read.me

已经编译好的levoo程序

lev00
^^^^^

19.09.2003  Version 2.0 
^^^^^^^^^^^^^^^^^^^^^^^

(1) some small bugs corrected.

(2) Added support for SIESTA (with some help from Adam Foster):

- lev00 can now fully support charge and spin density options
- due to a problem in setting users k-points to SIESTA, there
  is still no support for DOS and PDOS.

To compile lev00, you need param.inc file. The get one, run

get_param_siesta

(which is in TOOLS/SIESTA_Tools and should be compiled only once). It
will read the final geometry file *.XV and the density file *.RHO to
construct param.inc file. Then, as usual, run lev00.comp to get lev00
in your working directory.

22.01.2004 Version 2.1
^^^^^^^^^^^^^^^^^^^^^^^

(1) do_param.f: do_param writes ISPIN variable to the param.inc file.

(2) lev00 (several files): spin 1,2 for spin-polarised calculations 
    is recognised by lev00 when doing various DOS; no need now to
    copy band.out.1 (or .2) into band.out for each spin; when going
    into any of the DOS options, lev00 asks which spin if ISPIN=2.
    In the case of a spin-polarised calculation any DOS is without
    the spin prefactor of 2.

(3) lev00.f: structure of the main routine has been simplified considerably
    and is now more transparent; some CASTEP/CETEP options are not visible
    if VASP or SIESTA are on and vice versa.

(4) when searching for a string consisting of 2 or 3 words, the string
    is broken down into words; this means that number of spaces
    between the words does not matter anymore. This is useful if
    e.g. the number of spaces was changed in the output file of the PW code
    which lev00 needs (as e.g. happenned between versions 4.4. and 4.6
    of vasp)  

1.02.2004 Version 2.2
^^^^^^^^^^^^^^^^^^^^^^

(1) a bug in lev00.f: a call to prep_plot() in potion MAP was missing
(2) added option 44 in the plane menu: after the plane is chosen
(i.e. the normal, central point and the dimensions), one can choose
another plane parallel to the existing one. Note that if the plane was
chosen using 3 points methos, you will have to choose the same plane again by
specifying the normal only (it is diplayed in the menu), so that the
3-point  method becomes off.


30.3.2004 - 15.04.2004  Version 2.3
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
(1) a bug in density.f related to reading density of siesta (thanks to Ross)

(2) a bug in input00.f in setting up the first k-point while reading
siesta input (actually, is not used)

(3) menus in plot_add.f, simulate.f and density.f changed: 
 - to allow character inputs instead of only numbers; 
 - 'An' to choose the way coordinates are given; 
 - 'Co' is added in all menus options related to density to view atomic
   positions in fractional/Cartesian format
 - 'Q' is used to quit 
This all is in accord with the general implementation of menus in tetr.
Still, other menus will have to be modified accordingly - later!

(4) atomic species are now asked every time lev00 is started and the
coordinates are read in
(changes in: lev00.f, lev00.inc, mendeleev.inc, input00.f)

(5) density reading routines (vasp, siesta) have been moved from density.f
to a separate file read_density.f

(6) a bug in a routine reading siesta density has been corrected; it
affected only the units of the density array grid()
(the file affected: read_density.f)

(7) insignificant changes in density.f 

(8) A MAJOR NEW DEVELOPMENT: a new option added in the density menu (#10) 
allowing to write input files to gOpenMol to plot "orbitals" out of the 
density; two files are produced (both are needed): 

 - gOpenMol.cube containing the density and atomic positions in the
specific format; all atomic positions are printed (they are not actually used 
by gOpenMol which is a bit of a puzzle); the density is printed on a grid
within a box (the density box) to be specified; the box may run across 
several cells or overlap with several adjacent cells, etc.

 - gOpenMol.xyz which contains atomic positions (again!); two options
   are available (the XY option in the menu):
      - all cell atoms
      - only atoms within the density box (a larger box can also be chosen
        using the option 3 in the menu; the latter appears if the appropriate
         XY menu option has been chosen)

Files affected: density.f

What you need to do with gOpenMol:
 - read the gOpenMol.xyz file by going to: 
        File -> Import -> Coord -> Browse -> Apply
 - read in the gOpenMol.cube file by going to:
        Run -> gCube2plt/g94cub2pl (cube) -> Browse -> Apply
   which should produce an output in the window to be openned finished by 
   "Job done ..."; it produces a file gOpenMol.plt
 - then plot by reading the gOpenMol.plt:
        Plot -> Contour -> Browse -> Import File 
You will find the min and max values of the density; choose the density value
in the boxes underneath the min/max info and click Apply: the density will be
shown alongside the atomic positions in the same window; you will be able to 
rotate the image.

