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density.f90.orig
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density.f90.orig
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subroutine density(spin)
!..................................................................
! It prints out the density from a file along a line or in a
! plane to the file 'out.dat_[i]', where 'i' is a character
! which distinguishes between different plots (if any)
!..................................................................
! 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
implicit none
real*8, dimension(:,:,:),allocatable :: GRID
real*8, parameter :: pi=3.1415927d0
real*8, parameter :: tiny = 0.00001
integer ijk,iErr,lenght
real*8 Dip(3),Quadr(3,3),totdens
character cha,cha2*2
character filen*12,filen1*12,name*6,item*2
logical Dip_Done, Quadr_Done,spin
!
!........... do BCELL = RECC/(2*pi) - it is used in transforming
! grid point coordinates
!
BCELL=RECC/(2*pi)
!........... intitalise the density
!
allocate(GRID(NGX,NGY,NGZ))
GRID=0.0
!___________ set core charges to 0
allocate(Z_atom(NSPEC))
Z_atom=0.0
!
!........... read the density to GRID(iX,iY,iZ).
! The total density 'totdens' is calculated just to take care of
! the calculations.
!
totdens=0.0
!_______________ VASP input
if(Which_Code.eq.' VASP') then
if(.not. spin) then
1 write(*,*) '....... Choose the file to be read in: ......'
write(*,*)
write(*,*) ' C. Total electron density CHGCAR'
write(*,*) ' P. Partial electron density PARCHG'
write(*,*) ' L. Electrostatic potential LOCPOT'
write(*,*) ' Q. Quit: do not read any file'
write(*,*)
write(*,*)'------------>'
read(*,'(a)',err=1) item
if(item.eq.'C') then
name='CHGCAR'
else if(item.eq.'P') then
name='PARCHG'
else if(item.eq.'L') then
name='LOCPOT'
else if(item.eq.'Q') then
return
else
go to 1
end if
else
name='CHGCAR'
end if
write(*,*)'Reading in the density from '//name//' ...'
filen1=' '//name//'.new'
call vasp_dens(grid,totdens,name,spin,iErr)
if(iErr.eq.1) go to 150
!_______________ SIESTA input
else if(Which_Code.eq.'SIESTA') then
write(*,*) 'Reading in the density from '//trim(seed)//'.RHO ...'
filen1=' job.RHO.new'
call siesta_dens(grid,totdens,spin,iErr)
if(iErr.eq.1) go to 150
end if
close (1)
write(*,*) '.....> Total charge = ',totdens/NPLWV,' <.....'
write(*,*)'Done!'
!
!.......... At this stage we have grid(iX,iY,iZ) which contains the
! total charge density of the system
!..................................................................
!
!....................................................................
!............ General part: let us plot just once ...................
!....................................................................
!.... ijk - counts different cycles of calculations (not more than 9),
! i.e. different plots
!
ijk=1
Dip_Done=.false.
Quadr_Done=.false.
!
!............ name of the file for the output
!
2 if(ijk.le.9) then
write(cha,'(i1)') ijk
filen='out.dat_'//cha
lenght=9
else if(ijk.le.99) then
write(cha2,'(i2)') ijk
filen='out.dat_'//cha2
lenght=10
else
write(*,*)'DENSITY: You cannot trial my patience so much!'
go to 100
end if
!
!____________ choose between a line, plane or charge
!
write(*,*)'...... Choose between line or plane ......'
write(*,*)
write(*,'(a33,i2)')' NUMBER OF THE CURRENT PLOT: ',ijk
write(*,*)' pL. Plot density along a line'
write(*,*)' pP. Plot density in a plane'
write(*,*)' CS. Amount of charge inside a sphere'
write(*,*)' Ex. Exploration of the density'
if(Dip_Done) then
write(*,*)' DM. Dipole moment <== DONE!'
else
write(*,*)' DM. Dipole moment'
end if
if(Quadr_Done) then
write(*,*)' QM. Quadrupole moment <== DONE!'
else
write(*,*)' QM. Quadrupole moment'
end if
if(Dip_Done.and.Quadr_Done) write(*,*) &
' vP. Get density via point charges: match moments & potential'
write(*,*)' cA. Cutting atoms out of the density'
write(*,*)' wD. Write non-zero density as '//filen1
write(*,*)' gO. Write density in gOpenMol cube format'
write(*,*)' mD. Get density via point charges: match density'
write(*,*)' Sf. Transform the charge density for a shifted system'
write(*,*)' TH. STM image (Tersoff-Hamann)'
write(*,*)' Q. Return to the previous menu'
write(*,*)
write(*,*)'------------>'
read(*,'(a)',err=3) item
if(item.eq.'pL') then
call line(grid,DIRC,BCELL,VOLC,filen,lenght)
ijk=ijk+1
else if(item.eq.'pP') then
call plane(grid,DIRC,BCELL,VOLC,filen,lenght)
ijk=ijk+1
else if(item.eq.'CS') then
call charge_sph(grid,DIRC,BCELL,VOLC,totdens,filen,lenght)
ijk=ijk+1
else if(item.eq.'Ex') then
call max_dens(grid,DIRC,BCELL,VOLC,totdens)
else if(item.eq.'DM') then
call dipole(grid,totdens,filen,lenght,Dip)
Dip_Done=.true.
