endif
|
|
|
|
deallocate (carica)
|
|
deallocate (eigy)
|
|
deallocate (eigx)
|
|
return
|
|
end subroutine plot_2d
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
subroutine plot_2ds (nx, ny, x0, ngm, g, rhog, output_format, ounit)
|
|
!-----------------------------------------------------------------------
|
|
USE kinds, only : DP
|
|
use constants, only: pi
|
|
use io_global, only : stdout, ionode
|
|
USE mp_global, ONLY : intra_pool_comm
|
|
USE mp, ONLY : mp_sum
|
|
!
|
|
implicit none
|
|
integer :: nx, ny, ngm, ounit, output_format
|
|
! number of points along x
|
|
! number of points along y
|
|
! number of G vectors
|
|
! output unit
|
|
|
|
real(DP) :: x0, g (3, ngm)
|
|
! radius of the sphere
|
|
! G-vectors
|
|
|
|
complex(DP) :: rhog (ngm)
|
|
! rho or polarization in G space
|
|
integer :: i, j, ig
|
|
|
|
real(DP), allocatable :: r (:,:,:)
|
|
real(DP) :: theta, phi, rhomin, rhomax, rhoim, deltax, deltay
|
|
! the point in space
|
|
! the position on the sphere
|
|
! minimum value of the charge
|
|
! maximum value of the charge
|
|
! integrated imaginary charge
|
|
! steps along e1
|
|
! steps along e2
|
|
complex(DP), allocatable :: carica (:,:)
|
|
complex(DP) :: eig
|
|
|
|
allocate (carica( nx , ny))
|
|
allocate (r (3, nx , ny))
|
|
|
|
deltax = 2.d0 * pi / (nx - 1)
|
|
|
|
deltay = pi / (ny - 1)
|
|
|
|
carica(:,:) = (0.d0,0.d0)
|
|
do j = 1, ny
|
|
do i = 1, nx
|
|
phi = (i - 1) * deltax
|
|
theta = (j - 1) * deltay
|
|
r (1, i, j) = x0 * sin (theta) * cos (phi)
|
|
r (2, i, j) = x0 * sin (theta) * sin (phi)
|
|
r (3, i, j) = x0 * cos (theta)
|
|
enddo
|
|
enddo
|
|
do ig = 1, ngm
|
|
!
|
|
! eigx=exp(iG*e1+iGx0), eigy=(iG*e2)
|
|
! These factors are calculated and stored in order to save CPU time
|
|
!
|
|
do j = 1, ny
|
|
do i = 1, nx
|
|
eig = exp ( (0.d0,1.d0) * 2.d0 * pi * &
|
|
( r(1,i,j)*g(1,ig) + r(2,i,j)*g(2,ig) + r(3,i,j)*g(3,ig) ) )
|
|
carica (i, j) = carica (i, j) + rhog (ig) * eig
|
|
enddo
|
|
enddo
|
|
enddo
|
|
call mp_sum( carica, intra_pool_comm )
|
|
!
|
|
! Here we check the value of the resulting charge
|
|
!
|
|
rhomin = 1.0d10
|
|
rhomax = -1.0d10
|
|
|
|
rhoim = 0.d0
|
|
do i = 1, nx
|
|
do j = 1, ny
|
|
rhomin = min (rhomin, DBLE (carica (i, j) ) )
|
|
rhomax = max (rhomax, DBLE (carica (i, j) ) )
|
|
rhoim = rhoim + abs (AIMAG (carica (i, j) ) )
|
|
enddo
|
|
|
|
enddo
|
|
|
|
rhoim = rhoim / nx / ny
|
|
write(stdout, '(5x,"Min, Max, imaginary charge: ",3f12.6)') &
|
|
rhomin, rhomax, rhoim
|
|
!
|
|
! and we print the charge on output
|
|
!
|
|
if (ionode) then
|
|
if (output_format.eq.0) then
|
|
!
|
|
! gnuplot format
|
|
!
|
|
write (ounit, '(2i8)') nx, ny
|
|
do i = 1, nx
|
|
write (ounit, '(e25.14)') ( DBLE(carica(i,j)), j = 1, ny )
|
|
enddo
|
|
elseif (output_format.eq.1) then
|
|
!
