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stm2pontas.f90
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stm2pontas.f90
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! Programa para calcular um mapa de condutancia entre duas pontas de STM,
! uma fixa e outra movel. O mapa eh feito sobre uma fita de grafeno armchair.
! Autor: Flavinao Jose dos Santos
! Forschungszentrum Juelich
! Maio de 2014
!Como plotar os gráficos no gnuplot
!pontos:
! plot "./mesh.dat" u 1:2:3 notitle lc palette lw 1 pt 5 , "sitio.dat" notitle pt 7 ps 0.3, "pontafix.dat" notitle pt 7 lw 5 lc 6
!mapa continuo com interpolacao:
! set pm3d map
! set pm3d interpolate 0,0
! splot "./matriz.dat" notitle
INCLUDE "./parametros.f90"
INCLUDE "./modulos.f90"
INCLUDE "./invers.f90"
INCLUDE "./acRBsinf.f90"
INCLUDE "./greensuperficie.f90"
INCLUDE "./greenfcSampleImpHexSOLBComp.f90"
INCLUDE "impureza.f90"
PROGRAM stm2pontas
USE parametros
IMPLICIT NONE
COMPLEX(KIND=8), PARAMETER :: imag=(0.d0,1.d0)
INTEGER, PARAMETER :: Psring=6+(P-1)*4
INTEGER, PARAMETER :: PsrN=Psring*N, PsrHalf=Psring/2
INTEGER :: i, ii, k, kk, l1, j1, l2, j2, iL, iR, nL, nR, iL0, iLf, mvar, &
u, v, nn, m, contpA, contpB, contpAcontpB, Ij, Ji, Jj, contig,&
cont, cont1, contpAmcontig, qq=0, check, check2
INTEGER :: impureza(namostras,N,2,P+1), impurezaux(N,2,P+1)
INTEGER, ALLOCATABLE :: coordsitvizpA(:), coordsitvizpB(:), &
coordaux(:), sitcomptlh(:,:)
COMPLEX(KIND=8), DIMENSION(PsrHalf,PsrHalf) :: Gamma,g1n,gn1
COMPLEX(KIND=8), DIMENSION(PsrN,PsrN) :: Hamt, BBB
COMPLEX(KIND=8) :: gBB
COMPLEX(KIND=8), ALLOCATABLE :: SigmaA(:,:), GammaB(:,:), GammaA(:,:), &
g(:,:), GG(:,:), SigmaB(:,:), GIJ(:,:), &
A(:,:), B(:,:), C(:,:)
REAL(KIND=8) ::x, y, L, R, dL, dR, spin=-1.d0, wi, condt, distpApB, &
valor1, valor2
REAL(KIND=8) :: vetor(3,2), vetor2(3,2), base1(2), base2(2), posicao(2), &
vtcorr(2), vcorner(2), &
vpospA(2), vposatovizpA(2), vpospB(2), vaux(2)
REAL(KIND=8), ALLOCATABLE :: tIA(:,:), tAI(:,:), tJB(:,:), tBJ(:,:), &
dvizpB(:), dvizpA(:), dvizaux(:), matriz(:,:)
CHARACTER(LEN=130) :: nome
PRINT *, "Started."
CALL sortimpureza(impureza)
impurezaux=impureza(1,:,:,:)
! impurezaux=0
! impurezaux(N/2,1,1)=1
! impurezaux(N/2,1,2)=4
WRITE(nome, FMT="(a,i0,a,i0,a,f4.1,a,f4.1,a,f4.1,a,f4.1,a,f4.1,a,i0,a,f4.1,a)") &
"~/output/fgreenCompAcRBinfP",P,"N",N,"t",t,"ctcimpz",concentracao,&
"dmu",fractdmu,"|t|lmda",fractlmda,"|t|timp",fracttimp, &
"t_namost",namostras,"eini",eini,".dat"
check=0
check2=0
OPEN(UNIT=21, FILE=nome, STATUS="OLD", ACTION="READ", IOSTAT=check)
check=1
IF(check/=0) THEN
CALL green(Hamt,Gamma,g1n,gn1,impurezaux,ee,eta,spin)
PRINT *, "Green Function calculated."
ELSE
DO i=1, PsrN
DO m=1, PsrN
READ(UNIT=21, FMT="(D25.17,D25.17)",IOSTAT=check2) valor1, valor2
Hamt(i,m)=valor1+imag*valor2
END DO
END DO
PRINT *, "Green Function read."