else if(item.eq.'QM') then
call quadrpl(grid,Quadr)
Quadr_Done=.true.
else if(item.eq.'vP' .and. Dip_Done .and. Quadr_Done) then
call simulate(grid,Dip,Quadr,filen,lenght)
else if(item.eq.'cA') then
call cut_atoms(grid,totdens)
else if(item.eq.'wD') then
write(*,*)'Writing non-zero elements to a new density file ...'
call write_dens(grid)
ijk=ijk+1
else if(item.eq.'gO') then
call for_gOpenMol(grid)
else if(item.eq.'mD') then
call simul_box(grid)
else if(item.eq.'Sf') then
call shift_charge(grid,DIRC,BCELL)
else if(item.eq.'TH') then
call stm_TH(grid)
else if(item.eq.'Q') then
go to 100
else
go to 3
end if
go to 2
3 write(*,*) "Incorrect item number! Try again!"
go to 2
!
!............ finish
!
100 deallocate(GRID)
deallocate(Z_atom)
return
!
!........... errors
150 write(*,*)'FATAL! Error while opening '//filen1(1:8)//' file!'
deallocate(GRID)
deallocate(Z_atom)
end subroutine density
subroutine simul_box(grid)
!....................................................................
! A box is chosen inside the cell and the density in the box is
! distributed with point charges using a small grid in the box
!....................................................................
use param
use atoms
use menu
implicit none
integer, parameter :: NN0=10
real*8, parameter :: tiny=0.0001
real*8 GRID(NGX,NGY,NGZ),R(3),x(3),R1(3),denval,ch
real*8 Center(3),Sides(3,3),Direct(3,3),Face(3),RecipS(3,3)
real*8 vect(3,3),vecB(3,3),RecipC(3,3),corner(3),PosCh(3),R2(3)
real*8 RecipD(3,3),dip(3),VolBox,da,VolCell,TotCh,chdens,Qlarge,Qsmall
real*8 Pot_Diff,dipm,Vol,rCharge,dV,factor,den,rCh,dQ,Qleft,Qright,ar,a
integer ngrid(3),NRs(3),iQuit,i,j,nChrg,iPnt,Nchrg1,NN2,NN,k
integer ijk,j0,ix,iy,iz,n1,n2,n3,k1,k2,k3,jj,Ncell,NunitCell,nat,i1,i2,i3
real*8, dimension(:,:,:),allocatable :: Poten,Poten1
character iask,cha1,cha2*2
logical Yes_Do,Yes_Pot,Yes_Comp, Yes_Dip
data Center/3*0.0/,ngrid/3*1/,NunitCell/1/
data Face/3*1.0/,TotCh/0.0/,NRs/3*10/,NN2/3/
!
!________ default for the directions of the box sides: along lattice vectors
do i=1,3
Direct(i,1:3)=DIRC(i,1:3)
call normalize(Direct(i,1),Direct(i,2),Direct(i,3))
end do
allocate(Poten(-NN0:NN0,-NN0:NN0,-NN0:NN0))
allocate(Poten1(-NN0:NN0,-NN0:NN0,-NN0:NN0))
!
!................. start the main menu
!
Yes_Do=.false.
Yes_Pot=.false.
Yes_Comp=.false.
Yes_Dip=.false.
1 iQuit=0
write(*,*)'............MENU for SIMULATE in the BOX .............'
write(*,*)'......... Change these parameters if necessary:.......'
