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Young-Woo Choe
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,88 +1,106 @@ | ||
| subroutine dos(Nstep,Norb,small,Nw,omega_real,nev_calc,& | ||
| Aff) | ||
| implicit none | ||
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| double precision small,dw,Z | ||
| integer:: Norb,Nstep,nev_calc,nw,ishift,io,itmp,k,i | ||
| double precision::omega_real(nw),pev(nev_calc),E0 | ||
| double precision::Aff(Norb,nw),Aff_tmp(Norb,nw),factor | ||
| double precision:: ap(0:Nstep),bp(0:Nstep),an(0:Nstep),bn(0:Nstep) | ||
| logical even | ||
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| write(6,*) | ||
| write(6,*) "************* SPECTRAL FUNCTION CALCULATION & | ||
| **************" | ||
| write(6,*) | ||
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| Aff(:,:) = 0.D0 | ||
| Aff_tmp(:,:) = 0.D0 | ||
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| open(unit=11,file="apbpanbn.dat",form="unformatted") | ||
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| do i = 1, nev_calc | ||
| ! Diagonal component | ||
| do io = 1, Norb | ||
| read(11) itmp,itmp,E0,pev(i),even,& | ||
| (ap(k),k=0,Nstep),(bp(k),k=0,Nstep), & | ||
| (an(k),k=0,Nstep),(bn(k),k=0,Nstep) | ||
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| call dos_diag(Nstep,Norb,Nw,io,Aff_tmp,omega_real,E0,& | ||
| small,ap,bp,an,bn) | ||
| enddo | ||
| factor = 0.5D0 | ||
| if(even) factor = 1.D0 | ||
| Aff(:,:) = Aff(:,:) + pev(i)*Aff_tmp(:,:)*factor | ||
| if(even) goto 1000 | ||
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| do io = 1, Norb | ||
| read(11) itmp,itmp,E0,pev(i),even,& | ||
| (ap(k),k=0,Nstep),(bp(k),k=0,Nstep), & | ||
| (an(k),k=0,Nstep),(bn(k),k=0,Nstep) | ||
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| call dos_diag(Nstep,Norb,Nw,io,Aff_tmp,omega_real,E0,& | ||
| small,ap,bp,an,bn) | ||
| enddo | ||
| Aff(:,:) = Aff(:,:) + pev(i)*Aff_tmp(:,:)*factor | ||
| 1000 continue | ||
| subroutine dos(omega_real,Aff) | ||
| use ed_config | ||
| use ed_solver | ||
| implicit none | ||
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| integer :: iev,iev_read,iorb,iorb_read,istep,nstep_calcp,nstep_calcn | ||
| double precision :: dw,Z,ev_read,prob_read | ||
| double precision :: omega_real(nw) | ||
| double precision :: Aff(Norb,nw),factor | ||
| double precision :: ap(0:Nstep),bp(0:Nstep),an(0:Nstep),bn(0:Nstep) | ||
| logical even | ||
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| Aff(:,:) = 0.D0 | ||
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| open(unit=119,file="apbpanbn.dat",form="unformatted") | ||
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| do iev = 1, nev_calc | ||
| do iorb = 1, Norb | ||
| read(119) nstep_calcp, nstep_calcn | ||
| read(119) iev_read,iorb_read,ev_read,prob_read,even,& | ||
| (ap(istep),istep=0,nstep_calcp),(bp(istep),istep=0,nstep_calcp), & | ||
| (an(istep),istep=0,nstep_calcn),(bn(istep),istep=0,nstep_calcn) | ||
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| if (iev.ne.iev_read.or.iorb.ne.iorb_read) then | ||
| print *, "Wrong lanczos coefficient : ",iev,iorb,iev_read,iorb_read | ||
| stop | ||
| elseif (abs(ev_read-eigval(iev)%val).gt.1d-10.or. & | ||
| abs(prob_read-eigval(iev)%prob).gt.1d-10) then | ||
| print *, "Eigenvalue mismatch : ",iev,iorb,ev_read,prob_read, & | ||
| eigval(iev)%val, eigval(iev)%prob | ||
| stop | ||
| endif | ||
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| call dos_diag(iorb,aff,omega_real,nev_calc,eigval(iev)%val,eigval(iev)%prob,& | ||
| even,nstep_calcp,nstep_calcn,ap,bp,an,bn) | ||
| enddo | ||
| close(11) | ||
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| return | ||
| end | ||
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| SUBROUTINE dos_DIAG(Nstep,Norb,Nw,io,Aff,omega_real,E0,& | ||
