scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

PP/chdens.f90 rewritten, different input 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@206 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2003-05-08 15:59:00 +00:00
parent 1c3a4736e8
commit b493bc2f91
3 changed files with 306 additions and 306 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

573
PP/chdens.f90
View File

@ -17,16 +17,17 @@ subroutine do_chdens
! !
! DESCRIPTION of the INPUT: ! DESCRIPTION of the INPUT:
! !
!-&input Namelist &input; !-&input Namelist &input; contains
! BELOW IS THE DESCRIPTION OF THE VARIABLES OF THE &INPUT NAMELIST
! !
! nfile the number of data files ! nfile the number of data files (OPTIONAL, default: 1)
! !
!----FOR i = 1, nfile: !----FOR i = 1, nfile:
! !
! filepp(i) file containing the 3D charge (produced by pp.x) ! filepp(i) file containing the 3D charge (produced by pp.x)
! (AT LEAST filepp(1) REQUIRED)
! weight(i) weight - The quantity to be plotted will be ! weight(i) weight - The quantity to be plotted will be
! weight(1)*rho(1) + weight(2)*rho(2) + weight(3)*rho(3) + ... ! weight(1)*rho(1) + weight(2)*rho(2) + weight(3)*rho(3)+...
! (OPTIONAL: default weight(1)=1.0)
! !
! BEWARE: atomic coordinates are read from the first file; ! BEWARE: atomic coordinates are read from the first file;
! if their number is different for different files, ! if their number is different for different files,
@ -34,33 +35,75 @@ subroutine do_chdens
! !
!----END_FOR !----END_FOR
! !
! ! iflag 1 if a 1D plot is required (DEFAULT)
! iflag 1 if a 1D plot is required
! 2 if a 2D plot is required ! 2 if a 2D plot is required
! 3 if a 3D plot is required ! 3 if a 3D plot is required
! 30 if a "fast" 3D plot is required: the 3D plot points
! are not recalculated from the Fourier components but
! directly extracted from the FFT grid of the system
! 31 if a "fast" 3D plot is required: the same as iflag=30,
! but the whole unit-cell is taken. Does not require the
! input of the e1,e2,e3,x0 and nx,ny,nz
! NOTE: works only for XCRYSDEN format (output_format=3)
! 4 if a 2D polar plot on a sphere is required ! 4 if a 2D polar plot on a sphere is required
! !
! plot_out 0 plot the spherical average of the charge density ! plot_out 0 plot the spherical average of the charge density
! 1 plot the charge density ! 1 plot the charge density (DEFAULT)
! 2 plot the induced polarization along x ! 2 plot the induced polarization along x
! 3 plot the induced polarization along y ! 3 plot the induced polarization along y
! 4 plot the induced polarization along z ! 4 plot the induced polarization along z
! !
! output_format (ignored on 1D plot) ! output_format (ignored on 1D plot)
! 0 format suitable for gnuplot ! 0 format suitable for gnuplot (1D) (DEFAULT)
! 1 format suitable for contour.x ! 1 format suitable for contour.x (2D)
! 2 format suitable for plotrho ! 2 format suitable for plotrho (2D)
! 3 format suitable for XCRYSDEN ! 3 format suitable for XCRYSDEN (1D, 2D, 3D)
! 4 format suitable for gOpenMol ! 4 format suitable for gOpenMol (3D)
! (formatted: convert to unformatted *.plt)
!
!-IF iflag = 1
! REQUIRED:
! e1 3D vector which determines the plotting line
! x0 3D vector, origin of the line
! nx number of points in the line:
! rho(i) = rho( x0 + e1 * (i-1)/(nx-1) ), i=1, nx
!
!-ELSEIF iflag = 2
! REQUIRED:
! e1, e2 3D vectors which determine the plotting plane
! (must be orthogonal)
! x0 3D vector, origin of the plane
! nx, ny number of points in the plane:
! rho(i,j) = rho( x0 + e1 * (i-1)/(nx-1)
! + e2 * (j-1)/(ny-1) ), i=1,nx ; j=1,ny
!
!-ELSEIF iflag = 3
! OPTIONAL:
! e1, e2, e3 3D vectors which determine the plotting parallelepiped
! (if present, must be orthogonal)
! x0 3D vector, origin of the parallelepiped
! nx,ny,nz number of points in the parallelepiped:
! rho(i,j,k) = rho( x0 + e1 * (i-1)/(nx-1)
! + e2 * (j-1)/(ny-1)
! + e3 * (k-1)/(nz-1) ),
! i = 1, nx ; j = 1, ny ; k = 1, nz
!
! - If output_format = 3 (XCRYSDENS), the above variables
! are ignored, the entire FFT grid is written in the
! XCRYSDENS format - works for any crystal axis
! - If e1, e2, e3, x0 are present, e1 e2 e3 are parallel
! to xyz and parallel to crystal axis, a subset of the
! FFT grid that approximately covers the parallelepiped
! defined by e1, e2, e3, x0, is written (presently only
! in gopenmol "formatted" file format) - works only
! if the crystal axis are parallel to xyz
! - Otherwise, the required 3D grid is generated from the
! Fourier components (may be VERY slow)
!
!-ELSEIF iflag = 4
! REQUIRED:
! radius Radius of the sphere (alat units), centered at (0,0,0)
! nx, ny number of points in the polar plane:
! phi(i) = 2 pi * (i - 1)/(nx-1), i=1, nx
! theta(j)= pi * (j - 1)/(ny-1), j=1, ny
!
! END IF
! !
! fileout name of the file to which the plot is written ! fileout name of the file to which the plot is written
! (DEFAULT: standard output)
! !
!----IF plot_out=2,3,4: !----IF plot_out=2,3,4:
! !
@ -70,7 +113,7 @@ subroutine do_chdens
! is written (in postproc format) for further processing ! is written (in postproc format) for further processing
! (macroscopic average) ! (macroscopic average)
! !
!----IF iflag=3,30 and plot_out=1 !----IF iflag=3 and plot_out=1 (OPTIONAL)
! !
! idpol 1 the ionic and electronic dipole moment of the charge ! idpol 1 the ionic and electronic dipole moment of the charge
! is computed. ! is computed.
@ -82,65 +125,21 @@ subroutine do_chdens
! the Bravais lattice. The 3d box must contain this cell ! the Bravais lattice. The 3d box must contain this cell
! otherwise meaningless numbers are printed. ! otherwise meaningless numbers are printed.
! !
!----END_IF
!
!-/ END of namelist &input !-/ END of namelist &input
!
!--------------- DESCRIPTION OF FURTHER STANDARD INPUT
!
!-IF iflag = 1 the following cards are
!
! e1 3D vector which determines the plotting line
! x0 3D vector, origin of the line
! nx number of points in the line:
! rho(i) = rho( x0 + e1 * (i-1)/(nx-1) ), i=1, nx
!
!-ELSEIF iflag = 2 the following cards are
!
! e1 3D vectors which determine the plotting plane
! e2 NB: the two axes must be orthogonal
! x0 3D vector, origin of the plane
! nx, ny number of points in the plane:
! rho(i,j) = rho( x0 + e1 * (i-1)/(nx-1)
! + e2 * (j-1)/(ny-1) ), i = 1, nx ; j = 1, ny
!
!-ELSEIF iflag = 3 or iflag = 30 the following cards are
! e1
! e2 3D vectors which determine the plotting parallelepiped
! e3 REQUIREMENT: the three axes must be orthogonal !!!
! x0 3D vector, origin of the parallelepiped
! nx,ny,nz number of points in the parallelepiped:
! rho(i,j,k) = rho( x0 + e1 * (i-1)/(nx-1)
! + e2 * (j-1)/(ny-1)
! + e3 * (k-1)/(nz-1) ),
! i = 1, nx ; j = 1, ny ; k = 1, nz
!