|
|
! contour.x format
|
|
!
|
|
write (ounit, '(3i5,2e25.14)') nx, ny, 1, deltax, deltay
|
|
write (ounit, '(4e25.14)') ( ( DBLE(carica(i,j)), j = 1, ny ), i = 1, nx )
|
|
else
|
|
call errore ('plot_2ds', 'not implemented plot', 1)
|
|
|
|
endif
|
|
endif
|
|
deallocate (carica)
|
|
deallocate (r)
|
|
return
|
|
|
|
end subroutine plot_2ds
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
subroutine plot_3d (alat, at, nat, tau, atm, ityp, ngm, g, rhog, &
|
|
nx, ny, nz, m1, m2, m3, x0, e1, e2, e3, output_format, ounit, &
|
|
rhotot)
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
USE kinds, only : DP
|
|
use constants, only: pi
|
|
use io_global, only : stdout, ionode
|
|
USE mp_global, ONLY : intra_pool_comm
|
|
USE mp, ONLY : mp_sum
|
|
implicit none
|
|
integer :: nat, ityp (nat), ngm, nx, ny, nz, output_format, ounit
|
|
! number of atoms
|
|
! type of atoms
|
|
! number of G vectors
|
|
! number of points along x, y, z
|
|
! output format
|
|
! output unit
|
|
character(len=3) :: atm(*)
|
|
|
|
real(DP) :: alat, tau(3,nat), at(3,3), g(3,ngm), x0(3), &
|
|
e1(3), e2(3), e3(3), m1, m2, m3
|
|
! lattice parameter
|
|
! atomic positions
|
|
! lattice vectors
|
|
! G-vectors
|
|
! origin
|
|
! vectors e1,e2,e3 defining the parallelepiped
|
|
! moduli of e1,e2,e3
|
|
|
|
complex(DP) :: rhog (ngm)
|
|
! rho or polarization in G space
|
|
integer :: i, j, k, ig
|
|
|
|
real(DP) :: rhomin, rhomax, rhotot, rhoabs, deltax, deltay, deltaz
|
|
! min, max value of the charge, total charge, total absolute charge
|
|
! steps along e1, e2, e3
|
|
complex(DP), allocatable :: eigx (:), eigy (:), eigz (:)
|
|
real(DP), allocatable :: carica (:,:,:)
|
|
real(DP) :: omega
|
|
integer :: ipol, na
|
|
|
|
allocate (eigx( nx))
|
|
allocate (eigy( ny))
|
|
allocate (eigz( nz))
|
|
allocate (carica( nx , ny , nz))
|
|
|
|
deltax = m1 / nx
|
|
deltay = m2 / ny
|
|
deltaz = m3 / nz
|
|
|
|
carica = 0.d0
|
|
do ig = 1, ngm
|
|
!
|
|
! eigx=exp(iG*e1+iGx0), eigy=exp(iG*e2), eigz=exp(iG*e3)
|
|
! These factors are calculated and stored in order to save CPU time
|
|
!
|
|
do i = 1, nx
|
|
eigx (i) = exp( (0.d0,1.d0) * 2.d0 * pi * ( (i-1) * deltax * &
|
|
(e1(1)*g(1,ig)+e1(2)*g(2,ig)+e1(3)*g(3,ig)) + &
|
|
( x0(1)*g(1,ig)+ x0(2)*g(2,ig)+ x0(3)*g(3,ig)) ) )
|
|
enddo
|
|
do j = 1, ny
|
|
eigy (j) = exp( (0.d0,1.d0) * 2.d0 * pi * (j-1) * deltay * &
|
|
(e2(1)*g(1,ig)+e2(2)*g(2,ig)+e2(3)*g(3,ig)) )
|
|
enddo
|
|
do k = 1, nz
|
|
eigz (k) = exp( (0.d0,1.d0) * 2.d0 * pi * (k-1) * deltaz * &
|
|
(e3(1)*g(1,ig)+e3(2)*g(2,ig)+e3(3)*g(3,ig)) )
|
|
enddo
|
|
do k = 1, nz
|
|
do j = 1, ny
|
|
do i = 1, nx
|
|
carica (i, j, k) = carica (i, j, k) + &
|
|
DBLE (rhog (ig) * eigz (k) * eigy (j) * eigx (i) )
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
enddo
|
|
call mp_sum( carica, intra_pool_comm )
|
|
!