| small,ap,bp,an,bn) | ||
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| implicit none | ||
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| integer i,j,k,io,Nstep,nw,Norb | ||
| double precision:: omega_real(Nw),small | ||
| double precision:: an(0:Nstep),bn(0:Nstep),ap(0:Nstep),bp(0:Nstep) | ||
| if(even) goto 1000 | ||
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| do iorb = 1, Norb | ||
| read(119) nstep_calcp, nstep_calcn | ||
| read(119) iev_read,iorb_read,ev_read,prob_read,even,& | ||
| (ap(istep),istep=0,nstep_calcp),(bp(istep),istep=0,nstep_calcp), & | ||
| (an(istep),istep=0,nstep_calcn),(bn(istep),istep=0,nstep_calcn) | ||
| if (iev.ne.iev_read.or.iorb.ne.iorb_read) then | ||
| print *, "Wrong lanczos coefficient : ",iev,iorb,iev_read,iorb_read | ||
| stop | ||
| elseif (abs(ev_read-eigval(iev)%val).gt.1d-10.or. & | ||
| abs(prob_read-eigval(iev)%prob).gt.1d-10) then | ||
| print *, "Eigenvalue mismatch : ",iev,iorb,ev_read,prob_read, & | ||
| eigval(iev)%val, eigval(iev)%prob | ||
| stop | ||
| endif | ||
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| call dos_diag(iorb,aff,omega_real,nev_calc,eigval(iev)%val,eigval(iev)%prob,& | ||
| even,nstep_calcp,nstep_calcn,ap,bp,an,bn) | ||
| enddo | ||
| 1000 continue | ||
| enddo | ||
| close(119) | ||
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| double complex:: ztmp, cpx_omega,grx | ||
| double precision:: Aff(Norb,Nw),pi,E0 | ||
| parameter(pi=acos(-1.0D0)) | ||
| return | ||
| end subroutine dos | ||
|
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| do j = 1, Nw | ||
| subroutine dos_diag(iorb,aff,omega_real,nev_calc,ev,prob,even,nstep_calcp,nstep_calcn,& | ||
| ap,bp,an,bn) | ||
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| cpx_omega=dcmplx(E0+omega_real(j),small) | ||
| grx = bp(Nstep)/(cpx_omega-ap(Nstep)) | ||
| do k = Nstep-1, 0, -1 | ||
| grx = bp(k)/(cpx_omega-ap(k)-grx) | ||
| enddo | ||
| use ed_config | ||
| implicit none | ||
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| ztmp = grx | ||
| integer :: iorb, nev_calc, nstep_calcp, nstep_calcn | ||
| logical :: even | ||
| double precision :: omega_real(nw),ev,prob | ||
| double precision :: an(0:nstep_calcn),bn(0:nstep_calcn),ap(0:nstep_calcp),bp(0:nstep_calcp) | ||
| double precision:: Aff(Norb,Nw) | ||
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| integer :: iw, istep | ||
| double precision :: factor | ||
| double complex:: gr_tmp, cpx_omega, grx | ||
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| if (even) then | ||
| factor = 1.0D0 | ||
| else | ||
| factor = 0.5D0 | ||
| endif | ||
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| do iw = 1, Nw | ||
| cpx_omega = cmplx(ev+omega_real(iw),small) | ||
| gr_tmp = bp(nstep_calcp)/(cpx_omega-ap(nstep_calcp)) | ||
| do istep = nstep_calcp-1, 0, -1 | ||
| gr_tmp = bp(istep)/(cpx_omega-ap(istep)-gr_tmp) | ||
| enddo | ||
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| cpx_omega = dcmplx(omega_real(j)-E0,small) | ||
| grx = bn(Nstep)/(cpx_omega+an(Nstep)) | ||
| do k = Nstep-1, 0, -1 | ||
| grx = bn(k)/(cpx_omega+an(k)-grx) | ||
| enddo | ||
| grx = ztmp+grx | ||
| Aff(io,j) = -aimag(grx)/pi | ||
| enddo | ||
| grx = gr_tmp | ||
|
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| return | ||
| end | ||
| cpx_omega = cmplx(omega_real(iw)-ev,small) | ||
| gr_tmp = bn(nstep_calcn)/(cpx_omega+an(nstep_calcn)) | ||
| do istep = nstep_calcn-1, 0, -1 | ||
| gr_tmp = bn(istep)/(cpx_omega+an(istep)-gr_tmp) | ||
| enddo | ||
| grx = grx + gr_tmp | ||
| Aff(iorb,iw) = -aimag(grx)/pi | ||
| enddo | ||
|
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| return | ||
| end subroutine dos_diag |
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