! IMPORTANT: all 3D vectors in a0 (alat) units
! BEWARE: iflag = 30 (fast plot)
! - works only if crystal axes are orthogonal
! - works only if e1 is along x, e2 along y, e3 along z
! - the plotting grid is fixed and determined by the FFT grid
! - nx, ny, nz are ignored
! - the parallelepiped defined by e1, e2, e3, x0 is displaced
! and stretched so as to fit the FFT grid
! BEWARE: iflag = 30 (fast plot, whole cell)
! - works for all crystal axes
! - works only for XCRYSDEN XSF output format (i.e. output_format = 3)
!
!-ELSEIF iflag = 4 the following cards are
!
! radius Radius of the sphere (alat units), centered at (0,0,0)
! nx, ny number of points in the polar plane:
! phi(i) = 2 pi * (i - 1)/(nx-1), i=1, nx
! theta(j)= pi * (j - 1)/(ny-1), j=1, ny
!
!-ENDIF
!
!EOF
#include "machine.h" #include "machine.h"
use pwcom ! use pwcom
use io use constants, only: pi, fpi
use brilz
use basis
use char
use lsda_mod, only: nspin
use gvect
use gsmooth
use pseud, only: zv
use scf, only: rho
use workspace
! use io
implicit none implicit none
integer, parameter :: nfilemax = 7 integer, parameter :: nfilemax = 7
@ -149,13 +148,13 @@ subroutine do_chdens
integer :: inunit, ounit, iflag, ios, ipol, nfile, ifile, nx, ny, nz, & integer :: inunit, ounit, iflag, ios, ipol, nfile, ifile, nx, ny, nz, &
na, ir, i, j, ig, plot_out, output_format, plot_num na, ir, i, j, ig, plot_out, output_format, plot_num
real(kind=DP) :: e (3, 3), x0 (3), radius, m1, m2, m3, & real(kind=DP) :: e1(3), e2(3), e3(3), x0 (3), radius, m1, m2, m3, &
weight (nfilemax), epsilon weight (nfilemax), epsilon
character (len=80) :: fileout, filepol, filename (nfilemax) character (len=80) :: fileout, filepol, filename (nfilemax)
real(kind=DP) :: celldms (6), gcutmsa, duals, ecuts, zvs(ntypx), ats(3,3) real(kind=DP) :: celldms (6), gcutmsa, duals, ecuts, zvs(ntypx), ats(3,3)
real(kind=DP), allocatable :: taus (:,:) real(kind=DP), allocatable :: taus (:,:), rhor(:)
integer :: ibravs, nrx1sa, nrx2sa, nrx3sa, nr1sa, nr2sa, nr3sa, & integer :: ibravs, nrx1sa, nrx2sa, nrx3sa, nr1sa, nr2sa, nr3sa, &
ntyps, nats ntyps, nats
integer :: idpol ! dipol moment flag integer :: idpol ! dipol moment flag
@ -163,12 +162,12 @@ subroutine do_chdens
character (len=3) :: atms(ntypx) character (len=3) :: atms(ntypx)
character (len=80) :: filepp(nfilemax) character (len=80) :: filepp(nfilemax)
real(kind=DP) :: rhodum, dipol(0:3) real(kind=DP) :: rhodum, dipol(0:3)
complex(kind=DP), allocatable:: vgc (:) complex(kind=DP), allocatable:: rhog (:)
! rho or polarization in G space ! rho or polarization in G space
logical :: fast3d logical :: fast3d
namelist /input/ & namelist /input/ &
nfile, filepp, weight, iflag, idpol, & nfile, filepp, weight, iflag, idpol, e1, e2, e3, nx, ny, nz, x0, &
plot_out, output_format, fileout, epsilon, filepol plot_out, output_format, fileout, epsilon, filepol
! !
@ -185,13 +184,17 @@ subroutine do_chdens
epsilon = 1.0d0 epsilon = 1.0d0
idpol = 0 idpol = 0
filepol = ' ' filepol = ' '
fast3d = .false. e1(:) = 0.d0
e2(:) = 0.d0
e3(:) = 0.d0
x0(:) = 0.d0
nx = 0
ny = 0
nz = 0
! !
! read and check input data ! read and check input data
! !
inunit = 5 inunit = 5
! !
! reading the namelist input ! reading the namelist input
! !
@ -202,17 +205,8 @@ subroutine do_chdens
if (nfile.le.0.or.nfile.gt.nfilemax) & if (nfile.le.0.or.nfile.gt.nfilemax) &
call errore ('chdens ', 'nfile is wrong ', 1) call errore ('chdens ', 'nfile is wrong ', 1)
! check for iflag
if (iflag.eq.30) then
iflag = 3
fast3d = .true.
end if
if ((iflag.lt.1.or.iflag.gt.4) .and. iflag.ne.31) &
call errore ('chdens', 'iflag not implemented', 1)
! check for idpol ! check for idpol
if (idpol.eq.1.or.idpol.eq.2) then if (idpol == 1 .or. idpol == 2) then
if (iflag.ne.3) then if (iflag.ne.3) then
idpol=0 idpol=0
call errore("chdens","dipole computed only if iflag=3 or 30",-1) call errore("chdens","dipole computed only if iflag=3 or 30",-1)
@ -223,74 +217,56 @@ subroutine do_chdens
endif endif
endif endif
! reading the rest of input (spanning vectors, origin, number-of points) ! check for iflag
if (iflag.lt.4) then
read (inunit, *, err = 1100, iostat = ios) (e (ipol,1), ipol = 1, 3)
if (e(1,1)**2 + e(2,1)**2 + e(3,1)**2 .lt. 1d-3) &
call errore ('chdens', 'zero vector', 1)
endif
if (iflag.eq.1) then
!
! reading for the 1D plot
!
read (inunit, *, err = 1100, iostat = ios) (x0 (ipol), ipol = 1, 3)
read (inunit, *, err = 1100, iostat = ios) nx
endif
!
if (iflag.ge.2.and.iflag.lt.4) then
!
! reading for the 2D and 3D plots
!
read (inunit, *, err = 1100, iostat = ios) (e(ipol,2), ipol=1,3)
!
! here we control that the vectors are not on the same line
!
if ( (abs(e(1,1)*e(2,2) - e(2,1)*e(1,2) ) .lt. 1e-7) .and. &
(abs(e(3,1)*e(1,2) - e(1,1)*e(3,2) ) .lt. 1e-7) .and. &
(abs(e(3,1)*e(2,2) - e(2,1)*e(3,2) ) .lt. 1e-7) ) &
call errore ('chdens', 'vectors on the same line', 1)
!
! and here that they are orthogonal
!
if (abs(e(1,1)*e(1,2) + e(2,1)*e(2,2) + e(3,1)*e(3,2)) .gt. 1e-4) &
call errore ('chdens', 'vectors are not orthogonal', 1)
!
if (iflag.eq.3) then
!
! reading for the 3D plot
!
read (inunit, *, err=1100, iostat=ios) (e(ipol,3), ipol=1,3)
! if (iflag == 1) then
! here we control that the vectors are not on the same line
! ! 1D plot : check variables
if ( (abs(e(1,1)*e(2,3) - e(2,1)*e(1,3)) .lt. 1e-7) .and. &
(abs(e(3,1)*e(1,3) - e(1,1)*e(3,3)) .lt. 1e-7) .and. & if (e1(1)**2 + e1(2)**2 + e1(3)**2 < 1d-6) &
(abs(e(3,1)*e(2,3) - e(2,1)*e(3,3)) .lt. 1e-7) ) & call errore ('chdens', 'missing e1 vector', 1)
call errore ('chdens', 'vectors on the same line', 2) if (nx <= 0 ) call errore ('chdens', 'wrong nx', 1)
!