END IF
gBB=( (ee+imag*eta-eps0)+SQRT((ee+imag*eta-eps0)**2-4.d0*t**2) )/(2*t**2)
IF(-AIMAG(gBB) < 0.d0) THEN
gBB=( (ee+imag*eta-eps0)-SQRT((ee+imag*eta-eps0)**2-4.d0*t**2) )/(2*t**2)
END IF
vetor(1,:)=dCC*(/1,0/)
vetor(2,:)=dCC*(/-0.5d0, SQRT(3.d0)/2.d0/)
vetor(3,:)=dCC*(/-0.5d0,-SQRT(3.d0)/2.d0/)
base1=vetor(1,:)-vetor(3,:)
base2=vetor(1,:)-vetor(2,:)
! _____L_____
!|___*___*___| R
vaux=base1+base2
L=3.d0*dCC
R=SQRT( (base1(1))**2 + (base1(2))**2 ) / 2
nL=NINT(SQRT(npmesh/(R/L)))
IF(MOD(nL,2)==1) nL=nL+1
nR=NINT(SQRT(npmesh*(R/L)))
dL=L/REAL(nL)
dR=R/REAL(nR)
vcorner=(/ -dCC, -R/2 /)
mvar=NINT(raio/dCC)
IF(mvar==0) mvar=1
valor1=L*mvar+L/2.d0+dCC/2.d0
valor2=R/2
i=2*(2*mvar+1)**2
ALLOCATE( coordsitvizpA(i), coordsitvizpB(i), coordaux(i), dvizpB(i), dvizpA(i) )
ALLOCATE( dvizaux(i), matriz(NINT(nL*(REAL(N-2*mvar)-0.5)),nR*PsrHalf) )
coordsitvizpA=0
coordsitvizpB=0
coordaux=0
dvizpA=0.d0
dvizpB=0.d0
dvizaux=0.d0
OPEN(UNIT=10, FILE="mesh.dat", STATUS="UNKNOWN")
OPEN(UNIT=11, FILE="sitio.dat", STATUS="UNKNOWN")
OPEN(UNIT=12, FILE="pontafix.dat", STATUS="UNKNOWN")
!Determinando os vizinhos da ponta fixa
vpospB=lpB*base1+jpB*base2-centroHex*vetor(1,:)
WRITE(UNIT=12, FMT="(2(f14.10,';'), f14.10)")&
vpospB, 0.d0
CLOSE(UNIT=12)
contpB = 0
DO m=-mvar,mvar
DO nn=-mvar,mvar
l2 = lpB+m
j2 = jpB+nn
IF(j2<l2 .AND. (l2-j2)<2*(P+1)) THEN
vposatovizpA = l2*base1+j2*base2
kk = vposatovizpA(1)/(3.001d0*dCC) + 1
ii = vposatovizpA(2)/(vetor(2,2)+0.001d0) + 1
u = Psring*(kk-1) + ii*MOD(ii,2) + (PsrHalf+ii)*MOD(ii+1,2)
v = u + PsrHalf
vaux=vposatovizpA-vpospB
IF(SQRT(vaux(1)**2+vaux(2)**2)<=raio) THEN
contpB=contpB+1
coordsitvizpB(contpB)=u
dvizpB(contpB)=SQRT(vaux(1)**2+vaux(2)**2)
END IF
vaux=(vposatovizpA+vetor(1,:))-vpospB
IF(SQRT(vaux(1)**2+vaux(2)**2)<=raio) THEN
contpB=contpB+1
coordsitvizpB(contpB)=v
dvizpB(contpB)=SQRT(vaux(1)**2+vaux(2)**2)
END IF
END IF
END DO
END DO
ALLOCATE( tJB(contpB,1), tBJ(1,contpB), SigmaB(contpB,contpB) )
ALLOCATE( GammaB(contpB,contpB) )
wi=0.d0
DO i=1, contpB
wi=wi+EXP(-aa*(dvizpB(i)**2))
END DO
DO i=1, contpB
tJB(i,1)=10.d0*t*EXP( -aa*dvizpB(i)**2 - dvizpB(i)/llamb) / wi
tBJ(1,i)=tJB(i,1)
END DO
SigmaB=MATMUL(tJB*gBB,tBJ)
GammaB=imag*(SigmaB-CONJG(TRANSPOSE(SigmaB)))
DO k=1+mvar, N-mvar
l1=k
j1=k
DO i=1, PsrHalf
l1=l1+MOD(i+1,2)