|
|
! Here we check the value of the resulting charge
|
|
!
|
|
|
|
call volume(alat,e1(1),e2(1),e3(1),omega)
|
|
|
|
rhomin = MAX ( MINVAL (carica), 1.d-10 )
|
|
rhomax = MAXVAL (carica)
|
|
rhotot = SUM (carica(:,:,:)) * omega * deltax * deltay * deltaz
|
|
rhoabs = SUM (ABS(carica(:,:,:))) * omega * deltax * deltay * deltaz
|
|
|
|
write(stdout, '(/5x,"Min, Max, Total, Abs charge: ",2f10.6,2x, 2f10.4)')&
|
|
rhomin, rhomax, rhotot, rhoabs
|
|
|
|
if (ionode) then
|
|
if (output_format == 4) then
|
|
!
|
|
! "gOpenMol" file
|
|
!
|
|
|
|
call write_openmol_file (alat, at, nat, tau, atm, ityp, x0, &
|
|
m1, m2, m3, nx, ny, nz, rhomax, carica, ounit)
|
|
else
|
|
! user has calculated for very long, be nice and write some output even
|
|
! if the output_format is wrong; use XSF format as default
|
|
|
|
!
|
|
! XCRYSDEN's XSF format
|
|
!
|
|
call xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
|
|
call xsf_datagrid_3d &
|
|
(carica, nx, ny, nz, m1, m2, m3, x0, e1, e2, e3, alat, ounit)
|
|
endif
|
|
endif
|
|
|
|
deallocate (carica)
|
|
deallocate (eigz)
|
|
deallocate (eigy)
|
|
deallocate (eigx)
|
|
return
|
|
end subroutine plot_3d
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
subroutine plot_fast (alat, at, nat, tau, atm, ityp,&
|
|
nrx1, nrx2, nrx3, nr1, nr2, nr3, rho, bg, m1, m2, m3, &
|
|
x0, e1, e2, e3, output_format, ounit, rhotot)
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
USE io_global, ONLY : stdout
|
|
USE kinds, only : DP
|
|
implicit none
|
|
integer :: nat, ityp(nat), nrx1, nrx2, nrx3, nr1, nr2, nr3, &
|
|
output_format, ounit
|
|
character(len=3) :: atm(*)
|
|
|
|
real(DP) :: alat, tau (3, nat), at (3, 3), rho(nrx1,nrx2,nrx3), &
|
|
bg (3, 3), e1(3), e2(3), e3(3), x0 (3), m1, m2, m3
|
|
|
|
integer :: nx, ny, nz, nx0, ny0, nz0, nx1, ny1, nz1, i, j, k, i1, j1, k1
|
|
real(DP) :: rhomin, rhomax, rhotot, rhoabs
|
|
real(DP), allocatable :: carica (:,:,:)
|
|
real(DP) :: deltax, deltay, deltaz
|
|
real(DP) :: omega
|
|
integer :: ipol, na
|
|
|
|
! find FFT grid point closer to X0 (origin of the parallelepiped)
|
|
! (add 1 because r=0 correspond to n=1)
|
|
|
|
nx0 = nint ( (x0(1)*bg(1,1) + x0(2)*bg(2,1) + x0(3)*bg(3,1) )*nr1) + 1
|
|
ny0 = nint ( (x0(1)*bg(1,2) + x0(2)*bg(2,2) + x0(3)*bg(3,2) )*nr2) + 1
|
|
nz0 = nint ( (x0(1)*bg(1,3) + x0(2)*bg(2,3) + x0(3)*bg(3,3) )*nr3) + 1
|
|
!
