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lev_coulmb.f90
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lev_coulmb.f90
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subroutine lev_coulmb()
!.........................................................................
! Calculates the Coulomb potential (in Ev unless factor=/=1.0) from a
! point-ion lattice in an arbitrary point inside the UC, as well as along
! a line or in a plane.
!.........................................................................
! Charge(species) - ionic charge on each species;
! Q(ion) - ionic charge on each ion in the cell.
! QradI(ion) - atomic radius for the ion used to eliminate
! a singularity in the Madelung potential within the
! sphere of this radius near the ion (in menu.inc);
! QradS(species) - atomic radius for the species (is used to build up QradI)
!.........................................................................
! DIRC - direct lattice vectors
! RECC - reciprocal lattice vectors (with 2*pi)
! VOLC - unit cell volume
!..................................................................
! BCELL - reciprocal lattice vectors (without 2*pi)
!..................................................................
use param
use atoms
use code
use menu
implicit none
real*8 a(3),x(3),tot,dist,distm,dd
real*8,dimension(:),allocatable :: qCharge,Q,QradS
character cha,cha2*2,filen*12
real*8 :: pi=3.141592654,EPSew=1.0E-10,factor=1.0,tiny=0.00001,gEwald,EPSx
integer :: iCharge=0,iChargeS=0,mCharge=0,iOver=0
integer i,j,ijk,lenght,iQuit, iCheck,i1,item,ion
integer iOverlp,ion1,k
!................... memory
allocate(qCharge(NIONS))
allocate(Q(NIONS))
allocate(QradS(NSPEC))
!........... do BCELL = RECC/(2*pi) - it is used in transforming
! grid point coordinates
!
do i=1,3
do j=1,3
BCELL(i,j)=RECC(i,j)/(2*pi)
end do
end do
!
!.......... The "best" Ewald constant gEwald is estimated as:
!
call best_Ewald(DIRC,BCELL,gEwald)
!
!...................... RUN a MENU here ...........................
!....... set up charges, precision, the point of interest (Pnt)
! and a multiplication factor
!..................................................................
!
!....................................................................
!............ General part: let us plot just once ...................
!....................................................................
!.... ijk - counts different cycles of calculations (not more than 9),
! i.e. different plots
!
ijk=1
!
!............ name of the file for the output
!
2 if(ijk.le.9) then
write(cha,'(i1)') ijk
filen='mad.dat.'//cha
lenght=9
else if(ijk.le.99) then
write(cha2,'(i2)') ijk
filen='mad.dat.'//cha2
lenght=10
else
write(*,*)'LEV_COULMB: You cannot trial my patience so much!'
go to 200
end if
iQuit=0
iCheck=0
!
!____________ choose between a line, plane or charge
!
write(*,*)'..............MENU for Madelung potential ...........'
write(*,*)'......... Change these parameters if necessary: .....'
write(*,*)
write(*,'(a33,i2)')' NUMBER OF THE CURRENT PLOT: ',ijk
write(*,*)
write(*,'(a)')' 0. Coordinates are specified in: '//angstr
if(mCharge.eq.0) then
write(*,'(a)') ' 1. Charges on all species are the same: YES'
else
write(*,'(a)') ' 1. Charges on all species are the same: NO'
end if
if(iChargeS.eq.0) then
if(mCharge.eq.0) then
iQuit=1
write(*,'(a)') ' 2. Charges on species: ....... undefined .......'
else
write(*,'(a)') ' 2. Charges on species (not used): UNKNOWN'
end if
else
write(*,'(a)') ' 2. Charges on species: KNOWN'
end if
if(iCharge.eq.0) then
iQuit=1
write(*,'(a)') ' 3. Charges on ions: ....... undefined .......'
else
write(*,'(a)') ' 3. Charges on ions: KNOWN'
end if
write(*,'(a35,e12.6)')' 4. Precision of the summations: ',EPSew
EPSx=-log(EPSew)
write(*,'(a29,e12.6)')' 5. Multiplication factor: ',factor
write(*,'(a)') &
' 6. Calculate the potential at a single point (Volts*factor)'
if(iOver.eq.0) then
write(*,'(a)') &
' 7. Atomic radii (only line/plane): ..... undefined .....'
else
write(*,'(a)') &
' 7. Atomic radii (only line/plane) are given for species:'
do i=1,NSPEC,6
i1=i+5
if(i1.gt.NSPEC) i1=NSPEC
write(*,'(7x,6(f8.5,1x))') (QradS(j),j=i,i1)
end do
end if
write(*,'(a)') ' 8. Calculate the potential along a line (in eV*factor)'
write(*,'(a)') ' 9. Calculate the potential in a plane (in eV*factor)'
write(*,'(a)') ' 10. Quit'
write(*,*)
write(*,*)'------> Choose the item and press ENTER:'
read(*,*,err=100) item
!