write(*,*)
write(*,'(a)') '>>>>> Representation of results: through number of electrons'
write(*,'(a)') '>>>>> Algorithm for the charge integration: <nonconserving>'
write(*,'(a,3(f10.5,a))') ' 1. The box center is at: (', &
Center(1),',',Center(2),',',Center(3),')'
write(*,'(a)')' 2. Directions of the box sides are along:'
write(*,'(10x,a,3(f10.5,a))') &
'1 ',Direct(1,1),',',Direct(1,2),',',Direct(1,3),')'
write(*,'(10x,a,3(f10.5,a))') &
'2 ',Direct(2,1),',',Direct(2,2),',',Direct(2,3),')'
write(*,'(10x,a,3(f10.5,a))') &
'3 ',Direct(3,1),',',Direct(3,2),',',Direct(3,3),')'
do i=1,3
do j=1,3
Sides(i,j)=Direct(i,j)*Face(i)
end do
end do
call BASTR(Sides,RecipS,VolBox,0)
write(*,'(a,3(1x,f10.5))') &
' 3. Lengths of the box sides (in A) are: ',(Face(i),i=1,3)
corner(1)=Center(1)-0.5*(Sides(1,1)+Sides(2,1)+Sides(3,1))
corner(2)=Center(2)-0.5*(Sides(1,2)+Sides(2,2)+Sides(3,2))
corner(3)=Center(3)-0.5*(Sides(1,3)+Sides(2,3)+Sides(3,3))
write(*,'(5x,a,3(1x,f10.5))') &
'>>>> corner of the box is at ',(corner(i),i=1,3)
nChrg=ngrid(1)*ngrid(2)*ngrid(3)
write(*,'(a,3(1x,i3))') &
' 4. The number of charges in each direction: ',(ngrid(i),i=1,3)
write(*,'(5x,a,i5)')'>>>> total number of charges = ',nChrg
do i=1,3
da=Face(i)/ngrid(i)
do j=1,3
vect(i,j)=Direct(i,j)*da
end do
end do
call BASTR(vect,RecipC,VolCell,0)
write(*,'(5x,a,f10.5)')'>>>> the cell volume = ',VolCell
write(*,'(a,3(1x,i3))') &
' 5. The integration grid in each cell of the box: ', &
(NRs(i),i=1,3)
do i=1,3
da=Face(i)/(NRs(i)*ngrid(i))
do j=1,3
vecB(i,j)=Direct(i,j)*da
end do
end do
write(*,'(a)') &
' 6. Scan the box and integrate the charge (reference only):'
if(TotCh.ne.0.0) then
write(*,'(5x,a,f10.5)') &
'>>>> total charge in the box = ',TotCh
write(*,'(5x,a,i10)') &
'>>>> total grid points in the box = ',iPnt
end if
if(Yes_Do) then
write(*,'(a)') &
' 7. Get point charges using the grid specified <= DONE!'
write(*,'(5x,a,i5)')'>>>> total number of charges = ',Nchrg1
write(*,'(5x,a,f10.5)')'>>>> total charge = ',chdens
write(*,'(5x,2(a,f10.5))') &
'>>>> charges between ',Qsmall,' and ',Qlarge
write(*,'(a)') ' 8. Show point charges'
write(*,'(a)') ' 88. Visualise point charges'
write(*,'(a,i3)') &
' 9. Number of unit cells to test the potential: ',NunitCell
NN2=nint( (real(NunitCell)**(0.3333333)-1.)/2. )
NN=2*NN2+1
NunitCell=NN**3
write(*,'(5x,3(a,i3))') &
'>>>> the test box defined as : ',NN,'x',NN,'x',NN
if(Yes_Pot) then
write(*,'(a)') &
' 10. Compare potential with the previous one'
if(Yes_Comp)write(*,'(5x,a,e12.6)')'>>>> error = ',Pot_Diff
else
write(*,'(a)') &
' 10. Calculate the potential at a set of points'
end if
if(Yes_Dip) then
write(*,'(a,f10.5,a)') &
' 11. Calculated dipole moment = ',dipm,' e.A'
else
write(*,'(a,f10.5)') ' 11. Calculate the dipole moment'
end if
else
write(*,'(a)') &
' 7. Get point charges using the grid specified'
end if
write(*,'(a)') '------- G e n e r a l s e t t i n g s ---------'
write(*,'(a)')' An. Coordinates are specified in: '//angstr
write(*,'(a)') &
' Co. Show current atomic positions in fractional/Cartesian'
write(*,'(a)')'------ L e a v e t h e m e n u -------------'
write(*,'(a)')' Q. Return to the previous menu'
write(*,*)
write(*,*)'------> Choose the item and press ENTER:'
read (*,'(a)',err=1) cha2
!
![An]__________ choose the way how the coordinates are given
!
IF(trim(cha2).eq.'An') 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
!
![1]__________ give central point on the plane
!
ELSE IF(trim(cha2).eq.'1') THEN
WRITE(*,*)'Give the center of your box'
call givepoint(Center(1),Center(2),Center(3),angstr)
Yes_Do=.false.
TotCh=0.0
!
![2]__________ change directions of the box sides
!
ELSE IF(trim(cha2).eq.'2') THEN
19 do i=1,3
11 WRITE(*,'(a,i1,a)') &
'Give direction ',i,' for the box as X,Y,Z'
read(*,*,err=11) (Direct(i,j),j=1,3)
call normalize(Direct(i,1),Direct(i,2),Direct(i,3))
end do
call BASTR(Direct,RecipD,Vol,0)
if(Vol.lt.tiny) then
write(*,*)'ERROR! Collinear directions!'
go to 19
end if
Yes_Do=.false.
TotCh=0.0
!
![3]__________ choose lengths of the box sides
!