j1=j1-MOD(i,2)
WRITE(UNIT=11, FMT="(1(f14.10,';'), f14.10)")l1*base1+j1*base2
WRITE(UNIT=11, FMT="(1(f14.10,';'), f14.10)")l1*base1+j1*base2+vetor(1,:)
iL0=1
iLf=nL
IF(k==1+mvar.AND.MOD(i,2)==1) iL0=nL/2 + 1
IF(k==(N-mvar).AND.MOD(i+1,2)==1) iLf=nL/2
DO iL=iL0, iLf
DO iR=1, nR
x=REAL(iL)*dL-dL/2.d0
y=REAL(iR)*dR-dR/2.d0
vpospA=l1*base1+j1*base2+vcorner+(/x,y/)
vaux=vpospA-vpospB
distpApB=SQRT(vaux(1)**2+vaux(2)**2)
contpA=0
coordsitvizpA=0.d0
DO m=-mvar,mvar
DO nn=-mvar,mvar
l2 = l1+m
j2 = j1+nn
IF(j2<l2 .AND. (l2-j2)<2*(P+1)) THEN
vposatovizpA = l2*base1+j2*base2
kk = vposatovizpA(1)/(3.001d0*dCC) + 1
ii = vposatovizpA(2)/(vetor(2,2)+0.001d0) + 1
u = Psring*(kk-1) + ii*MOD(ii,2) + (PsrHalf+ii)*MOD(ii+1,2)
v = u + PsrHalf
vaux=vposatovizpA-vpospA
IF(SQRT(vaux(1)**2+vaux(2)**2)<=raio) THEN
contpA=contpA+1
coordsitvizpA(contpA)=u
dvizpA(contpA)=SQRT(vaux(1)**2+vaux(2)**2)
END IF
vaux=(vposatovizpA+vetor(1,:))-vpospA
IF(SQRT(vaux(1)**2+vaux(2)**2)<=raio) THEN
contpA=contpA+1
coordsitvizpA(contpA)=v
dvizpA(contpA)=SQRT(vaux(1)**2+vaux(2)**2)
END IF
END IF
END DO
END DO
IF(contpA==0) GOTO 10
ALLOCATE( sitcomptlh(contpB,2) )
contig=0
DO ii=1, contpB
DO kk=1, contpA
IF(coordsitvizpB(ii)==coordsitvizpA(kk)) THEN
contig=contig+1
sitcomptlh(contig,:)=(/ii,kk/)
END IF
END DO
END DO
contpAmcontig=contpA-contig
IF(contig/=0) THEN
coordaux=coordsitvizpA
dvizaux=dvizpA
cont1=0
DO ii=1, contpA
cont=0
DO kk=1, contig
IF(ii==sitcomptlh(kk,2)) cont=1
END DO
IF(cont==0) THEN
cont1=cont1+1
coordsitvizpA(cont1)=coordaux(ii)
dvizpA(cont1)=dvizaux(ii)
END IF
END DO
DO ii=1, contig
coordsitvizpA(contpAmcontig+ii)=coordaux(sitcomptlh(ii,2))
dvizpA(contpAmcontig+ii)=dvizaux(sitcomptlh(ii,2))
END DO
coordaux=coordsitvizpB
dvizaux=dvizpB
cont1=0
DO ii=1, contpB
cont=0
DO kk=1, contig
IF(ii==sitcomptlh(kk,1)) cont=1
END DO
IF(cont==0) THEN
cont1=cont1+1
coordsitvizpB(contig+cont1)=coordaux(ii)
dvizpB(contig+cont1)=dvizaux(ii)
END IF
END DO
DO ii=1, contig
coordsitvizpB(ii)=coordaux(sitcomptlh(ii,1))
dvizpB(ii)=dvizaux(sitcomptlh(ii,1))
END DO
wi=0.d0
DO m=1, contpB
wi=wi+EXP(-aa*(dvizpB(m)**2))
END DO
DO m=1, contpB
tJB(m,1)=10.d0*t*EXP( -aa*dvizpB(m)**2 - dvizpB(m)/llamb) / wi
tBJ(1,m)=tJB(m,1)
END DO
SigmaB=MATMUL(tJB*gBB,tBJ)
GammaB=imag*(SigmaB-CONJG(TRANSPOSE(SigmaB)))