!__________ choose the way how the coordinates are given
!
if(item.eq.0) then
if(angstr.eq.'<Fractional>') then
angstr='<Angstroms> '
else if(angstr.eq.'<Angstroms> ') then
angstr='<AtomNumber>'
else if(angstr.eq.'<AtomNumber>') then
angstr='<Fractional>'
end if
!
!__________ choose the method: individually for all ions or through
! the species
!
else if(item.eq.1) then
if(mCharge.eq.0) then
mCharge=1
else
mCharge=0
end if
!
!__________ specify charges on species and assign these charges to
! all ions in Q(ion):
!
else if(item.eq.2) then
20 if(mCharge.eq.0) then
write(*,'(a22,i2,a9)') 'Give charges for each ',NSPEC,' species:'
write(*,'(10(a,x))') (Species(i),i=1,NSPEC)
read(*,*,err=20) (qCharge(i),i=1,NSPEC)
iChargeS=1
write(*,*)'______ charges on ions: ________'
ion=0
tot=0.0
do i=1,NSPEC
do j=1,NspN(i)
ion = ion +1
Q(ion)=qCharge(i)
tot=tot+Q(ion)
write(*,'(a,a,i2,a,i3,a,f10.5)') &
Species(i),' #=',j,' Q(',ion,')=',Q(ion)
end do
end do
write(*,*)'________________________________'
if(abs(tot).gt.tiny) then
write(*,*)'ERROR! Your unit cell is not neutral!'
write(*,*)'Total charge = ', tot
go to 20
end if
iCharge=1
else
write(*,*)'WANRNING! You do NOT need them unless the option 2 is YES!'
end if
!
!__________ specify charges for all ions in the cell individually
!
else if(item.eq.3) then
29 if(mCharge.eq.1) then
write(*,*) 'Give ionic charges individually (in the order):'
ion=1
do i=1,NSPEC
30 write(*,'(a17,i2,a2,i2,a6)') &
'____ The species ',i,': ',NspN(i),' ions:'
read(*,*,err=30) (Q(k),k=ion,ion+NspN(i)-1)
ion=ion+NspN(i)
end do
iCharge=1
write(*,*)'______ charges on ions: ________'
ion=0
tot=0.0
do i=1,NSPEC
do j=1,NspN(i)
ion = ion +1
write(*,'(a4,i2,a3,i2,a3,i3,a2,f10.5)') &
' sp=',i,' #=',j,' Q(',ion,')=',Q(ion)
tot=tot+Q(ion)
end do
end do
write(*,*)'________________________________'
if(abs(tot).gt.tiny) then
write(*,*)'ERROR! Your unit cell is not neutral!'
go to 29
end if
else
write(*,*) 'WANRNING! You do NOT need them unless the option 2 is NO!'
end if
!
!__________ specify the precision of the summations in the Ewald method
!
else if(item.eq.4) then
40 write(*,*)'Give the precision:'
read(*,*,err=40) EPSew
if(EPSew .lt. 1.0e-13) go to 40
!
!__________ specify the multiplication factor
!
else if(item.eq.5) then
45 write(*,*)'Give the multiplication factor:'
read(*,*,err=45) factor
!
!__________ Madelung potential at a point
!
else if(item.eq.6) then
if(iQuit.eq.1) then
write(*,*)'ERROR! You still have undefined parameters!'
go to 2
end if
call pointM(Q,factor,gEwald,EPSx)
ijk=ijk+1
!
!__________ specify atomic radii for every species to eliminate
! singularities near atoms while making plots. Then we check,
! whether the spheres overlap: they should not.
!
else if(item.eq.7) then
46 write(*,*)'Give atomic radii (in Angstroms) for every ', &
NSPEC,' species:'
read(*,*,err=46) (QradS(j),j=1,NSPEC)
ion=0
do i=1,NSPEC
do j=1,NspN(i)
ion = ion +1
QradI(ion)=QradS(i)
write(*,'(a4,i2,a3,i2,a7,i3,a2,f10.5)') &
' sp=',i,' #=',j,' QradI(',ion,')=',QradI(ion)
end do
end do
write(*,*)'Checking if the spheres overlap ...'