ELSE IF(trim(cha2).eq.'3') THEN
12 WRITE(*,'(a)')'Give lengths of the box sides (in A)'
read(*,*,err=12) (Face(j),j=1,3)
do j=1,3
Face(j)=abs(Face(j))
if(Face(j).lt.tiny) go to 12
end do
Yes_Do=.false.
TotCh=0.0
!
![4]__________ choose the grid in the box: this grid will
! determine the distribution of point charges by putting
! by one charge in every of its cells
!
ELSE IF(trim(cha2).eq.'4') THEN
13 WRITE(*,'(a)') &
'Specify the number of charges in each direction:'
read(*,*,err=13) (ngrid(i),i=1,3)
do i=1,3
if(ngrid(i).lt.1) go to 13
end do
Yes_Do=.false.
!
![5]__________ number of grid points for each small cell in the box
! (is used for integration)
!
ELSE IF(trim(cha2).eq.'5') THEN
996 write(*,*)'Give the integration grid for every CELL:'
read(*,*,err=996) (NRs(i),i=1,3)
do i=1,3
if(NRs(i).lt.2) go to 996
end do
Yes_Do=.false.
!
![6]__________ integrate the charge in the box (for reference only)
!
ELSE IF(trim(cha2).eq.'6') THEN
write(*,*)'Using conserving algorithm ...'
!
!____________ for statistics (10%, 20%, ...)
ijk=0
j0=NPLWV/10
!
iPnt=0
rCharge=0.0
do iZ=0,NGZ-1
do iY=0,NGY-1
do iX=0,NGX-1
!_____________ ask whether the point (iX,iY,iZ) is inside the box
call ask_box(iX,iY,iZ,Center,Sides,RecipS,DIRC,iask)
if(iask.eq.'y') then
iPnt=iPnt+1
rCharge = rCharge + grid(iX+1,iY+1,iZ+1)
end if
!______________ statistics
ijk=ijk+1
if(ijk/j0*j0.eq.ijk) &
write(*,'(a,i3,a)') '... done ',ijk/j0*10,' %'
end do
end do
end do
TotCh=rCharge/NPLWV
!
![7]_________ in the loop over all cells in the box: use the fine grid NRs()
! to integrate the charge and find its position in the cell
!
ELSE IF(trim(cha2).eq.'7') THEN
write(*,'(a)') &
'Opening the file <charges.sim> for simulation charges...'
open(31,file='charges.sim',form='formatted',status='unknown')
!
!____________ position of the box in the original unit cell (its corner)
!
dV=VolCell/(NRs(1)*NRs(2)*NRs(3))
factor=dV/VOLC
write(*,*)'Using nonconserving algorithm ...'
chdens=0.0
j=0
Qsmall=10000.0
Qlarge=0.0
DO N1=0,ngrid(1)-1
DO N2=0,ngrid(2)-1
DO N3=0,ngrid(3)-1
!____________________ position of the cell in the box
x(1)= N1*vect(1,1)+N2*vect(2,1)+N3*vect(3,1)
x(2)= N1*vect(1,2)+N2*vect(2,2)+N3*vect(3,2)
x(3)= N1*vect(1,3)+N2*vect(2,3)+N3*vect(3,3)
!____________________ position of the cell in the original unit cell
R(1)=x(1)+corner(1)
R(2)=x(2)+corner(2)
R(3)=x(3)+corner(3)
!____________________ integrate the charge in the current cell (rCharge)
! and determine the position of the charge (PosCh)
rCharge=0.0
PosCh(1)=0.0
PosCh(2)=0.0
PosCh(3)=0.0
do k1=0,NRs(1)-1
do k2=0,NRs(2)-1
do k3=0,NRs(3)-1
R2(1)= k1*vecB(1,1)+k2*vecB(2,1)+k3*vecB(3,1)
R2(2)= k1*vecB(1,2)+k2*vecB(2,2)+k3*vecB(3,2)
R2(3)= k1*vecB(1,3)+k2*vecB(2,3)+k3*vecB(3,3)
R1(1)= R2(1)+R(1)
R1(2)= R2(2)+R(2)
R1(3)= R2(3)+R(3)
call reducn(R1,DIRC,BCELL)
call interpolate(R1,BCELL,denval,grid)
den=denval*factor
rCharge = rCharge + den
chdens=chdens + den
PosCh(1)=PosCh(1)+R2(1)*den
PosCh(2)=PosCh(2)+R2(2)*den
PosCh(3)=PosCh(3)+R2(3)*den
end do
end do
end do
!______________________ write the simulating charges to the file;
! find the smallest and the largest charge
if(rCharge.gt.0.0001) then
j=j+1
PosCh(1)=PosCh(1)/rCharge+R(1)
PosCh(2)=PosCh(2)/rCharge+R(2)
PosCh(3)=PosCh(3)/rCharge+R(3)
write(31,'(i5,5x,3(f10.5,x),5x,e16.10)') &
j,(PosCh(i),i=1,3), -rCharge
if(rCharge.ge.Qlarge) Qlarge=rCharge
if(rCharge.le.Qsmall) Qsmall=rCharge
end if
END DO
END DO
END DO
close (31)
WRITE(*,*)'Done! The file <charges.sim> created!'