! and here that they are orthogonal else if (iflag == 2) then
!
if (abs(e(1,1)*e(1,3) + e(2,1)*e(2,3) + e(3,1)*e(3,3)) .gt. 1e-4 .or. & ! 2D plot : check variables
abs(e(1,2)*e(1,3) + e(2,2)*e(2,3) + e(3,2)*e(3,3)) .gt. 1e-4) &
call errore ('chdens', 'vectors are not orthogonal', 2) if (e1(1)**2 + e1(2)**2 + e1(3)**2 < 1d-6 .or. &
endif e2(1)**2 + e2(2)**2 + e2(3)**2 < 1d-6) &
read (inunit, *, err = 1100, iostat = ios) (x0 (ipol), ipol = & call errore ('chdens', 'missing e1/e2 vectors', 1)
1, 3) if (e1(1)*e2(1) + e1(2)*e2(2) + e1(3)*e2(3) > 1d-6) &
if (iflag.eq.2) then call errore ('chdens', 'e1 and e2 are not orthogonal', 1)
read (inunit, *, err = 1100, iostat = ios) nx, ny if (nx <= 0 .or. ny <= 0 ) call errore ('chdens', 'wrong nx/ny', 2)
elseif (iflag.eq.3) then
read (inunit, *, err = 1100, iostat = ios) nx, ny, nz else if (iflag == 3) then
endif
endif ! 3D plot : check variables
if ( e1(1)*e2(1) + e1(2)*e2(2) + e1(3)*e2(3) > 1d-6 .or. &
e1(1)*e3(1) + e1(2)*e3(2) + e1(3)*e3(3) > 1d-6 .or. &
e2(1)*e3(1) + e2(2)*e3(2) + e2(3)*e3(3) > 1d-6 ) &
call errore ('chdens', 'e1, e2, e3 are not orthogonal', 1)
if (output_format < 3 .and. output_format > 4) then
call errore ('chdens', 'incompatibly iflag/output_format', 1)
endif
else if (iflag == 4) then
if (nx <= 0 .or. ny <= 0 ) call errore ('chdens', 'wrong nx/ny', 4)
else
call errore ('chdens', 'iflag not implemented', 1)
if (iflag.eq.4) then
read (inunit, *, err = 1100, iostat = ios) radius
read (inunit, *, err = 1100, iostat = ios) nx, ny
endif endif
! check for plot_out ! check for plot_out
if (plot_out.lt.0.or.plot_out.gt.4) call errore ('chdens','plot_out wrong',1)
if (plot_out < 0 .or. plot_out > 4) call errore ('chdens','plot_out wrong',1)
! !
! Read the header and allocate objects ! Read the header and allocate objects
! !
@ -300,6 +276,7 @@ subroutine do_chdens
! !
allocate(tau (3, nat)) allocate(tau (3, nat))
allocate(ityp(nat)) allocate(ityp(nat))
allocate(rhor(nrx1*nrx2*nrx3))
! !
alat = celldm (1) alat = celldm (1)
tpiba = 2.d0 * pi / alat tpiba = 2.d0 * pi / alat
@ -319,18 +296,14 @@ subroutine do_chdens
call set_fft_dim call set_fft_dim
call allocate_fft call allocate_fft
rho = 0.d0
! !
! Read first file ! Read first file
! !
call plot_io (filepp (1), title, nrx1, nrx2, nrx3, nr1, nr2, nr3, & call plot_io (filepp (1), title, nrx1, nrx2, nrx3, nr1, nr2, nr3, &
nat, ntyp, ibrav, celldm, at, gcutm, dual, ecutwfc, & nat, ntyp, ibrav, celldm, at, gcutm, dual, ecutwfc, &
plot_num, atm, ityp, zv, tau, rho, -1) plot_num, atm, ityp, zv, tau, rho(1,1), -1)
! !
do ir = 1, nrxx rhor (:) = weight (1) * rho (:,1)
psic (ir) = weight (1) * cmplx (rho (ir, 1),0.d0)
enddo
! !
! Read following files (if any), verify consistency ! Read following files (if any), verify consistency
! Note that only rho is read; all other quantities are discarded ! Note that only rho is read; all other quantities are discarded
@ -341,7 +314,7 @@ subroutine do_chdens
! !
call plot_io (filepp (ifile), title, nrx1sa, nrx2sa, nrx3sa, & call plot_io (filepp (ifile), title, nrx1sa, nrx2sa, nrx3sa, &
nr1sa, nr2sa, nr3sa, nats, ntyps, ibravs, celldms, ats, gcutmsa, & nr1sa, nr2sa, nr3sa, nats, ntyps, ibravs, celldms, ats, gcutmsa, &
duals, ecuts, plot_num, atms, ityps, zvs, taus, rho, - 1) duals, ecuts, plot_num, atms, ityps, zvs, taus, rho(1,1), - 1)
! !
deallocate (ityps) deallocate (ityps)
deallocate (taus) deallocate (taus)
@ -359,9 +332,7 @@ subroutine do_chdens
('chdens', 'incompatible celldm', 1) ('chdens', 'incompatible celldm', 1)
enddo enddo
! !
do ir = 1, nrxx rhor (:) = rhor (:) + weight (ifile) * rho (:,1)
psic(ir) = psic(ir) + weight(ifile) * cmplx(rho(ir,1),0.d0)
enddo
enddo enddo
! !
@ -375,38 +346,32 @@ subroutine do_chdens
ounit = 6 ounit = 6
endif endif
! ----------------------------------------------------------------
! iflag=31
! ----------------------------------------------------------------
! at this point we are ready to print the whole FFT mesh (density only)
! TODO: check the consistency of iflag=31 with plot_out
if (iflag.eq.31 .and. plot_out.eq.1) then
if (output_format .ne. 3) then
! so far iflag.eq.31 works only for XCRYSDEN's XSF format
call errore ('chdens', 'wrong output_format for iflag.eq.31; works only if output_format.eq.3', 1)
endif
call plot_whole_cell (alat, at, nat, tau, atm, ityp, &
nr1, nr2, nr3, nrx1, nrx2, nrx3, psic, output_format, ounit)
return
endif
! !
! At this point we start the calculations, first we normalize the vec ! At this point we start the calculations, first we normalize the
! vectors defining the plotting region.
! If these vectors have 0 length, replace them with crystal axis
! !
if (iflag.lt.4) then
m1 = sqrt (e (1, 1) **2 + e (2, 1) **2 + e (3, 1) **2)
if (iflag.ge.2) m2 = sqrt(e(1,2)**2 + e(2,2)**2 + e(3,2)**2)
if (iflag.eq.3) m3 = sqrt(e(1,3)**2 + e(2,3)**2 + e(3,3)**2)
do ipol = 1, 3 m1 = sqrt (e1 (1)**2 + e1 (2)**2 + e1 (3)**2)
e (ipol, 1) = e (ipol, 1) / m1 if (m1 == 0) then
if (iflag.ge.2) e (ipol, 2) = e (ipol, 2) / m2 e1 (:) = at(:,1)
if (iflag.eq.3) e (ipol, 3) = e (ipol, 3) / m3 m1 = sqrt (e1 (1)**2 + e1 (2)**2 + e1 (3)**2)
enddo end if
endif if (m1 > 0) e1 (:) = e1 (:) / m1
!
m2 = sqrt (e2 (1)**2 + e2 (2)**2 + e2 (3)**2)
if (m2 == 0) then
e2 (:) = at(:,2)
m2 = sqrt (e2 (1)**2 + e2 (2)**2 + e2 (3)**2)
end if
if (m2 > 0) e2 (:) = e2 (:) / m2
!
m3 = sqrt (e3 (1)**2 + e3 (2)**2 + e3 (3)**2)
if (m3 == 0) then
e3 (:) = at(:,3)
m3 = sqrt (e3 (1)**2 + e3 (2)**2 + e3 (3)**2)
end if
if (m3 > 0) e3 (:) = e3 (:) / m3
! !
! and rebuild G-vectors in reciprocal space ! and rebuild G-vectors in reciprocal space
! !
@ -414,61 +379,58 @@ subroutine do_chdens
! !