iOverlp=0
do ion=1,NIONS
do 50 ion1=ion,NIONS
if(ion.eq.ion1) go to 50
a(1)=TI(1,ion)-TI(1,ion1)
a(2)=TI(2,ion)-TI(2,ion1)
a(3)=TI(3,ion)-TI(3,ion1)
distm=sqrt(a(1)*a(1)+a(2)*a(2)+a(3)*a(3))
do i=-1,1
do j=-1,1
do k=-1,1
x(1) = i*DIRC(1,1)+j*DIRC(2,1)+k*DIRC(3,1) + a(1)
x(2) = i*DIRC(1,2)+j*DIRC(2,2)+k*DIRC(3,2) + a(2)
x(3) = i*DIRC(1,3)+j*DIRC(2,3)+k*DIRC(3,3) + a(3)
dist=sqrt(x(1)*x(1)+x(2)*x(2)+x(3)*x(3))
if(dist.lt.distm) distm=dist
end do
end do
end do
dd=distm-(QradI(ion)+QradI(ion1))
if(dd.lt.0.0) then
iOverlp=1
write(*,'(a24,i3,a5,i3,a12,f5.2,a2)') &
'ERROR! Spheres of atoms ',ion,' and ',ion1, &
' overlap by ',abs(dd),' !'
else
iCheck=1
iOver=1
end if
50 end do
end do
if(iOverlp.eq.1) go to 46
!
!__________ Madelung potential along a line
!
else if(item.eq.8) then
if(iOver.eq.0 .or. iQuit.eq.1) then
write(*,*)'ERROR! You still have undefined parameters!'
go to 2
end if
call lineM(Q,filen,lenght,factor,gEwald,EPSx)
ijk=ijk+1
!
!__________ Madelung potential in a plane
!
else if(item.eq.9) then
if(iOver.eq.0 .or. iQuit.eq.1) then
write(*,*)'ERROR! You still have undefined parameters!'
go to 2
end if
call planeM(Q,filen,lenght,factor,gEwald,EPSx)
ijk=ijk+1
!
!__________ Quit or skip
!
else if(item.eq.10) then
go to 200
else
go to 100
end if
go to 2
100 write(*,*)'Incorrect item number! Try again!'
go to 2
!
!............. finish
200 deallocate(qCharge)
deallocate(Q)
deallocate(QradS)
end subroutine lev_coulmb
subroutine pointM(Q,factor,gEwald,EPSx)
!...................................................................
! Madelung potential at a single point
!...................................................................
use param
use menu
use atoms
implicit none
real*8 :: Q(NIONS),vMad,factor,gEwald,EPSx,pot
real*8, dimension(3) :: Pnt=(/0.0,0.0,0.0/),fPnt(3)
integer :: iCoord=0,iQuit,item,iCheck
!
1 iQuit=0
write(*,*)'..............MENU for Madelung (Point) .............'
write(*,*)'......... Change these parameters if necessary: .....'
write(*,*)
write(*,'(a)')' 0. Coordinates are specified in: '//angstr
if(iCoord.eq.0) then
iQuit=1
write(*,'(a)') ' 1. Point of interest: ....... undefined .......'
else
write(*,'(a38,f10.5,2(a1,f10.5),a1)') &
' 1. Point of interest (Angstroms): (', &
Pnt(1),',',Pnt(2),',',Pnt(3),')'
fPnt(1)=BCELL(1,1)*Pnt(1)+BCELL(1,2)*Pnt(2)+BCELL(1,3)*Pnt(3)
fPnt(2)=BCELL(2,1)*Pnt(1)+BCELL(2,2)*Pnt(2)+BCELL(2,3)*Pnt(3)
fPnt(3)=BCELL(3,1)*Pnt(1)+BCELL(3,2)*Pnt(2)+BCELL(3,3)*Pnt(3)
write(*,'(a38,f10.5,2(a1,f10.5),a1)') &
' Point of interest (fractional): (', &
fPnt(1),',',fPnt(2),',',fPnt(3),')'
end if
write(*,'(a)')' 2. Calculate the potential'
write(*,'(a)')' 3. Quit'
write(*,*)
write(*,*)'------> Choose the item and press ENTER:'
read(*,*,err=100) item
!
!__________ choose the way how the coordinates are given
!
if(item.eq.0) then
if(angstr.eq.'<Fractional>') then
angstr='<Angstroms> '
else if(angstr.eq.'<Angstroms> ') then
angstr='<AtomNumber>'
else if(angstr.eq.'<AtomNumber>') then
angstr='<Fractional>'
end if
!
!__________ give the point
!
else if(item.eq.1) then
call givepoint(Pnt(1),Pnt(2),Pnt(3),angstr)
iCoord=1
!
!__________ calculate the potential
!
else if(item.eq.2) then
if(iQuit.eq.1) then
write(*,*)'ERROR! You still have undefined parameters!'
go to 1
end if
write(*,*)'Please, wait ...'
pot=vMad(Pnt,Q,gEwald,EPSx,iCheck)
write(*,'(a,e12.6)')'Madelung potential: ',pot*factor
!
!__________ Quit
!
else if(item.eq.3) then
return
else
go to 100
end if
go to 1
100 write(*,*)'ERROR! Try again!'
go to 1
end subroutine pointM
subroutine lineM(Q,filen,lenght,factor,gEwald,EPSx)
!....................................................................