Nchrg1=j
Yes_Do=.true.
!
![8]__________ show point charges by 15 at a time
!
ELSE IF(trim(cha2).eq.'8' .and. Yes_Do) THEN
write(*,'(a)') &
'Opening the file <charges.sim> for simulation charges...'
open(31,file='charges.sim',form='formatted',status='old')
j=0
46 read(31,*,err=49,end=49) jj, (x(i),i=1,3),rCh
j=j+1
if(j.eq.16) then
j=0
write(*,*)'Press ENTER when ready ...'
read(*,*)
end if
write(*,'(a,i5,a,f10.5,a,3(1x,f10.5))') &
'ch(',jj,')= ',rCh, ' at ',(x(i),i=1,3)
go to 46
49 close (31)
write(*,*)'Press ENTER when ready ...'
read(*,*)
!
![88]__________ visualise point charges
!
ELSE IF(trim(cha2).eq.'88' .and. Yes_Do) THEN
dQ=(Qlarge-Qsmall)/11.0
write(*,*)'Creating a clever input for Xmol ...'
write(*,'(a)') &
'Opening the file <charges.sim> for simulation charges...'
open(31,file='charges.sim',form='formatted',status='old')
write(*,'(a)') &
'Creating the file <charges.xyz> for simulation charges...'
open(33,file='charges.xyz',form='formatted',status='unknown')
write(33,'(i10/)') Nchrg1
86 read(31,*,err=89,end=89) j, (x(i),i=1,3),rCh
do i=1,11
Qleft=Qsmall+dQ*(i-1)
Qright=Qleft+dQ
if(i.eq.11) Qright=Qlarge+0.00001
if(i.eq.1) Qleft=Qsmall-0.00001
if(-rCh.ge.Qleft.and.-rCh.lt.Qright) then
if(i.le.9) then
write(cha1,'(i1)') i
cha2=cha1//' '
else
write(cha2,'(i2)') i
endif
write(33,'(a,5x,3(x,f10.5))')'LV'//cha2,(x(j),j=1,3)
go to 86
end if
end do
write(*,'(a,i5,x,f10.5)') 'ERROR! charge j=',j,rCh
go to 86
89 close (31)
close (33)
!
![9]__________ the number of unit cells where the potential will be calculated
! to assess the convergence
!
ELSE IF(trim(cha2).eq.'9' .and. Yes_Do) THEN
Ncell=(2*NN0+1)**3
43 WRITE(*,'(a,i5,a)') 'Number of unit cell to check the '// &
'potential in (between 27 and ',Ncell,'):'
read(*,*,err=43) NunitCell
if(NunitCell.lt.27) go to 43
NN2=nint( (real(NunitCell)**(0.3333333)-1.)/2. )
if(NN2.gt.NN0) go to 43
Yes_Pot=.false.
!
![10]__________ calculate/compare potential at the center of the neighbouring cells
!
ELSE IF(trim(cha2).eq.'10' .and. Yes_Do) THEN
if(Yes_Pot) then
Poten1=0.0
else
Poten=0.0
end if
write(*,'(a)') 'Opening the file <charges.sim> for simulation charges...'
open(31,file='charges.sim',form='formatted',status='old')
56 read(31,*,err=59,end=59) j, (x(i),i=1,3),rCh
do i1=-NN2,NN2
do i2=-NN2,NN2
do 37 i3=-NN2,NN2
R(1)=i1*DIRC(1,1)+i2*DIRC(2,1)+i3*DIRC(3,1)-x(1)
R(2)=i1*DIRC(1,2)+i2*DIRC(2,2)+i3*DIRC(3,2)-x(2)
R(3)=i1*DIRC(1,3)+i2*DIRC(2,3)+i3*DIRC(3,3)-x(3)
if(i1.eq.0.and.i2.eq.0.and.i3.eq.0) go to 37
ar=sqrt(r(1)*r(1)+r(2)*r(2)+r(3)*r(3))
if(Yes_Pot) then
Poten1(i1,i2,i3)=Poten1(i1,i2,i3)+rCh/ar
else
Poten(i1,i2,i3)=Poten(i1,i2,i3)+rCh/ar
end if
37 end do
end do
end do
go to 56
59 close (31)
if(Yes_Pot) then
Pot_Diff=0.0
do i1=-NN2,NN2
do i2=-NN2,NN2
do i3=-NN2,NN2
a=Poten(i1,i2,i3)-Poten1(i1,i2,i3)
Pot_Diff=Pot_Diff+abs(a)
Poten(i1,i2,i3)=Poten1(i1,i2,i3)
end do
end do
end do
Yes_Comp=.true.
end if
Yes_Pot=.true.