! here we compute the fourier component of the quantity to plot ! here we compute the fourier component of the quantity to plot
! !
psic(:) = DCMPLX (rhor(:), 0.d0)
call cft3 (psic, nr1, nr2, nr3, nrx1, nrx2, nrx3, - 1) call cft3 (psic, nr1, nr2, nr3, nrx1, nrx2, nrx3, - 1)
! !
! we store the fourier components in the array vgc ! we store the fourier components in the array rhog
! !
allocate (vgc( ngm)) allocate (rhog( ngm))
if (plot_out.le.1) then if (plot_out <= 1) then
do ig = 1, ngm do ig = 1, ngm
vgc (ig) = psic (nl (ig) ) rhog (ig) = psic (nl (ig) )
enddo enddo
else else
ipol = plot_out - 1 ipol = plot_out - 1
do ig = 2, ngm rhog (1) = (epsilon - 1.d0) / fpi
vgc (ig) = psic (nl (ig) ) * g (ipol, ig) / gg (ig) rhog (2:ngm) = psic (nl (2:ngm) ) * g (ipol, 2:ngm) / gg (2:ngm)
enddo !
! bring the quantity back to real space
vgc (1) = (epsilon - 1.d0) / fpi !
psic (:) = (0.d0,0.d0)
psic (nl (:) ) = rhog (:)
call cft3 (psic, nr1, nr2, nr3, nrx1, nrx2, nrx3, 1)
!
rho (:, 1) = DREAL (psic (:) )
!
if (filepol.ne.' ') then if (filepol.ne.' ') then
! ! write to the output file
! bring the quantity in real space and write the output file
!
psic(:) = (0.d0,0.d0)
do ig = 1, ngm
psic (nl (ig) ) = vgc (ig)
enddo
call cft3 (psic, nr1, nr2, nr3, nrx1, nrx2, nrx3, 1)
!
do ir = 1, nrxx
rho (ir, 1) = real (psic (ir) )
enddo
call plot_io (filepol, title, nrx1, nrx2, nrx3, nr1, nr2, nr3, & call plot_io (filepol, title, nrx1, nrx2, nrx3, nr1, nr2, nr3, &
nat, ntyp, ibrav, celldm, at, gcutm, dual, ecutwfc, & nat, ntyp, ibrav, celldm, at, gcutm, dual, ecutwfc, &
plot_num, atm, ityp, zv, tau, rho, + 1) plot_num, atm, ityp, zv, tau, rho(1,1), + 1)
endif endif
endif endif
! !
! And now the plot ! And now the plot (rhog in G-space, rhor in real space)
! !
if (iflag.eq.1) then if (iflag == 1) then
call plot_1d (nx, m1, x0, e, ngm, g, vgc, alat, plot_out, ounit) call plot_1d (nx, m1, x0, e1, ngm, g, rhog, alat, plot_out, ounit)
elseif (iflag.eq.2) then elseif (iflag == 2) then
call plot_2d (nx, ny, m1, m2, x0, e, ngm, g, vgc, alat, & call plot_2d (nx, ny, m1, m2, x0, e1, e2, ngm, g, rhog, alat, &
at, nat, tau, atm, ityp, output_format, ounit) at, nat, tau, atm, ityp, output_format, ounit)
if (output_format.eq.2) then if (output_format == 2) then
write (ounit, '(i4)') nat write (ounit, '(i4)') nat
write (ounit, '(3f8.4,i3)') ( (tau(ipol,na), ipol=1,3), 1, na=1,nat) write (ounit, '(3f8.4,i3)') ( (tau(ipol,na), ipol=1,3), 1, na=1,nat)
write (ounit, '(f10.6)') celldm (1) write (ounit, '(f10.6)') celldm (1)
write (ounit, '(3(3f12.6/))') at write (ounit, '(3(3f12.6/))') at
endif endif
elseif (iflag.eq.3) then elseif (iflag == 3) then
if (output_format.eq.4) then
if (output_format == 4) then
! gopenmol wants the coordinates in a separate file ! gopenmol wants the coordinates in a separate file
@ -484,34 +446,64 @@ subroutine do_chdens
end if end if
endif endif
if (fast3d) then ! are vectors defining the plotting region aligned along xyz ?
call cft3 (psic, nr1, nr2, nr3, nrx1, nrx2, nrx3, + 1)
call plot_fast (celldm (1), at, nat, tau, atm, ityp, & fast3d = ( e1(2) == 0.d0 .and. e1(3) == 0.d0) .and. &
nrx1, nrx2, nrx3, nr1, nr2, nr3, psic, & ( e2(1) == 0.d0 .and. e2(3) == 0.d0) .and. &
bg, m1, m2, m3, x0, e, output_format, ounit, dipol(0)) ( e3(1) == 0.d0 .and. e3(2) == 0.d0)
! are crystal axis aligned along x, y, z ?
fast3d = fast3d .and. &
( at(2,1) == 0.d0 .and. at(3,1) == 0.d0) .and. &
( at(1,2) == 0.d0 .and. at(3,2) == 0.d0) .and. &
( at(1,3) == 0.d0 .and. at(2,3) == 0.d0)
if (output_format == 300) then
!
! XCRYSDEN FORMAT
!
call xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
call xsf_fast_datagrid_3d &
(rhor, nr1, nr2, nr3, nrx1, nrx2, nrx3, at, alat, ounit)
else else
call plot_3d (celldm (1), at, nat, tau, atm, ityp, ngm, g, vgc, & !
nx, ny, nz, m1, m2, m3, x0, e, output_format, ounit, dipol(0)) ! GOPENMOL FORMAT
!
if (.not.fast3d) then
call plot_fast (celldm (1), at, nat, tau, atm, ityp, &
nrx1, nrx2, nrx3, nr1, nr2, nr3, rhor, &
bg, m1, m2, m3, x0, e1, e2, e3, output_format, ounit, dipol(0))
else
call plot_3d (celldm (1), at, nat, tau, atm, ityp, ngm, g, rhog, &
nx, ny, nz, m1, m2, m3, x0, e1, e2, e3, output_format, ounit, &
dipol(0))
end if
end if end if
! at this point we are ready to print the whole FFT mesh (density only)
if (idpol.eq.1.or.idpol.eq.2) & if (idpol.eq.1.or.idpol.eq.2) &
call write_dipol(dipol(0),tau,nat,alat,zv,ntyp,ityp,idpol) call write_dipol(dipol(0),tau,nat,alat,zv,ntyp,ityp,idpol)
elseif (iflag.eq.4) then elseif (iflag == 4) then
radius = radius / alat radius = radius / alat
call plot_2ds (nx, ny, radius, ngm, g, vgc, output_format, ounit) call plot_2ds (nx, ny, radius, ngm, g, rhog, output_format, ounit)
else else
call errore ('chdens', 'wrong iflag', 1) call errore ('chdens', 'wrong iflag', 1)
endif endif
deallocate(vgc) deallocate(rhor)
deallocate(rhog)
return return
1100 call errore ('chdens', 'reading input data', abs (ios) ) 1100 call errore ('chdens', 'reading input data', abs (ios) )
end subroutine do_chdens end subroutine do_chdens
! !
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
subroutine plot_1d (nx, m1, x0, e, ngm, g, vgc, alat, plot_out, ounit) subroutine plot_1d (nx, m1, x0, e, ngm, g, rhog, alat, plot_out, ounit)
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
! !
use parameters, only : DP use parameters, only : DP
@ -529,7 +521,7 @@ subroutine plot_1d (nx, m1, x0, e, ngm, g, vgc, alat, plot_out, ounit)
! lattice parameter ! lattice parameter
! G-vectors ! G-vectors
complex(kind=DP) :: vgc (ngm) complex(kind=DP) :: rhog (ngm)
! rho or polarization in G space ! rho or polarization in G space
integer :: i, ig integer :: i, ig
real(kind=DP) :: rhomin, rhomax, rhoint, rhoim, xi, yi, zi, deltax, arg, gr real(kind=DP) :: rhomin, rhomax, rhoint, rhoim, xi, yi, zi, deltax, arg, gr
@ -560,7 +552,7 @@ subroutine plot_1d (nx, m1, x0, e, ngm, g, vgc, alat, plot_out, ounit)
! NB: G are in 2pi/alat units, r are in alat units ! 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) ) arg = 2.d0 * pi * ( xi*g(1,ig) + yi*g(2,ig) + zi*g(3,ig) )
carica(i) = carica(i) + vgc (ig) * cmplx(cos(arg),sin(arg)) carica(i) = carica(i) + rhog (ig) * cmplx(cos(arg),sin(arg))
enddo enddo
enddo enddo
else else
@ -570,13 +562,13 @@ subroutine plot_1d (nx, m1, x0, e, ngm, g, vgc, alat, plot_out, ounit)
! !