! Line Calculation of the Madelung potential
! 31 - unit number for the file filen(1:lenght) with output data.
! iQuit = 0 - all parameters are properly defined; can plot
! 1 - there are undefined parameters; cannot plot
!....................................................................
! Note: the potential of the atom within its radius is calculated
! properly so that there is no discontinuity neither in the potential
! nor in its derivative at the sphere surface.
!....................................................................
use param
use menu
use atoms
implicit none
real*8 :: R(3),Q(NIONS),tiny=0.00001,dzero=0.0,vMad,factor,gEwald,EPSx
real*8 :: fCENTX,fCENTY,fCENTZ,xcoord,a,absden,bCENTX,bCENTY,bCENTZ
character filen*12,Title*50,title_pl*7
integer lenght,iQuit,item,k2,iCheck
data Title/' '/
data title_pl/' '/
logical Yes_Do
!......................................................................
!....................... LINE MENU ....................................
!......................................................................
!_____ choose the vector along the line and normalize it;
! give starting point; give length.
!......................................................................
Yes_Do=.false.
1 iQuit=0
write(*,*)'.............. LINE MENU .......................'
write(*,*)'...... Change these parameters if necessary:....'
write(*,*)
write(*,'(a)')' 0. Coordinates are specified in: '//angstr
write(*,'(a35,f10.5,2(a1,f10.5),a1)') &
' 1. Starting point (Angstroms): (', &
aCENTX,',',aCENTY,',',aCENTZ,')'
fCENTX=BCELL(1,1)*aCENTX+BCELL(1,2)*aCENTY+BCELL(1,3)*aCENTZ
fCENTY=BCELL(2,1)*aCENTX+BCELL(2,2)*aCENTY+BCELL(2,3)*aCENTZ
fCENTZ=BCELL(3,1)*aCENTX+BCELL(3,2)*aCENTY+BCELL(3,3)*aCENTZ
write(*,'(a36,f10.5,2(a1,f10.5),a1)') &
' Starting point (fractional): (', &
fCENTX,',',fCENTY,',',fCENTZ,')'
a=vers0x*vers0x + vers0y*vers0y + vers0z*vers0z
if(a.eq.dzero) then
iQuit=1
write(*,'(a)') ' 2. Vector along the line: ....... undefined .......'
else
write(*,'(a30,f10.5,2(a1,f10.5),a1)') &
' 2. Vector along the line: (',vers0x,',',vers0y,',',vers0z,')'
end if
write(*,'(a44,f10.5)') ' 3. Lenght along the line (in Angstroms): ',width1
write(*,'(a)')' 4. Parameters for the plotting'
if(Yes_Do) then
write(*,'(a)') ' 5. Perform calculation of the potential: file '//filen &
//' <= DONE!'
else
write(*,'(a)') ' 5. Perform calculation of the potential: file '//filen
end if
write(*,'(a)')' 6. Preview the potential'
write(*,'(a)')' 7. Create a postscript file '// &
filen(:lenght)//'.ps for the plot'
write(*,'(a)')' 8. Return to the previous menu'
write(*,*)
write(*,*)'------> Choose the item and press ENTER:'
read(*,*,err=100) item
!
!__________ choose a way how the coordinates are given
!
if(item.eq.0) then
if(angstr.eq.'<Fractional>') then
angstr='<Angstroms> '
else if(angstr.eq.'<Angstroms> ') then
angstr='<AtomNumber>'
else if(angstr.eq.'<AtomNumber>') then
angstr='<Fractional>'
end if
!
!__________ give starting point for the line
!
else if(item.eq.1) then
if(angstr.eq.'<AtomNumber>') &
write(*,*)'Specify the 1st atom to be started from.'
call givepoint(aCENTX,aCENTY,aCENTZ,angstr)
Yes_Do=.false.
!
!__________ give a vector along the line
!
else if(item.eq.2) then
if(angstr.eq.'<AtomNumber>') then
write(*,*)'Specify the 2nd atom to be connected with.'
call givepoint(bCENTX,bCENTY,bCENTZ,angstr)
vers0x=bCENTX-aCENTX
vers0y=bCENTY-aCENTY
vers0z=bCENTZ-aCENTZ
WIDTH1=sqrt( vers0x**2+vers0y**2+vers0z**2 )
else
7 write(*,*)'Give a vector (x,y,z) along your line:'
read (*,*,err=7) vers0x, vers0y, vers0z
end if
call normalize(vers0x,vers0y,vers0z)
Yes_Do=.false.
!
!__________ give length along the line
!
else if(item.eq.3) then
10 write(*,*) 'Enter length (in Angstroms):'
read(*,*,err=10) width1
if(width1.lt.dzero) go to 10
Yes_Do=.false.
!
!__________ give the resolution in either direction, chop values
! and a multiplication factor for the potential, etc.