!
![11]_________ calculate the dipole moment of the simulated charge distribution
!
ELSE IF(trim(cha2).eq.'11' .and. Yes_Do) THEN
Dip=0.0
!______________ useful input for the Madelung code (separate)
nat=0
do k=1,NSPEC
do j=1,NspN(k)
nat=nat+1
end do
end do
open(41,file='mad.inp',form='formatted',status='unknown')
write(41,*) Nchrg1+nat
!_________________ nuclear part first
77 write(*,*)'Specify nucleii charges in the order of species:'
read(*,*,err=77) (Z_atom(i),i=1,NSPEC)
nat=0
do k=1,NSPEC
do j=1,NspN(k)
nat=nat+1
!___________________(a) find the right image of this nuclei which is
! inside the box
do n1=-1,1
do n2=-1,1
do n3=-1,1
x(1)=n1*DIRC(1,1)+n2*DIRC(2,1)+n3*DIRC(3,1)+TI(1,nat)
x(2)=n1*DIRC(1,2)+n2*DIRC(2,2)+n3*DIRC(3,2)+TI(2,nat)
x(3)=n1*DIRC(1,3)+n2*DIRC(2,3)+n3*DIRC(3,3)+TI(3,nat)
call ask_box2(x,Center,Sides,RecipS,iask)
if(iask.eq.'y') go to 33
end do
end do
end do
write(*,'(a,i5,a)') &
'ERROR: atom nat=',nat,' is not inside the box!'
write(*,'(a)') 'Make sure the box is large enough!'
go to 1
!___________________(b) calculate the contribution to the dipole moment
33 Dip(1)=Dip(1)+Z_atom(k)*(x(1)-Center(1))
Dip(2)=Dip(2)+Z_atom(k)*(x(2)-Center(2))
Dip(3)=Dip(3)+Z_atom(k)*(x(3)-Center(3))
write(*,'(a,2i4,a,i4,a,3(x,f10.5))')'Atom ',k,j, &
' charge= ',Z_atom(k),' position ',(x(i),i=1,3)
write(41,'(3(f10.5,x),i5)') (x(i),i=1,3),Z_atom(k)
end do
end do
!_________________ electronic part second
write(*,'(a)')'Opening the file <charges.sim> for simulation charges...'
open(31,file='charges.sim',form='formatted',status='old')
ch=0.0
76 read(31,*,err=79,end=79) j, (x(i),i=1,3),rCh
write(41,'(5x,4(f13.8,x))') (x(i),i=1,3),rCh
do i=1,3
Dip(i)=Dip(i)+rCh*(x(i)-Center(i))
end do
ch=ch+rCh
go to 76
79 close (31)
close (41)
jj=j
write(*,'(a,i10)') 'Number of electronic charges found =',jj
write(*,'(a,f10.5)')'Electronic charge found = ',ch
dipm=sqrt(Dip(1)*Dip(1)+Dip(2)*Dip(2)+Dip(3)*Dip(3))
Yes_Dip=.true.
!
![Co].... display atomic positions
!
ELSE IF(trim(cha2).eq.'Co') THEN
call show_atoms()
!
!__________ return to the previous menu
!
ELSE IF(trim(cha2).eq.'Q') THEN
deallocate(Poten)
deallocate(Poten1)
return
ELSE
write(*,*)'ERROR! Try again!'
END IF
go to 1
end subroutine simul_box
subroutine cut_atoms(grid,totdens)
!....................................................................
! The density corresponding to specified atoms will be cut out of
! the density by assigning zeros to the corresponding grid points.
!....................................................................
use param
use atoms
use menu
implicit none
real*8,parameter :: tiny=0.01
real*8 GRID(NGX,NGY,NGZ),R(3),totdens,drad,rCharge1,rCharge2,rCharge3,charg
real*8 rad,factor,dx,dv,c1,rad1,ar,rad2,c2,rCharge4,charge_tot,rCharge,denval
real*8,dimension(:),allocatable :: RadCut,NumE_asked,NumE_nonconserv,NumE_conserv
integer,dimension(:),allocatable :: NumAt
character iask,line*40,answer,cha2*2
logical Yes_Spec,Yes_Rad,Yes_Cut
integer iQuit,NumAtCut,jj,i,im,j,iPnt,iPnt3,i0,i1,n1,n2,jj0,nat,ii,iz,iy,ix
integer k1,k2,k3,isp,ijk,j0
real*8 :: TinyCh=0.0
!......................................................................
!_____ choose the starting point, the smallest and the largest radii,
! the number of points in between and the grid inside the sphere.
! iQuit = 0 - not quit, proceed with plotting in the parent program;
! 1 - quit, do not proceed with plotting.