|
|
if ( e1(2) .ne. 0.d0 .or. e1(3) .ne. 0.d0 .or. &
|
|
e2(1) .ne. 0.d0 .or. e2(3) .ne. 0.d0 .or. &
|
|
e3(1) .ne. 0.d0 .or. e3(2) .ne. 0.d0 ) &
|
|
call errore ('plot_fast','need vectors along x,y,z',1)
|
|
|
|
! find FFT grid points closer to X0 + e1, X0 + e2, X0 + e3
|
|
! (the opposite vertex of the parallelepiped)
|
|
|
|
nx1 = nint ( ((x0(1)+m1)*bg(1,1)+x0(2)*bg(2,1)+x0(3)*bg(3,1) )*nr1)
|
|
ny1 = nint ( (x0(1)*bg(1,2)+(x0(2)+m2)*bg(2,2)+x0(3)*bg(3,2) )*nr2)
|
|
nz1 = nint ( (x0(1)*bg(1,3)+x0(2)*bg(2,3)+(x0(3)+m3)*bg(3,3) )*nr3)
|
|
|
|
nx = nx1 - nx0 + 1
|
|
ny = ny1 - ny0 + 1
|
|
nz = nz1 - nz0 + 1
|
|
|
|
allocate ( carica(nx, ny, nz) )
|
|
|
|
carica = 0.d0
|
|
do k = nz0, nz1
|
|
k1 = mod(k, nr3)
|
|
if (k1.le.0) k1 = k1 + nr3
|
|
do j = ny0, ny1
|
|
j1 = mod(j, nr2)
|
|
if (j1.le.0) j1 = j1 + nr2
|
|
do i = nx0, nx1
|
|
i1 = mod(i, nr1)
|
|
if (i1.le.0) i1 = i1 + nr1
|
|
carica (i-nx0+1, j-ny0+1, k-nz0+1) = rho(i1, j1, k1)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!
|
|
! recalculate m1, m2, m3 (the sides of the parallelepiped divided by alat)
|
|
! consistent with the FFT grid
|
|
!
|
|
WRITE( stdout,'(5x,"Requested parallelepiped sides : ",3f8.4)') m1, m2,m3
|
|
m1 = nx * sqrt (at(1, 1) **2 + at(2, 1) **2 + at(3, 1) **2) / nr1
|
|
m2 = ny * sqrt (at(1, 2) **2 + at(2, 2) **2 + at(3, 2) **2) / nr2
|
|
m3 = nz * sqrt (at(1, 3) **2 + at(2, 3) **2 + at(3, 3) **2) / nr3
|
|
WRITE( stdout,'(5x,"Redefined parallelepiped sides : ",3f8.4)') m1, m2,m3
|
|
!
|
|
! recalculate x0 (the origin of the parallelepiped)
|
|
! consistent with the FFT grid
|
|
!
|
|
WRITE( stdout,'(5x,"Requested parallelepiped origin: ",3f8.4)') x0
|
|
x0(1)=(nx0-1)*at(1,1)/ nr1 +(ny0-1)*at(1,2)/ nr2 +(nz0-1)*at(1,3)/ nr3
|
|
x0(2)=(nx0-1)*at(2,1)/ nr1 +(ny0-1)*at(2,2)/ nr2 +(nz0-1)*at(2,3)/ nr3
|
|
x0(3)=(nx0-1)*at(3,1)/ nr1 +(ny0-1)*at(3,2)/ nr2 +(nz0-1)*at(3,3)/ nr3
|
|
WRITE( stdout,'(5x,"Redefined parallelepiped origin: ",3f8.4)') x0
|
|
|
|
deltax = m1/nx
|
|
deltay = m2/ny
|
|
deltaz = m3/nz
|
|
!
|
|
! Here we check the value of the resulting charge
|
|
!
|
|
call volume(alat,at(1,1),at(1,2),at(1,3),omega)
|
|
|
|
rhomin = MAX ( MINVAL (carica), 1.d-10 )
|
|
rhomax = MAXVAL (carica)
|
|
rhotot = SUM (carica(:,:,:)) * omega * deltax * deltay * deltaz
|
|
rhoabs = SUM (ABS(carica(:,:,:))) * omega * deltax * deltay * deltaz
|
|
|
|
write(stdout, '(/5x,"Min, Max, Total, Abs charge: ",4f10.6)') rhomin, &
|
|
rhomax, rhotot, rhoabs
|
|
|
|
if (output_format == 4) then
|
|
!
|
|
! "gopenmol" file
|
|
!
|
|
call write_openmol_file (alat, at, nat, tau, atm, ityp, x0, &
|
|
m1, m2, m3, nx, ny, nz, rhomax, carica, ounit)
|
|
else
|
|
!