!
else if(item.eq.4) then
multcon=factor
call choose1()
Yes_Do=.false.
!
!__________ perform calculation of the potential along the line;
!
else if(item.eq.5) then
if(iQuit.ne.0) then
write(*,*)'ERROR! You still have undefined parameters!'
go to 1
end if
write(*,*)'Please, wait ...'
open(31,file=filen(:lenght),status='unknown',form='formatted')
write(*,*)'The file '//filen//' has been opened ...'
write (*,*)'Writing to the file '//filen(1:lenght)//' ...'
do K2=0,NRESOL
R(1)=acentx+k2*vers0x*width1/nresol
R(2)=acenty+k2*vers0y*width1/nresol
R(3)=acentz+k2*vers0z*width1/nresol
call reducn(R,DIRC,BCELL)
absden=vMad(R,Q,gEwald,EPSx,iCheck)
xcoord=k2*width1/nresol
if(lochop.ne.hichop) then
if(absden.gt.hichop) then
absden=hichop
else if(absden.lt.lochop) then
absden=lochop
end if
end if
write(31,*) xcoord,absden*multcon
end do
close (31)
write(*,*)'.... File '//filen(1:lenght)//' has been created! ....'
Yes_Do=.true.
!
!__________ preview the file just created
!
else if(item.eq.6) then
if(Yes_Do) then
call Plot1(filen,lenght,Title,title_pl, &
'Coordinate (A) ', &
'Coulomb potential ', 'Screen', 33,0, &
'N',.false.,dzero,dzero)
else
write(*,*) 'IGNORED! You have to accomplish the item 5 first!'
end if
!
!__________ create a PostScript file of the plot
!
else if(item.eq.7) then
if(Yes_Do) then
write(*,*)'Give the title:'
read(*,'(a)') Title
call Plot1(filen,lenght,Title,title_pl, &
'Coordinate (A) ', &
'Coulomb potential ', 'Postsc', 33,0, &
'N',.false.,dzero,dzero)
else
write(*,*) 'IGNORED! You have to accomplish the item 5 first!'
end if
!
else if(item.eq.8) then
return
else
go to 100
end if
go to 1
100 write(*,*)'ERROR! Try again!'
go to 1
end subroutine lineM
subroutine planeM(Q,filen,lenght,factor,gEwald,EPSx)
!....................................................................
! Plane Calculation of the Madelung potential.
! nfile - unit number for the file filen(1:lenght) with output data.
! iQuit = 0 - all parameters are properly defined; can plot
! 1 - there are undefined parameters; cannot plot
!....................................................................
! Note: the potential of the atom within its radius is calculated
! properly so that there is no discontinuity neither in the potential
! nor in its derivative at the sphere surface.
!....................................................................
use param
use menu
use atoms
implicit none
real*8 pA(2),pB(2),pC(2),R(3),Q(NIONS),vMad,factor,gEwald,EPSx,absden
integer lenght,iQuit,item,k3,k2,lenght3,iCheck
character filen*12, Title*50
data Title/' '/
real*8 :: tiny=0.00001,dzero=0.0,a,fCENTX,fCENTY,fCENTZ,xcoord,ycoord
logical Yes_Do
!......................................................................
!....................... PLANE MENU ...................................
!......................................................................
!_____ choose the vector along the plane normal and normalize it;
! other two vectors lying in the plane are then generated
! (rather arbitrarily though);
! give center point of the plane; give widths.
!......................................................................
Yes_Do=.false.
1 iQuit=0
write(*,*)'..............MENU for PLANE .......................'
write(*,*)'........ Change these parameters if necessary:......'
write(*,*)
write(*,'(a)')' 0. Coordinates are specified in: '//angstr
a=vers1x*vers1x + vers1y*vers1y + vers1z*vers1z
if(a.lt.tiny) then
iQuit=1
write(*,'(a)') ' / 1. Normal vector to the plane: ....... undefined .......'
write(*,'(a)') ' | X1 vector in the plane: ....... undefined .......'
write(*,'(a)') ' | Y1 vector in the plane: ....... undefined .......'
else
write(*,'(a35,f10.5,2(a1,f10.5),a1)') &
' / 1. Normal vector to the plane: (', &
vers1x,',',vers1y,',',vers1z,')'
write(*,'(a31,f10.5,2(a1,f10.5),a1)') &
' | X1 vector in the plane: (', &
vers2x,',',vers2y,',',vers2z,')'
write(*,'(a31,f10.5,2(a1,f10.5),a1)') &
' | Y1 vector in the plane: (', &
vers3x,',',vers3y,',',vers3z,')'
end if
if(icase.eq.1) then
write(*,'(a)') ' \\ 2. The plane has been specified by 3 points: NO'
else if(icase.eq.2) then
write(*,'(a)') ' \\ 2. The plane has been specified by 3 points: YES'
end if
if(icase.eq.2.and.icase1.eq.1) then
write(*,'(a)') ' 3. Central point => the center of the triangle: NO'
else if(icase.eq.2.and.icase1.eq.2) then
write(*,'(a)') ' 3. Central point => the center of the triangle: YES'
aCENTX=(Ra(1)+Rb(1)+Rc(1))/3.