END IF
contpAcontpB=contpAmcontig+contpB
ALLOCATE( g(contpAcontpB,contpAcontpB), GG(contpAcontpB,contpAcontpB) )
ALLOCATE( GIJ(contpA,contpB), A(contpA,contpB), B(contpB,contpA), C(contpA, contpA) )
g=0.d0
DO Ii=1, contpAmcontig
DO Ij=1, contpAmcontig
g(Ii,Ij)=Hamt(coordsitvizpA(Ii),coordsitvizpA(Ij))
END DO
DO Jj=1, contpB
g(Ii,contpAmcontig+Jj)=Hamt(coordsitvizpA(Ii),coordsitvizpB(Jj))
END DO
END DO
DO Ji=1, contpB
DO Ij=1, contpAmcontig
g(contpAmcontig+Ji,Ij)=Hamt(coordsitvizpB(Ji),coordsitvizpA(Ij))
END DO
DO Jj=1, contpB
g(contpAmcontig+Ji,contpAmcontig+Jj)=Hamt(coordsitvizpB(Ji),coordsitvizpB(Jj))
END DO
END DO
ALLOCATE( tIA(contpA,1), tAI(1,contpA), SigmaA(contpA,contpA) )
ALLOCATE( GammaA(contpA,contpA) )
wi=0.d0
DO m=1, contpA
wi=wi+EXP(-aa*(dvizpA(m)**2))
END DO
DO m=1, contpA
tIA(m,1)=10.d0*t*EXP( -aa*dvizpA(m)**2 - dvizpA(m)/llamb) / wi
tAI(1,m)=tIA(m,1)
END DO
SigmaA=MATMUL(tIA*gBB,tAI)
GammaA=imag*(SigmaA-CONJG(TRANSPOSE(SigmaA)))
GG=0.d0
CALL invers(g,contpAcontpB)
GG(contpAmcontig+1:contpAcontpB,contpAmcontig+1:contpAcontpB)=-SigmaB
GG(1:contpA,1:contpA)=GG(1:contpA,1:contpA)-SigmaA
GG=GG+g
CALL invers(GG,contpAcontpB)
GIJ=GG(1:contpA,contpAmcontig+1:contpAcontpB)
A=MATMUL(GammaA,GIJ)
B=MATMUL(GammaB,CONJG(TRANSPOSE(GIJ)))
C=MATMUL(A,B)
condt=0.d0
DO m=1,contpA
condt=condt+C(m,m)
END DO
condt=condt*EXP(fatexp*distpApB)!*(distpApB)!EXP(0.19d0*distpApB)
10 CONTINUE
IF(contpA==0) condt=0.d0
WRITE(UNIT=10, FMT="(2(f14.10,';'), f16.10)") vpospA, condt
matriz(INT((vpospA(1)-valor1)/dL)+1,INT((vpospA(2)-valor2)/dR)+1)=condt
IF(contpA/=0) THEN
DEALLOCATE(g, GG, GIJ, tIA, tAI, GammaA, SigmaA, A, B, C, sitcomptlh)
END IF
END DO
END DO
END DO
END DO
OPEN(UNIT=14, FILE="matriz.dat", STATUS="UNKNOWN")
DO ii=1, NINT(nL*(REAL(N-2*mvar)-0.5))
DO kk=1, nR*PsrHalf
WRITE(UNIT=14, FMT="(i0,' ',i0,' ',f16.10)")ii, kk, matriz(ii,kk)
END DO
WRITE(UNIT=14, FMT=*)
END DO
CLOSE(UNIT=14)
check=0
IF(check/=0) THEN
check2=0
PRINT *, "Saving Green Function..."
OPEN(UNIT=21, FILE=nome, STATUS="NEW", ACTION="WRITE", IOSTAT=check2)
IF(check2/=0) THEN
Print*, "Ops! Erro na criacao do arquivo."; stop
END IF
DO i=1, PsrN
DO m=1, PsrN
WRITE(UNIT=21, FMT="(D25.17,D25.17)") Hamt(i,m)
END DO
END DO
PRINT *, "Saved."
END IF
CLOSE(UNIT=21)
END PROGRAM stm2pontas