! method='nonconserv' - for a "non-conserving" algorithm when we scan the
! sphere rather than the UC so that each point
! may enter several times.
!......................................................................
allocate(RadCut(NIONS))
allocate(NumAt(NIONS))
allocate(NumE_asked(NIONS))
allocate(NumE_nonconserv(NIONS))
allocate(NumE_conserv(NIONS))
!
Yes_Spec=.false.
Yes_Rad=.false.
Yes_Cut=.false.
1 iQuit=0
write(*,*)'..............MENU for CUT ...........................'
write(*,*)'......... Change these parameters if necessary:.......'
write(*,*)
write(*,'(a)') '>>>>> Representation of results: through number of electrons'
write(*,'(a)') '>>>>> Algorithm for the charge integration: <nonconserving>'
if(.not.Yes_Spec) then
iQuit=1
NumAtCut=0
jj=0
write(*,'(a)') &
' 1. Specify atoms/electrons to be cut out of the density:'
else
jj=NumAtCut
write(*,'(a)')' 1. Atoms to be cut out of the density:'
write(*,'(a,i5,a)') &
' To be cut ',NumAtCut,' atoms with numbers(electrons):'
do i=1,NumAtCut,6
im=i+5
if(NumAtCut-i.lt.6) im=NumAtCut
write(*,'(5x,15(i3,a,f6.2,a,x))') (NumAt(j),'(',NumE_asked(j),')',j=i,im)
end do
end if
write(*,'(a39,f10.5)') ' 2. The smallest radius (Angstroms): ', RadiusS
write(*,'(a38,f10.5)') ' 3. The largest radius (Angstroms): ',RadiusL
if(Nrad.lt.3) then
iQuit=1
write(*,'(a)') ' 4. The number of points between '// &
'these radii: ... undefined ...'
else
write(*,'(a48,i5)') &
' 4. The number of points between these radii: ',Nrad
dRad=(RadiusL-RadiusS)/(Nrad-1)
end if
write(*,'(a48,i5)') ' 5. X,Y,Z integration grid inside the sphere: ',NRESOLs
if(NRESOLs.le.1) iQuit=1
if(Yes_Rad) then
write(*,'(a)') ' 6. Scan atoms to obtain the radii using charge to cut <= DONE!'
write(*,'(a)') ' 7. Show the list of atoms and their radii + '// &
' exact charge to be cut out'
write(*,'(a,e12.6)') ' 8. The threshhold: the smallest density allowed: ',TinyCh
write(*,'(a)') ' 9. Cut atoms out (current density (in memory) is destroyed!)'
if(Yes_Cut) then
write(*,'(5x,a,f10.5)') &
'Out of the total original density = ',rCharge1
write(*,'(5x,a,i10)') &
'... grid points removed due to radii = ',iPnt
write(*,'(5x,a,f10.5)') &
'... with the density cut out = ',rCharge2
write(*,'(5x,a,i10)') &
'... add. grid points removed due to threshold = ',iPnt3
write(*,'(5x,a,e12.6)') &
'... with the density cut out = ',rCharge4
write(*,'(5x,a,f10.5)') &
'... so that the TOTAL density left is = ',rCharge3
write(*,'(a)') ' 10. Write charges cut out + core charges into a file'
end if
else
write(*,'(a)') ' 6. Scan atoms to obtain the radii using charge to cut'
end if
write(*,'(a)') '------- A t o m i c p o s i t i o n s ---------'
write(*,'(a)') ' Co. Show current atomic positions in fractional/Cartesian'
write(*,'(a)') '------ L e a v e t h e m e n u -------------'
write(*,'(a)')' Q. Return to the previous menu'
write(*,*)
write(*,*)'------> Choose the item and press ENTER:'
read (*,'(a)',err=1) cha2
!
![1]__________ specify atoms/electrons to be cut of the density
!
IF(trim(cha2).eq.'1') THEN
40 write(*,*)'Specify/edit the group of atoms as #1 - #2 '
write(*,*)'associated with the same number of electrons:'
read(*,'(a)') line
do i=1,40
if(line(i:i).eq.'-') go to 41
end do
write(*,*)'ERROR! Dash need to be specified explicitly!'
go to 40
41 i0=i-1
i1=i+1
read(line(:i0),*,err=40) n1
if(n1.lt.1 .or. n1.gt.NIONS) then
write(*,*)'ERROR in the first number!'
go to 40
end if
read(line(i1:),*,err=40) n2
if(n2.lt.n1 .or. n2.gt.NIONS) then
write(*,*)'ERROR in the second number!'
go to 40
end if
42 write(*,*)'Specify electronic charge to be associated' &
//' with these atoms (f10.5)'
read(*,*,err=42) charg
jj0=jj
do 45 i=n1,n2
if(NumAtCut.ne.0) then
do j=1,jj0
if(NumAt(j).eq.i) then
NumE_asked(j)=charg
write(*,'(a,i5,a)') &
'... the target charge on atom',i,' is changed'
go to 45
end if
end do
end if
jj=jj+1
NumAt(jj)=i
NumE_asked(jj)=charg
45 end do
NumAtCut=jj
Yes_Rad=.false.