aCENTY=(Ra(2)+Rb(2)+Rc(2))/3.
aCENTZ=(Ra(3)+Rb(3)+Rc(3))/3.
central_p=.true.
end if
if(central_p) then
if(icase.eq.2.and.icase1.eq.2) then
write(*,'(a)') ' Central point on the plane: '
else
write(*,'(a)') ' 4. Central point on the plane: '
end if
write(*,'(a29,f10.5,2(a1,f10.5),a1)') &
' in Angstroms => (',aCENTX,',',aCENTY,',',aCENTZ,')'
fCENTX=BCELL(1,1)*aCENTX+BCELL(1,2)*aCENTY+BCELL(1,3)*aCENTZ
fCENTY=BCELL(2,1)*aCENTX+BCELL(2,2)*aCENTY+BCELL(2,3)*aCENTZ
fCENTZ=BCELL(3,1)*aCENTX+BCELL(3,2)*aCENTY+BCELL(3,3)*aCENTZ
write(*,'(a29,f10.5,2(a1,f10.5),a1)')' in fractional => (', &
fCENTX,',',fCENTY,',',fCENTZ,')'
if(icase.eq.2) then
write(*,'(11x,(a))') 'The reference points A,B,C in (X1,Y1) are given as:'
pA(1)=vers2x*(Ra(1)-aCENTX)+vers2y*(Ra(2)-aCENTY)+ &
vers2z*(Ra(3)-aCENTZ)
pB(1)=vers2x*(Rb(1)-aCENTX)+vers2y*(Rb(2)-aCENTY)+ &
vers2z*(Rb(3)-aCENTZ)
pC(1)=vers2x*(Rc(1)-aCENTX)+vers2y*(Rc(2)-aCENTY)+ &
vers2z*(Rc(3)-aCENTZ)
pA(2)=vers3x*(Ra(1)-aCENTX)+vers3y*(Ra(2)-aCENTY)+ &
vers3z*(Ra(3)-aCENTZ)
pB(2)=vers3x*(Rb(1)-aCENTX)+vers3y*(Rb(2)-aCENTY)+ &
vers3z*(Rb(3)-aCENTZ)
pC(2)=vers3x*(Rc(1)-aCENTX)+vers3y*(Rc(2)-aCENTY)+ &
vers3z*(Rc(3)-aCENTZ)
write(*,13) 'A = (',pA(1),',',pA(2),')'
write(*,13) 'B = (',pB(1),',',pB(2),')'
write(*,13) 'C = (',pC(1),',',pC(2),')'
13 format(15x,a5,f10.5,a1,f10.5,a1)
end if
else
write(*,'(a)') ' 4. Central point on the plane: ....... undefined .......'
end if
write(*,'(a39,f10.5)') ' 5. Width along X1 axis (Angstroms): ',width1
write(*,'(a39,f10.5)') ' 6. Width along Y1 axis (Angstroms): ',width2
write(*,'(a)')' 7. Parameters for the plotting'
write(*,'(a)')' 8. Preview the potential'
if(Yes_Do) then
write(*,'(a)')' 9. Perform calculation for the potential: file '//filen &
//' <= DONE!'
else
write(*,'(a)') ' 9. Perform calculation for the potential: file '//filen
end if
write(*,'(a)')' 10. Return to the previous menu'
write(*,*)
write(*,*)'------> Choose the item and press ENTER:'
read(*,*,err=100) item
!
!__________ choose the way how the coordinates are given
!
if(item.eq.0) then
if(angstr.eq.'<Fractional>') then
angstr='<Angstroms> '
else if(angstr.eq.'<Angstroms> ') then
angstr='<AtomNumber>'
else if(angstr.eq.'<AtomNumber>') then
angstr='<Fractional>'
end if
!
!__________ give a normal vector to the plane and generate two
! others in the plane
!
else if(item.eq.1) then
icase=1
call vector3(DIRC)
Yes_Do=.false.
!
!__________ specify the plane by 3 points
!
else if(item.eq.2) then
icase=2
if(NIONS.le.2 .and. angstr.eq.'<AtomNumber>' ) then
write(*,*)'ERROR! Not enough atoms for this option!'
write(*,*)'Change to <Fractional> or <Angstroms> using 0'
write(*,*)'Hit ENTER when ready ...'
read(*,*)
else
call vector3(DIRC)
end if
Yes_Do=.false.
!