! G =0 term ! G =0 term
do i = 1, nx do i = 1, nx
carica (i) = 4.d0 * pi * vgc (1) carica (i) = 4.d0 * pi * rhog (1)
enddo enddo
! G!=0 terms ! G!=0 terms
do ig = 2, ngm do ig = 2, ngm
arg = 2.d0 * pi * ( x0(1)*g(1,ig) + x0(2)*g(2,ig) + x0(3)*g(3,ig) ) 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 ! This displaces the origin into x0
rho0g = vgc (ig) * cmplx(cos(arg),sin(arg)) rho0g = rhog (ig) * cmplx(cos(arg),sin(arg))
! r =0 term ! r =0 term
carica (1) = carica (1) + 4.d0 * pi * rho0g carica (1) = carica (1) + 4.d0 * pi * rho0g
! r!=0 terms ! r!=0 terms
@ -627,7 +619,7 @@ subroutine plot_1d (nx, m1, x0, e, ngm, g, vgc, alat, plot_out, ounit)
end subroutine plot_1d end subroutine plot_1d
! !
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
subroutine plot_2d (nx, ny, m1, m2, x0, e, ngm, g, vgc, alat, & subroutine plot_2d (nx, ny, m1, m2, x0, e1, e2, ngm, g, rhog, alat, &
at, nat, tau, atm, ityp, output_format, ounit) at, nat, tau, atm, ityp, output_format, ounit)
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
! !
@ -642,14 +634,15 @@ subroutine plot_2d (nx, ny, m1, m2, x0, e, ngm, g, vgc, alat, &
! output unit ! output unit
! output format ! output format
character(len=3) :: atm(*) ! atomic symbols character(len=3) :: atm(*) ! atomic symbols
real(kind=DP) :: e(3,2), x0(3), m1, m2, g(3,ngm), alat, tau(3,nat), at(3,3) real(kind=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 ! vectors e1, e2 defining the plane
! origin ! origin
! modulus of e1 ! modulus of e1
! modulus of e2 ! modulus of e2
! G-vectors ! G-vectors
complex(kind=DP) :: vgc (ngm) complex(kind=DP) :: rhog (ngm)
! rho or polarization in G space ! rho or polarization in G space
integer :: i, j, ig integer :: i, j, ig
@ -679,16 +672,16 @@ subroutine plot_2d (nx, ny, m1, m2, x0, e, ngm, g, vgc, alat, &
! !
do i = 1, nx do i = 1, nx
eigx (i) = exp ( (0.d0, 1.d0) * 2.d0 * pi * ( (i - 1) * deltax * & eigx (i) = exp ( (0.d0, 1.d0) * 2.d0 * pi * ( (i - 1) * deltax * &
(e(1,1) * g(1,ig) + e(2,1) * g(2,ig) + e(3,1) * g(3,ig) ) + & (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) ) ) ) (x0 (1) * g(1,ig) + x0 (2) * g(2,ig) + x0 (3) * g(3,ig) ) ) )
enddo enddo
do j = 1, ny do j = 1, ny
eigy (j) = exp ( (0.d0, 1.d0) * 2.d0 * pi * (j - 1) * deltay * & eigy (j) = exp ( (0.d0, 1.d0) * 2.d0 * pi * (j - 1) * deltay * &
(e(1,2) * g(1,ig) + e(2,2) * g(2,ig) + e(3,2) * g(3,ig) ) ) (e2(1) * g(1,ig) + e2(2) * g(2,ig) + e2(3) * g(3,ig) ) )
enddo enddo
do j = 1, ny do j = 1, ny
do i = 1, nx do i = 1, nx
carica (i, j) = carica (i, j) + vgc (ig) * eigx (i) * eigy (j) carica (i, j) = carica (i, j) + rhog (ig) * eigx (i) * eigy (j)
enddo enddo
enddo enddo
enddo enddo
@ -715,7 +708,7 @@ subroutine plot_2d (nx, ny, m1, m2, x0, e, ngm, g, vgc, alat, &
! !
! and we print the charge on output ! and we print the charge on output
! !
if (output_format.eq.0) then if (output_format == 0) then
! !
! gnuplot format ! gnuplot format
! !
@ -724,13 +717,13 @@ subroutine plot_2d (nx, ny, m1, m2, x0, e, ngm, g, vgc, alat, &
write (ounit, '(e25.14)') ( DREAL(carica(i,j)), j = 1, ny ) write (ounit, '(e25.14)') ( DREAL(carica(i,j)), j = 1, ny )
write (ounit, * ) write (ounit, * )
enddo enddo
elseif (output_format.eq.1) then elseif (output_format == 1) then
! !
! contour.x format ! contour.x format
! !
write (ounit, '(3i5,2e25.14)') nx, ny, 1, deltax, deltay write (ounit, '(3i5,2e25.14)') nx, ny, 1, deltax, deltay
write (ounit, '(4e25.14)') ( ( DREAL(carica(i,j)), j = 1, ny ), i = 1, nx ) write (ounit, '(4e25.14)') ( ( DREAL(carica(i,j)), j = 1, ny ), i = 1, nx )
elseif (output_format.eq.2) then elseif (output_format == 2) then
! !
! plotrho format ! plotrho format
! !
@ -739,15 +732,15 @@ subroutine plot_2d (nx, ny, m1, m2, x0, e, ngm, g, vgc, alat, &
write (ounit, '(8f8.4)') (deltay * (j - 1) , j = 1, ny) write (ounit, '(8f8.4)') (deltay * (j - 1) , j = 1, ny)
write (ounit, '(6e12.4)') ( ( DREAL(carica(i,j)), i = 1, nx ), j = 1, ny ) write (ounit, '(6e12.4)') ( ( DREAL(carica(i,j)), i = 1, nx ), j = 1, ny )
write (ounit, '(3f8.4)') x0 write (ounit, '(3f8.4)') x0
write (ounit, '(3f8.4)') (m1 * e (i, 1) , i = 1, 3) write (ounit, '(3f8.4)') (m1 * e1 (i) , i = 1, 3)
write (ounit, '(3f8.4)') (m2 * e (i, 2) , i = 1, 3) write (ounit, '(3f8.4)') (m2 * e2 (i) , i = 1, 3)
elseif (output_format.eq.3) then elseif (output_format == 3) then
! !
! XCRYSDEN's XSF format ! XCRYSDEN's XSF format
! !
call xsf_struct (alat, at, nat, tau, atm, ityp, ounit) call xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
call xsf_datagrid_2d (carica, nx, ny, m1, m2, x0, e, alat, ounit) call xsf_datagrid_2d (carica, nx, ny, m1, m2, x0, e1, e2, alat, ounit)
else else
call errore('plot_2d', 'wrong output_format', 1) call errore('plot_2d', 'wrong output_format', 1)
endif endif
@ -759,7 +752,7 @@ subroutine plot_2d (nx, ny, m1, m2, x0, e, ngm, g, vgc, alat, &
end subroutine plot_2d end subroutine plot_2d
! !