To make the density transparent, click on Details opposite to the chosen 
density level and change the Opacity level, then click Apply. It is possible 
to plot several density levels in the same way by filling in several density
levels and then changing their opacities.

To see atoms better, use: 
        View -> Atom Type 
and then the option Licorice with e.g. Cyl.rad = 0.1 and Sph. rad. = 0.3.
To have different radii for different species, use CPK as well.
See the gOpenMol manual for more instructions.
gOpenMol is freely available at: http://www.csc.fi/gopenmol/


8.10.2004  Version 2.4
^^^^^^^^^^^^^^^^^^^^^^
1. cosmetic changes in get_all_from_SIESTA  (au_A,A_au)
   (file: input00.f)
2. similar cosmatic changes in siesta_dens 
   (file: read_density.f)
3. multiplication factor for the density used in line/plane options (multcon) 
   has been changed from 100 to 1, since the density is given in actual units
   (A^-3) 
   (files: menu.f, plot_add.f)
4. an option [Ap] is added to the plane menu to show (X,Y) positions of all atoms
   with respect to the local coordinate system fixed with the plane including
   the out-of-plane distance
   (files: density.f, plot_add.f)
5. the title line in the CONTCAR file is also printed on the screen for
   convenience to have the order of species 
   (file: input00.f)

24.11.2004  Version 2.41
^^^^^^^^^^^^^^^^^^^^^^^^
1. some minor changes to comply with Intel fortran-90 compiler
   [files: almost all]
2. make00.lev changed
3. new file tools_strings.f created that contains all the strings routines. A trick 
   in those to port an variable lenths string has been removed to comply with fortran
   rules.
   [file: inpu00.f]
4. PROCAR file with projected DOS is now working with option LORBIT=11 of VASP. Still, 
   only total p and d contributions are worked out by lev00, although all components of
   those are available in PROCAR. Can easily be taken into account as well, but later.
   [file: input00.f]

10.1.2005 Version 2.42
^^^^^^^^^^^^^^^^^^^^^^

1. another format for reading k-points from the OUTCAR file implemented as the
one existed before did not seem to appear in the OUTCAR file  in some cases
   [file: input00.f]


19.1.2005 Version 2.43
^^^^^^^^^^^^^^^^^^^^^^

1. can read unformatted siesta RHO (electron/spin density) files as well; detects 
   automatically if the file is formatted or unformatted. [Note: may not work
   if the unformatted RHO file was produced on another platform.]
   [files: read_density.f, SIESTA_Tools/get_param_siesta.f]
2. a debugging printout removed from vasp_dens() routine.
   [file: read_density.f]

2.2.2005 Version 2.44
^^^^^^^^^^^^^^^^^^^^^

1. Makefile make00.lev updated.
2. XY option in gOpenMol menu of the dnesity menu: default changed to keeping
   atoms inside the box.
   [file: density.f]
3. a bug in for_gOpenMol() routine (wrong calculation of center()) corrected.
   [file: density.f]
4. a very subtle bug (thanks to Chris!) in for_gOpenMol() routine, that
   resulted in a shift of the countour surfaces with respect to the geometry, 
   corrected.
   [file: density.f]

24.7.2005 Version 2.45
^^^^^^^^^^^^^^^^^^^^^^

1. the main menu corrected
   [file: lev00.f]]
2. English in several menus and some unimportant bugs (in calling plot() routine)
   [file: menu.f, prep_dos.f, prep_disp.f, plot_add.f, lev_coulomb,f, dipole.f]
3. several little bugs in the plane menu (affected only the menu look) fixed
   [file: plot_add.f]
4. some cosmetic changes in charge, dipole and quadrupole routines menus
   [files: dipole.f, plot_add.f]
5. a tiny uninportant bug in calling Plot_Explr() routine fixed
   [file: plot_add.f]
6. option 7 of the density menu is linked to CASTEP only
   [file: density.f]
7. removed 'island' message (given if option 4 of the main menu) for VASP and
   SIESTA
   [file: input00.f]
8. option 4 of the main menu is directly linked to CASTEP/CETEP only; in the
   case of VASP, the file name is asked (CHGCAR, PARCHG or LOCPOT) before
   reading in
   [file: lev00.f, density.f, input00.f]
9. manipulation option rewritten from scratch; includes SIESTA as well this time
   [files: lev00.f, manip_dens.f, density.f, read_density.f, make00.lev, tools_strings.f]
10. option 4 -> 4  removed (writing partial density)
   [file: prep_pl0.f]
11. option 8 of the main menu (shift density) was moved to the density menu as
   option 12 that allowed generalise it for any code
   [files: lev00.f, density.f, make00.lev]
   [file removed: shift_charge.f]