!__________ give a method to choose the central point on the plane
! in the case of 3 points (icase=2)
!
else if(item.eq.3) then
if(icase.eq.2.and.icase1.eq.1) then
icase1=2
aCENTX=(Ra(1)+Rb(1)+Rc(1))/3.
aCENTY=(Ra(2)+Rb(2)+Rc(2))/3.
aCENTZ=(Ra(3)+Rb(3)+Rc(3))/3.
central_p=.true.
Yes_Do=.false.
else if(icase.eq.2.and.icase1.eq.2) then
icase1=1
end if
!
!__________ give central point on the plane in a general way
!
else if(item.eq.4) then
if(iQuit.eq.1) then
write(*,*)'ERROR! You must acomplish the item 1 first!'
else
call centralP(DIRC)
central_p=.true.
Yes_Do=.false.
end if
!
!__________ give length along the X1,Y1 axes
!
else if(item.eq.5) then
10 write(*,*) 'Enter length along X1 axis (in Angstroms):'
read(*,*,err=10) width1
if(width1.lt.dzero) go to 10
Yes_Do=.false.
else if(item.eq.6) then
11 write(*,*) 'Enter length along Y1 axis (in Angstroms):'
read(*,*,err=11) width2
if(width2.lt.dzero) go to 11
Yes_Do=.false.
!
!__________ give the resolution in either direction, chop values
! and a multiplication factor for the density, etc.
!
else if(item.eq.7) then
multcon=factor
call choose3()
Yes_Do=.false.
!
!__________ preview
!
else if(item.eq.8) then
if(iQuit.eq.0.and.central_p) then
open(32,file='test.dat',status='unknown',form='formatted')
write(*,*)'The file test.dat has been opened to preview.'
write(*,*)'Working on previewing. Please, wait ...'
DO K3=-NRESOL_PRV/2,NRESOL_PRV/2
DO K2=-NRESOL_PRV/2,NRESOL_PRV/2
R(1)=acentx+(k2*vers2x*width1 + &
k3*vers3x*width2)/nresol_prv
R(2)=acenty+(k2*vers2y*width1 + &
k3*vers3y*width2)/nresol_prv
R(3)=acentz+(k2*vers2z*width1 + &
k3*vers3z*width2)/nresol_prv
call reducn(R,DIRC,BCELL)
absden=vMad(R,Q,gEwald,EPSx,iCheck)
xcoord=k2*width1/nresol_prv
ycoord=k3*width2/nresol_prv
if(lochop.ne.hichop) then
if(absden.gt.hichop) then
absden=hichop
else if(absden.lt.lochop) then
absden=lochop
end if
end if
write(32,*) xcoord,ycoord,absden*multcon
END DO
write(32,*)
END DO
close(32)
!______ plot the density: previewing
lenght3=8
call Plot3d('test.dat',lenght3,Title, &
'X-coordinate (A) ','Y-coordinate (A) ', &
'Coulomb potential ', 'Screen', 33, &
nclasses,type_prv)
else
write(*,*)'ERROR! You still have undefined parameters!'
end if
!
!__________ real calculation
!
else if(item.eq.9) then
if(iQuit.eq.0.and.central_p) then
open(31,file=filen(:lenght),status='unknown',form='formatted')
write(*,*)'The file '//filen//' has been opened for the PLOT.'
write(*,*)'Working on the real plot: writing to '// &
filen(1:lenght)//' ...'
DO K2=-NRESOL/2,NRESOL/2
DO K3=-NRESOL/2,NRESOL/2
R(1)=acentx+(k2*vers2x*width1+k3*vers3x*width2)/nresol
R(2)=acenty+(k2*vers2y*width1+k3*vers3y*width2)/nresol
R(3)=acentz+(k2*vers2z*width1+k3*vers3z*width2)/nresol
call reducn(R,DIRC,BCELL)
absden=vMad(R,Q,gEwald,EPSx,iCheck)
xcoord=k2*width1/nresol
ycoord=k3*width2/nresol
if(lochop.ne.hichop) then
if(absden.gt.hichop) then
absden=hichop
else if(absden.lt.lochop) then
absden=lochop
end if
end if
write(31,*) xcoord,ycoord,absden*multcon
END DO
END DO
close(31)
write(*,*) '.... File '//filen(1:lenght)//' has been created! ....'
Yes_Do=.true.
else
write(*,*)'ERROR! You still have undefined parameters!'
end if
!
!__________ quit option
!
else if(item.eq.10) then
return
else
go to 100
end if
go to 1
100 write(*,*)'ERROR! Try again!'
go to 1
end subroutine planeM
real*8 function vMad(Pnt,Q,gEwald,EPSx,iCheck)
!.....................................................................
! vMad - Madelung potential at the point Pnt from the whole lattice
! of charges Q(ion).