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
subroutine plot_2ds (nx, ny, x0, ngm, g, vgc, output_format, ounit) subroutine plot_2ds (nx, ny, x0, ngm, g, rhog, output_format, ounit)
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
use parameters, only : DP use parameters, only : DP
! !
@ -774,7 +767,7 @@ subroutine plot_2ds (nx, ny, x0, ngm, g, vgc, output_format, ounit)
! radius of the sphere ! radius of the sphere
! G-vectors ! G-vectors
complex(kind=DP) :: vgc (ngm) complex(kind=DP) :: rhog (ngm)
! rho or polarization in G space ! rho or polarization in G space
integer :: i, j, ig integer :: i, j, ig
@ -819,7 +812,7 @@ subroutine plot_2ds (nx, ny, x0, ngm, g, vgc, output_format, ounit)
do i = 1, nx do i = 1, nx
eig = exp ( (0.d0,1.d0) * 2.d0 * pi * & 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) ) ) ( 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) + vgc (ig) * eig carica (i, j) = carica (i, j) + rhog (ig) * eig
enddo enddo
enddo enddo
enddo enddo
@ -869,8 +862,8 @@ subroutine plot_2ds (nx, ny, x0, ngm, g, vgc, output_format, ounit)
end subroutine plot_2ds end subroutine plot_2ds
! !
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
subroutine plot_3d (alat, at, nat, tau, atm, ityp, ngm, g, vgc, & subroutine plot_3d (alat, at, nat, tau, atm, ityp, ngm, g, rhog, &
nx, ny, nz, m1, m2, m3, x0, e, output_format, ounit, dipol) nx, ny, nz, m1, m2, m3, x0, e1, e2, e3, output_format, ounit, dipol)
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
! !
use parameters, only : DP use parameters, only : DP
@ -884,8 +877,8 @@ subroutine plot_3d (alat, at, nat, tau, atm, ityp, ngm, g, vgc, &
! output unit ! output unit
character(len=3) :: atm(*) character(len=3) :: atm(*)
real(kind=DP) :: alat, tau(3,nat), at(3,3), g(3,ngm), e(3,3), x0(3), & real(kind=DP) :: alat, tau(3,nat), at(3,3), g(3,ngm), x0(3), &
m1, m2, m3, dipol(0:3) e1(3), e2(3), e3(3), m1, m2, m3, dipol(0:3)
! lattice parameter ! lattice parameter
! atomic positions ! atomic positions
! lattice vectors ! lattice vectors
@ -894,7 +887,7 @@ subroutine plot_3d (alat, at, nat, tau, atm, ityp, ngm, g, vgc, &
! origin ! origin
! moduli of e1,e2,e3 ! moduli of e1,e2,e3
complex(kind=DP) :: vgc (ngm) complex(kind=DP) :: rhog (ngm)
! rho or polarization in G space ! rho or polarization in G space
integer :: i, j, k, ig integer :: i, j, k, ig
@ -925,22 +918,22 @@ subroutine plot_3d (alat, at, nat, tau, atm, ityp, ngm, g, vgc, &
! !
do i = 1, nx do i = 1, nx
eigx (i) = exp( (0.d0,1.d0) * 2.d0 * pi * ( (i-1) * deltax * & eigx (i) = exp( (0.d0,1.d0) * 2.d0 * pi * ( (i-1) * deltax * &
(e(1,1)*g(1,ig)+e(2,1)*g(2,ig)+e(3,1)*g(3,ig)) + & (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)) ) ) ( x0(1)*g(1,ig)+ x0(2)*g(2,ig)+ x0(3)*g(3,ig)) ) )
enddo enddo
do j = 1, ny do j = 1, ny
eigy (j) = exp( (0.d0,1.d0) * 2.d0 * pi * (j-1) * deltay * & eigy (j) = exp( (0.d0,1.d0) * 2.d0 * pi * (j-1) * deltay * &
(e(1,2)*g(1,ig)+e(2,2)*g(2,ig)+e(3,2)*g(3,ig)) ) (e2(1)*g(1,ig)+e2(2)*g(2,ig)+e2(3)*g(3,ig)) )
enddo enddo
do k = 1, nz do k = 1, nz
eigz (k) = exp( (0.d0,1.d0) * 2.d0 * pi * (k-1) * deltaz * & eigz (k) = exp( (0.d0,1.d0) * 2.d0 * pi * (k-1) * deltaz * &
(e(1,3)*g(1,ig)+e(2,3)*g(2,ig)+e(3,3)*g(3,ig)) ) (e3(1)*g(1,ig)+e3(2)*g(2,ig)+e3(3)*g(3,ig)) )
enddo enddo
do k = 1, nz do k = 1, nz
do j = 1, ny do j = 1, ny
do i = 1, nx do i = 1, nx
carica (i, j, k) = carica (i, j, k) + & carica (i, j, k) = carica (i, j, k) + &
DREAL (vgc (ig) * eigz (k) * eigy (j) * eigx (i) ) DREAL (rhog (ig) * eigz (k) * eigy (j) * eigx (i) )
enddo enddo
enddo enddo
enddo enddo
@ -960,9 +953,9 @@ subroutine plot_3d (alat, at, nat, tau, atm, ityp, ngm, g, vgc, &
do j = 1, ny do j = 1, ny
do i = 1, nx do i = 1, nx
do ipol=1,3 do ipol=1,3
r(ipol)=x0(ipol)+(i-1)*e(ipol,1)*deltax + & r(ipol)=x0(ipol)+(i-1)*e1(ipol)*deltax + &
(j-1)*e(ipol,2)*deltay + & (j-1)*e2(ipol)*deltay + &
(k-1)*e(ipol,3)*deltaz (k-1)*e3(ipol)*deltaz
enddo enddo
fact(i,j,k)=wsweight(r,rws,nrws) fact(i,j,k)=wsweight(r,rws,nrws)
suma=suma+fact(i,j,k) suma=suma+fact(i,j,k)
@ -986,9 +979,9 @@ subroutine plot_3d (alat, at, nat, tau, atm, ityp, ngm, g, vgc, &
rhoabs = rhoabs + abs (carica (i, j, k) ) rhoabs = rhoabs + abs (carica (i, j, k) )
dipol(0) = dipol(0) + fact(i,j,k)*carica (i, j, k) dipol(0) = dipol(0) + fact(i,j,k)*carica (i, j, k)
do ipol=1,3 do ipol=1,3
rijk=x0(ipol)+(i-1)*e(ipol,1)*deltax + & rijk=x0(ipol)+(i-1)*e1(ipol)*deltax + &
(j-1)*e(ipol,2)*deltay + & (j-1)*e2(ipol)*deltay + &
(k-1)*e(ipol,3)*deltaz (k-1)*e3(ipol)*deltaz
dipol(ipol)=dipol(ipol)+fact(i,j,k)*rijk*carica(i,j,k) dipol(ipol)=dipol(ipol)+fact(i,j,k)*rijk*carica(i,j,k)
enddo enddo
enddo enddo
@ -1003,7 +996,7 @@ subroutine plot_3d (alat, at, nat, tau, atm, ityp, ngm, g, vgc, &
print '(/5x,"Min, Max, Total, Abs charge: ",4f10.6)', rhomin, rhomax, & print '(/5x,"Min, Max, Total, Abs charge: ",4f10.6)', rhomin, rhomax, &
rhotot, rhoabs rhotot, rhoabs
if (output_format.eq.4) then if (output_format == 4) then
! !
! "gOpenMol" file ! "gOpenMol" file
! !