Yes_Spec=.true.
!
![2,3]__________ give radii
!
ELSE IF(trim(cha2).eq.'2') THEN
10 write(*,*) 'Enter the smallest radius > 0.0 (in Angstroms):'
read(*,*,err=10) RadiusS
if(RadiusS.lt.tiny) go to 10
Yes_Rad=.false.
ELSE IF(trim(cha2).eq.'3') THEN
11 write(*,*) 'Enter the largest radius (in Angstroms):'
read(*,*,err=11) RadiusL
if(RadiusL.lt.0.0) go to 11
Yes_Rad=.false.
!
![4]__________ number of points between RadiusS and RadiusL
!
ELSE IF(trim(cha2).eq.'4') THEN
997 write(*,'(a31,f10.5,a4,f10.5)') 'Give the number of '// &
'different radii: '
read(*,*,err=997) Nrad
if(Nrad.lt.1) go to 997
Yes_Rad=.false.
!
![5]__________ number of grid points inside the sphere
!
ELSE IF(trim(cha2).eq.'5') THEN
996 write(*,*)'Give this number:'
read(*,*,err=996) NRESOLs
if(NRESOLs.lt.2) go to 996
Yes_Rad=.false.
!
![6]__________ calculation: scan all atoms specified in NatAt();
! for every atom loop over radii from RadiusS till RadiusL to
! integrate the charge (possible overalp of spheres is ignored),
! and then interpolate the radius to match the charge in NumE_asked().
! The result is a vector of radii RadCut(i), i=1,..,NumAtCut
!
ELSE IF(trim(cha2).eq.'6') THEN
if(iQuit.ne.0) then
write(*,*)'ERROR! You still have undefined parameters!'
go to 1
end if
DO nat=1,NumAtCut
ii=NumAt(nat)
write(*,'(a,i3)')'Working on the charge for atom ',nat
!__________ get the charge versus radius for this atom.
!__________ make the fitting: get the radius RadCut(nat) to
! match the charge NumE_asked(nat) (linear interpolation)
!
rad1=0.0
c1=0.0
do i=1,Nrad
Rad = dRad * (i-1) + RadiusS
dX=Rad/(NRESOLs/2)
dV=dX*dX*dX
factor=dV/VOLC
!
!_________ charge "non-conserving" algorithm:
! Scan a net of points inside the sphere of Radius using NRESOLs
! and calculate the amount of charge inside Radius
!
rCharge=0.0
do k1=-NRESOLs/2,NRESOLs/2
do k2=-NRESOLs/2,NRESOLs/2
do k3=-NRESOLs/2,NRESOLs/2
R(1)= dX*k1
R(2)= dX*k2
R(3)= dX*k3
aR=sqrt(R(1)*R(1)+R(2)*R(2)+R(3)*R(3))
if(aR.le.Rad) then
R(1)=R(1)+TI(1,ii)
R(2)=R(2)+TI(2,ii)
R(3)=R(3)+TI(3,ii)
call reducn(R,DIRC,BCELL)
call interpolate(R,BCELL,denval,grid)
rCharge = rCharge + denval
end if
end do
end do
end do
charg = rCharge*factor
write(*,'(2(a,f10.5))') '>>> Rad= ',Rad,' charge= ',charg
!______________ check for the interpolation interval
if(NumE_asked(nat).ge.c1 .and. &
NumE_asked(nat).le.charg) then
rad2=Rad
c2=charg
go to 80
else
rad1=Rad
c1=charg
end if
end do
!______________ error: RadiusL is probably too small
write(*,'(a,i3)') &
'ERROR! Cannot find the fit for the atom nat=',nat
go to 1
!_____________ fit the radius
80 RadCut(nat)=rad1+(NumE_asked(nat)-c1)/(c2-c1)*(rad2-rad1)
!
!_____________ calculate the charge using "non-conserving" algorithm again
! for the interpolated radius
!
rCharge=0.0
do k1=-NRESOLs/2,NRESOLs/2
do k2=-NRESOLs/2,NRESOLs/2
do k3=-NRESOLs/2,NRESOLs/2
R(1)= dX*k1
R(2)= dX*k2
R(3)= dX*k3
aR=sqrt(R(1)*R(1)+R(2)*R(2)+R(3)*R(3))
if(aR.le.RadCut(nat)) then
R(1)=R(1)+TI(1,ii)
R(2)=R(2)+TI(2,ii)
R(3)=R(3)+TI(3,ii)
call reducn(R,DIRC,BCELL)
call interpolate(R,BCELL,denval,grid)
rCharge = rCharge + denval