! iCheck=0 - atomic radii are ignored, i.e. atoms are meant to be
! point charges; the potential near any atom is therefore
! very large; however, exactly at the atomic site it is
! defined properly;
! iCheck=1 - atomic radii play their role: if Pnt happens to be inside
! any atomic sphere (spheres are not allowed to overlap!),
! then the atomic charge is assumed to be uniformly spread
! over the sphere, so that the potential inside the sphere
! produced by this atom is well defined and is calculated
! properly (i.e. from the inside and the outside parts).
! With this definition, the potential exactly at the lattice
! site is NOT the same as the convential Ewald method gives!
!.....................................................................
use param
use atoms
implicit none
real*8 :: Q(NIONS),Pnt(3),a(3),dzero=0.0,EPSx,gEwald,Ew
integer ion,iCheck
do ion=1,NIONS
a(1)=TI(1,ion)-Pnt(1)
a(2)=TI(2,ion)-Pnt(2)
a(3)=TI(3,ion)-Pnt(3)
call Madelung(a,gEwald,EPSx,Ew,iCheck,ion)
vMad=vMad+Q(ion)*Ew
end do
!________ convert to eV (this is the case, however, if factor=1)
! vMad=vMad*51.42322361
!________ convert to Volts (this is the case, however, if factor=1)
! (as in CETEP, see ewaltr.f)
vMad=vMad*14.39976868
end function vMad
subroutine Madelung(X,gEwald,EPSx,Ew,iCheck,ion)
!.......................................................................
! The Coulomb potential (Ew) at the point X from point-ion lattice.
! The Ewald's method is used here.
! Besides, the Evien's idea of organizing the summations over the
! direct and the reciprocal lattices ("by shells") is implemented.
!.......................................................................
! EPSx - the precision of the lattice Ewald's summation for x2:
! EPSx=-ln(EPSew)
!.......................................................................
use param
use atoms
implicit none
real*8 X(3),Xc(3),Y(3),gEwald,EPSx,Ew,gE2,Em0D,Em0I,Em
integer iCheck,ion,N,iDir,iInv,N1,N2,N3
logical FlagD,FlagI,Singul
real*8 :: pi=3.141592654,tiny=0.00001,dzero=0.0,urfc9
real*8 y2,y1,x2,dist,x1,g2,qu,Xg,cosXg
gE2=gEwald*gEwald
Singul=.false.
!.......... put summands and Em to zero:
Em0D=dzero
Em0I=dzero
Em=dzero
!
!....... The both lattices are built by shells numbered using the.......
! index N=0,1,2,... where N=0 belongs to the 0 site; inside every
! shell the lattice vectors are computed as N1*a1+N2*a2+N3*a3,
! where a1,a2,a3 are basic translations (AI for the direct and BI for
! the invers lattices, respectively), and N1,N2,N3 - indices for the
! shell, at least one of them is +N or -N.
!.......................................................................
!
!....... The contributions from all shells N. Construction of the shells
! N by means of the Evien's method.
FlagD=.True.
FlagI=.True.
!....... FlagD and FlagI are logical variables for interrupting of the
! summations over the direct and inverse lattices, respectively. At the
! beginning they are .true. and the summations are allowed. But, if for
! every term in the shell the corresponding contribution is small
! enough, then the variable becomes .false. and suppresses the corresp.
! summation for all sequential shells. If both are .false., the both
! summations are stopped. The property is obtained by checking the
! variables iDir and iInv for 0 values at the end of every shell.
! iDir and iInv are the numbers of sites in the shell which give a
! nonzero contribution).
!
N=-1
30 N=N+1
iDir=0
iInv=0
do N3=-N,N
do N2=-N,N
do 250 N1=-N,N
if(N3.ne.N.and.N3.ne.-N) then
if(N2.ne.N.and.N2.ne.-N) then
if(N1.ne.N.and.N1.ne.-N) go to 250
end if
end if
!
!____________ summation over the direct lattice; if iCheck=1 and the
! distance to the atom y2 < QradI, then the atom 'ion' is first of all
! removed here; then, at the end of the routine, it is added back but
! with a proper contribution.
if( .not.FlagD ) go to 100
Y(1)=N1*DIRC(1,1)+N2*DIRC(2,1)+N3*DIRC(3,1)+X(1)
Y(2)=N1*DIRC(1,2)+N2*DIRC(2,2)+N3*DIRC(3,2)+X(2)
Y(3)=N1*DIRC(1,3)+N2*DIRC(2,3)+N3*DIRC(3,3)+X(3)
Xc(1)=gEwald*Y(1)
Xc(2)=gEwald*Y(2)
Xc(3)=gEwald*Y(3)
y2= Y(1)*Y(1) + Y(2)*Y(2) + Y(3)*Y(3)
y1=sqrt(y2)
x2= y2*gEwald*gEwald
if( x2.le.EPSx ) then
iDir=iDir + 1