@ -1018,7 +1011,8 @@ subroutine plot_3d (alat, at, nat, tau, atm, ityp, ngm, g, vgc, &
! XCRYSDEN's XSF format ! XCRYSDEN's XSF format
! !
call xsf_struct (alat, at, nat, tau, atm, ityp, ounit) call xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
call xsf_datagrid_3d (carica, nx, ny, nz, m1, m2, m3, x0, e, alat, ounit) call xsf_datagrid_3d &
(carica, nx, ny, nz, m1, m2, m3, x0, e1, e2, e3, alat, ounit)
endif endif
deallocate (carica) deallocate (carica)
@ -1033,7 +1027,7 @@ end subroutine plot_3d
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
subroutine plot_fast (alat, at, nat, tau, atm, ityp,& subroutine plot_fast (alat, at, nat, tau, atm, ityp,&
nrx1, nrx2, nrx3, nr1, nr2, nr3, rho, & nrx1, nrx2, nrx3, nr1, nr2, nr3, rho, &
bg, m1, m2, m3, x0, e, output_format, ounit, dipol) bg, m1, m2, m3, x0, e1, e2, e3, output_format, ounit, dipol)
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
! !
use parameters, only : DP use parameters, only : DP
@ -1042,8 +1036,8 @@ subroutine plot_fast (alat, at, nat, tau, atm, ityp,&
output_format, ounit output_format, ounit
character(len=3) :: atm(*) character(len=3) :: atm(*)
real(kind=DP) :: alat, tau (3, nat), at (3, 3), rho(2, nrx1,nrx2,nrx3), & real(kind=DP) :: alat, tau (3, nat), at (3, 3), rho(nrx1,nrx2,nrx3), &
bg (3, 3), e (3, 3), x0 (3), m1, m2, m3, dipol(0:3) bg (3, 3), e1(3), e2(3), e3(3), x0 (3), m1, m2, m3, dipol(0:3)
integer :: nx, ny, nz, nx0, ny0, nz0, nx1, ny1, nz1, i, j, k, i1, j1, k1 integer :: nx, ny, nz, nx0, ny0, nz0, nx1, ny1, nz1, i, j, k, i1, j1, k1
real(kind=DP) :: rhomin, rhomax, rhotot, rhoabs real(kind=DP) :: rhomin, rhomax, rhotot, rhoabs
@ -1059,9 +1053,9 @@ subroutine plot_fast (alat, at, nat, tau, atm, ityp,&
ny0 = nint ( x0(1)*bg(1,2)*nr2 + x0(2)*bg(2,2)*nr2 + x0(3)*bg(3,2)*nr2 ) + 1 ny0 = nint ( x0(1)*bg(1,2)*nr2 + x0(2)*bg(2,2)*nr2 + x0(3)*bg(3,2)*nr2 ) + 1
nz0 = nint ( x0(1)*bg(1,3)*nr3 + x0(2)*bg(2,3)*nr3 + x0(3)*bg(3,3)*nr3 ) + 1 nz0 = nint ( x0(1)*bg(1,3)*nr3 + x0(2)*bg(2,3)*nr3 + x0(3)*bg(3,3)*nr3 ) + 1
! !
if ( e(2,1) .ne. 0.d0 .or. e(3,1) .ne. 0.d0 .or. & if ( e1(2) .ne. 0.d0 .or. e1(3) .ne. 0.d0 .or. &
e(1,2) .ne. 0.d0 .or. e(3,2) .ne. 0.d0 .or. & e2(1) .ne. 0.d0 .or. e2(3) .ne. 0.d0 .or. &
e(1,3) .ne. 0.d0 .or. e(2,3) .ne. 0.d0 ) & e3(1) .ne. 0.d0 .or. e3(2) .ne. 0.d0 ) &
call errore ('plot_fast','need vectors along x,y,z',1) call errore ('plot_fast','need vectors along x,y,z',1)
! find FFT grid points closer to X0 + e1, X0 + e2, X0 + e3 ! find FFT grid points closer to X0 + e1, X0 + e2, X0 + e3
@ -1088,7 +1082,7 @@ subroutine plot_fast (alat, at, nat, tau, atm, ityp,&
do i = nx0, nx1 do i = nx0, nx1
i1 = mod(i-1,nr1)+1 i1 = mod(i-1,nr1)+1
if (i1.le.0) i1 = i1 + nr1 if (i1.le.0) i1 = i1 + nr1
carica (i-nx0+1, j-ny0+1, k-nz0+1) = rho(1, i1, j1, k1) carica (i-nx0+1, j-ny0+1, k-nz0+1) = rho(i1, j1, k1)
enddo enddo
enddo enddo
enddo enddo
@ -1128,9 +1122,9 @@ subroutine plot_fast (alat, at, nat, tau, atm, ityp,&
do j = 1, ny do j = 1, ny
do i = 1, nx do i = 1, nx
do ipol=1,3 do ipol=1,3
r(ipol)=x0(ipol)+(i-1)*e(ipol,1)*deltax + & r(ipol)=x0(ipol)+(i-1)*e1(ipol)*deltax + &
(j-1)*e(ipol,2)*deltay + & (j-1)*e2(ipol)*deltay + &
(k-1)*e(ipol,3)*deltaz (k-1)*e3(ipol)*deltaz
enddo enddo
fact(i,j,k)=wsweight(r,rws,nrws) fact(i,j,k)=wsweight(r,rws,nrws)
suma=suma+fact(i,j,k) suma=suma+fact(i,j,k)
@ -1154,9 +1148,9 @@ subroutine plot_fast (alat, at, nat, tau, atm, ityp,&
rhoabs = rhoabs + abs (carica (i, j, k) ) rhoabs = rhoabs + abs (carica (i, j, k) )
dipol(0) = dipol(0) + fact(i,j,k)*carica (i, j, k) dipol(0) = dipol(0) + fact(i,j,k)*carica (i, j, k)
do ipol=1,3 do ipol=1,3
rijk=x0(ipol)+(i-1)*e(ipol,1)*deltax + & rijk=x0(ipol)+(i-1)*e1(ipol)*deltax + &
(j-1)*e(ipol,2)*deltay + & (j-1)*e2(ipol)*deltay + &
(k-1)*e(ipol,3)*deltaz (k-1)*e3(ipol)*deltaz
dipol(ipol)=dipol(ipol)+fact(i,j,k)*rijk*carica(i,j,k) dipol(ipol)=dipol(ipol)+fact(i,j,k)*rijk*carica(i,j,k)
enddo enddo
enddo enddo
@ -1167,7 +1161,7 @@ subroutine plot_fast (alat, at, nat, tau, atm, ityp,&
rhoabs = rhoabs / (nx-1) / (ny-1) / (nz-1) * m1 * m2 * m3 * alat**3 rhoabs = rhoabs / (nx-1) / (ny-1) / (nz-1) * m1 * m2 * m3 * alat**3
dipol(0) = dipol(0) / suma * omega dipol(0) = dipol(0) / suma * omega
if (omega.gt.m1*m2*m3*alat**3) & if (omega > m1*m2*m3*alat**3) &
write(6,*) 'Warning: the box is too small to calculate dipole' write(6,*) 'Warning: the box is too small to calculate dipole'
print '(/5x,"Min, Max, Total, Abs charge: ",4f10.6)', rhomin, & print '(/5x,"Min, Max, Total, Abs charge: ",4f10.6)', rhomin, &
@ -1177,7 +1171,7 @@ subroutine plot_fast (alat, at, nat, tau, atm, ityp,&
dipol(ipol)=dipol(ipol) / suma *omega*alat dipol(ipol)=dipol(ipol) / suma *omega*alat
enddo enddo
if (output_format.eq.4) then if (output_format == 4) then
! !
! "gopenmol" file ! "gopenmol" file
! !