|
|
! write XSF format
|
|
!
|
|
call xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
|
|
call xsf_datagrid_3d (carica, nx, ny, nz, m1, m2, m3, x0, &
|
|
e1, e2, e3, alat, ounit)
|
|
endif
|
|
!
|
|
deallocate (carica)
|
|
return
|
|
|
|
end subroutine plot_fast
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
subroutine write_openmol_file (alat, at, nat, tau, atm, ityp, x0, &
|
|
m1, m2, m3, nx, ny, nz, rhomax, carica, ounit)
|
|
!-----------------------------------------------------------------------
|
|
USE io_global, ONLY : stdout
|
|
USE kinds, only : DP
|
|
USE constants, ONLY : bohr => BOHR_RADIUS_ANGS, eps4
|
|
implicit none
|
|
integer :: nat, ityp (nat), nx, ny, nz, ounit
|
|
real(DP) :: alat, tau (3, nat), at (3, 3), rhomax, x0 (3), &
|
|
m1, m2, m3, carica (nx, ny, nz)
|
|
character(len=3) :: atm(*)
|
|
!
|
|
integer, parameter :: MAXATOMS = 999
|
|
integer :: natoms
|
|
character(len=2) type (MAXATOMS)
|
|
integer :: n1, n2, n3, na, i
|
|
real(DP) :: atoms (3, MAXATOMS), r (3), x, y, z
|
|
real(DP) :: sidex, sidey, sidez
|
|
!
|
|
! sides of the parallelepiped in A
|
|
!
|
|
sidex = m1 * alat * bohr
|
|
sidey = m2 * alat * bohr
|
|
sidez = m3 * alat * bohr
|
|
|
|
! really bad algorithm to generate (hopefully) all atoms
|
|
! that are inside the visualization box
|
|
|
|
natoms = 0
|
|
do n1 = - 3, + 3
|
|
do n2 = - 3, + 3
|
|
do n3 = - 3, + 3
|
|
do i = 1, 3
|
|
r (i) = n1 * at (i, 1) + n2 * at (i, 2) + n3 * at (i, 3)
|
|
enddo
|
|
do na = 1, nat
|
|
! x,y,z are in A
|
|
x = (tau (1, na) + r (1) - x0 (1) ) * alat * bohr
|
|
y = (tau (2, na) + r (2) - x0 (2) ) * alat * bohr
|
|
z = (tau (3, na) + r (3) - x0 (3) ) * alat * bohr
|
|
if ( x > -eps4 .and. x < sidex+eps4 .and. &
|
|
y > -eps4 .and. y < sidey+eps4 .and. &
|
|
z > -eps4 .and. z < sidez+eps4 ) then
|
|
natoms = natoms + 1
|
|
if (natoms.gt.MAXATOMS) then
|
|
write(stdout, '(" MAXATOMS (",i4,") Exceeded, " &
|
|
& ,"Truncating " )') MAXATOMS
|
|
natoms = MAXATOMS
|
|
goto 10
|
|
endif
|
|
!
|
|
atoms (1, natoms) = x
|
|
atoms (2, natoms) = y
|
|
atoms (3, natoms) = z
|
|
!
|
|
type(natoms)=atm(ityp(na))
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
enddo
|
|
|
|
10 WRITE( stdout,'(5x,"Found ",i4," atoms in the box")') natoms
|
|
write(ounit,'(" 3 2")')
|
|
write(ounit,'(3i5)') nz,ny,nx
|
|
write(ounit,'(6f10.4)') 0.0d0,sidez,0.0d0,sidey,0.0d0,sidex
|
|
do n3=1,nz
|
|
do n2 = 1, ny
|
|
do n1 = 1, nx
|
|
write (ounit, '(f20.10)') carica (n1, n2, n3)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!
|
|
! gopenmol needs atomic positions in a separate file
|
|
!
|
|
write(ounit+1,'(i4,/)') natoms
|
|
write(ounit+1,'(2x,a2,3f9.4)') (type(na),( atoms(i,na), i=1,3 ), na=1,natoms )
|
|
!
|
|
return
|
|
end subroutine write_openmol_file
|