@ -1188,7 +1182,8 @@ subroutine plot_fast (alat, at, nat, tau, atm, ityp,&
! write XSF format ! write XSF format
! !
call xsf_struct (alat, at, nat, tau, atm, ityp, ounit) call xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
call xsf_datagrid_3d (carica, nx, ny, nz, m1, m2, m3, x0, e, alat, ounit) call xsf_datagrid_3d (carica, nx, ny, nz, m1, m2, m3, x0, &
e1, e2, e3, alat, ounit)
endif endif
! !
deallocate (carica) deallocate (carica)

27
PP/xsf.f90
View File

@ -54,7 +54,7 @@ subroutine xsf_fast_datagrid_3d &
use parameters, only : DP use parameters, only : DP
implicit none implicit none
integer :: nrx1, nrx2, nrx3, nr1, nr2, nr3, ounit integer :: nrx1, nrx2, nrx3, nr1, nr2, nr3, ounit
real(kind=DP) :: alat, at (3, 3), rho(2,nrx1,nrx2,nrx3) real(kind=DP) :: alat, at (3, 3), rho(nrx1,nrx2,nrx3)
! -- ! --
integer :: i1, i2, i3, ix, iy, iz, count, i, ii, & integer :: i1, i2, i3, ix, iy, iz, count, i, ii, &
ind_x(10), ind_y(10),ind_z(10) ind_x(10), ind_y(10),ind_z(10)
@ -94,7 +94,7 @@ subroutine xsf_fast_datagrid_3d &
!ind(count) = ii !ind(count) = ii
else else
write(ounit,'(6e13.5)') & write(ounit,'(6e13.5)') &
(rho(1,ind_x(i),ind_y(i),ind_z(i)),i=1,6) (rho(ind_x(i),ind_y(i),ind_z(i)),i=1,6)
count=1 count=1
!ind(count) = ii !ind(count) = ii
endif endif
@ -104,7 +104,7 @@ subroutine xsf_fast_datagrid_3d &
enddo enddo
enddo enddo
enddo enddo
write(ounit,'(6e13.5:)') (rho(1,ind_x(i),ind_y(i),ind_z(i)),i=1,count) write(ounit,'(6e13.5:)') (rho(ind_x(i),ind_y(i),ind_z(i)),i=1,count)
write(ounit,'(a)') 'END_DATAGRID_3D' write(ounit,'(a)') 'END_DATAGRID_3D'
write(ounit,'(a)') 'END_BLOCK_DATAGRID_3D' write(ounit,'(a)') 'END_BLOCK_DATAGRID_3D'
return return
@ -113,11 +113,11 @@ end subroutine xsf_fast_datagrid_3d
subroutine xsf_datagrid_2d (rho, nx, ny, m1, m2, x0, e, alat, ounit) subroutine xsf_datagrid_2d (rho, nx, ny, m1, m2, x0, e1, e2, alat, ounit)
use parameters, only : DP use parameters, only : DP
implicit none implicit none
integer :: nx, ny, ounit integer :: nx, ny, ounit
real(kind=DP) :: m1, m2, alat, x0(3), e(3,2), rho(2, nx, ny) real(kind=DP) :: m1, m2, alat, x0(3), e1(3), e2(3), rho(2, nx, ny)
! -- ! --
integer :: ix, iy, count, i, ind_x(10), ind_y(10) integer :: ix, iy, count, i, ind_x(10), ind_y(10)
@ -131,14 +131,14 @@ subroutine xsf_datagrid_2d (rho, nx, ny, m1, m2, x0, e, alat, ounit)
! origin ! origin
write(ounit,'(3f10.6)') (0.529177d0*alat*x0(i),i=1,3) ! in ANSTROMS write(ounit,'(3f10.6)') (0.529177d0*alat*x0(i),i=1,3) ! in ANSTROMS
! 1st spanning (=lattice) vector ! 1st spanning (=lattice) vector
write(ounit,'(3f10.6)') (0.529177d0*alat*e(i,1)*m1,i=1,3) ! in ANSTROMS write(ounit,'(3f10.6)') (0.529177d0*alat*e1(i)*m1,i=1,3) ! in ANSTROMS
! 2nd spanning (=lattice) vector ! 2nd spanning (=lattice) vector
write(ounit,'(3f10.6)') (0.529177d0*alat*e(i,2)*m2,i=1,3) ! in ANSTROMS write(ounit,'(3f10.6)') (0.529177d0*alat*e2(i)*m2,i=1,3) ! in ANSTROMS
count=0 count=0
do iy=1,ny do iy=1,ny
do ix=1,nx do ix=1,nx
if (count.lt.6) then if (count < 6) then
count = count + 1 count = count + 1
else else
write(ounit,'(6e13.5)') (rho(1,ind_x(i),ind_y(i)),i=1,6) write(ounit,'(6e13.5)') (rho(1,ind_x(i),ind_y(i)),i=1,6)
@ -157,11 +157,12 @@ end subroutine xsf_datagrid_2d
subroutine xsf_datagrid_3d (rho, nx, ny, nz, m1, m2, m3, x0, e, alat, ounit) subroutine xsf_datagrid_3d &
(rho, nx, ny, nz, m1, m2, m3, x0, e1, e2, e3, alat, ounit)
use parameters, only : DP use parameters, only : DP
implicit none implicit none
integer :: nx, ny, nz, ounit integer :: nx, ny, nz, ounit
real(kind=DP) :: m1, m2, m3, alat, x0(3), e(3,3), rho(nx, ny, nz) real(kind=DP) :: m1, m2, m3, alat, x0(3), e1(3),e2(3),e3(3), rho(nx, ny, nz)
! -- ! --
integer :: ix, iy, iz, count, i, ind_x(10), ind_y(10), ind_z(10) integer :: ix, iy, iz, count, i, ind_x(10), ind_y(10), ind_z(10)
@ -175,11 +176,11 @@ subroutine xsf_datagrid_3d (rho, nx, ny, nz, m1, m2, m3, x0, e, alat, ounit)
! origin ! origin
write(ounit,'(3f10.6)') (0.529177d0*alat*x0(i),i=1,3) ! in ANSTROMS write(ounit,'(3f10.6)') (0.529177d0*alat*x0(i),i=1,3) ! in ANSTROMS
! 1st spanning (=lattice) vector ! 1st spanning (=lattice) vector
write(ounit,'(3f10.6)') (0.529177d0*alat*e(i,1)*m1,i=1,3) ! in ANSTROMS write(ounit,'(3f10.6)') (0.529177d0*alat*e1(i)*m1,i=1,3) ! in ANSTROMS
! 2nd spanning (=lattice) vector ! 2nd spanning (=lattice) vector
write(ounit,'(3f10.6)') (0.529177d0*alat*e(i,2)*m2,i=1,3) ! in ANSTROMS write(ounit,'(3f10.6)') (0.529177d0*alat*e2(i)*m2,i=1,3) ! in ANSTROMS
! 3rd spanning (=lattice) vector ! 3rd spanning (=lattice) vector
write(ounit,'(3f10.6)') (0.529177d0*alat*e(i,3)*m3,i=1,3) write(ounit,'(3f10.6)') (0.529177d0*alat*e3(i)*m3,i=1,3)
count=0 count=0
do iz=1,nz do iz=1,nz

12
TODO
View File

@ -1,8 +1,9 @@
TODO LIST - 24 Apr 2003 TODO LIST - 8 May 2003
INSTALLATION INSTALLATION
- compile fftw by default for PW and CP as well - compile fftw by default for PW and CP as well
(a che serve FFTW_INC_DIR ?)
COMMON COMMON
@ -27,6 +28,8 @@ COMMON
PW PW
- replace "use pwcom" into more "use" statement
- add traceback in error (error_handler module) - add traceback in error (error_handler module)
- bfgs, md : atomic positions should be written in the same - bfgs, md : atomic positions should be written in the same
@ -84,17 +87,18 @@ PH
DOCUMENTATION DOCUMENTATION
- expand, update, verify, etc
- examples for many features are missing - examples for many features are missing
examples should be quicker and easier to verify examples should be quicker and easier to verify
- add a list of FAQ, or AAQ (Already Answered Questions) - expand and update the manual; add a list of FAQ, or of already
answered questions
- add a developer's guide - add a developer's guide
CPV: CPV:
- Documentation close to non-existing. Document how to do empty states.
- find reason for differences in empty states between CP and PW - find reason for differences in empty states between CP and PW
with ultrasoft pps and box grids. If it is a bug, it is serious. with ultrasoft pps and box grids. If it is a bug, it is serious.