mirror of https://github.com/triqs/dft_tools
288 lines
11 KiB
Fortran
288 lines
11 KiB
Fortran
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c ******************************************************************************
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c
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c TRIQS: a Toolbox for Research in Interacting Quantum Systems
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c
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c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn
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c
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c TRIQS is free software: you can redistribute it and/or modify it under the
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c terms of the GNU General Public License as published by the Free Software
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c Foundation, either version 3 of the License, or (at your option) any later
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c version.
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c
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c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
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c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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c details.
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c
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c You should have received a copy of the GNU General Public License along with
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c TRIQS. If not, see <http://www.gnu.org/licenses/>.
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c
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c *****************************************************************************/
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SUBROUTINE outband
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C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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C %% %%
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C %% This subroutine creates the output file case.outband, with all %%
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C %% the informations necessary for the computation of the spectral %%
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C %% function of the system. %%
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C %% %%
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C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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C Definition of the variables :
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C -----------------------------
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USE almblm_data
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USE bands
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USE common_data
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USE file_names
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USE prnt
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USE projections
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USE reps
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IMPLICIT NONE
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C
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INTEGER :: iorb, icrorb, irep, isrt
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INTEGER :: l, m, is, i1, i2, i
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INTEGER :: ik, il, ib, ir, n
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INTEGER :: ind1, ind2, iatom
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C
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WRITE(buf,'(a)')'Writing the file case.outband...'
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CALL printout(0)
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C
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C ======================================
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C Informations about the chosen k-path :
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C ======================================
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C
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C Number of k-points along the chosen k-path
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WRITE(ouband,'(i6)') nkband
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C Description of the number of bands in the energy window at each k_point
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C
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DO is=1,ns
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C If SO is considered, the number of up and dn bands are the same.
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IF ((ifSP.AND.ifSO).and.(is.eq.2)) cycle
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DO ik=1,nk
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WRITE(ouband,'(i6)')
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& ABS(kp(ik,is)%nb_top-kp(ik,is)%nb_bot+1)
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ENDDO ! End of the ik loop
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ENDDO ! End of the is loop
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C for each k-point, the number of band included in the energy window is written.
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C ===========================================================
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C Description of the projectors for the correlated orbitals :
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C ===========================================================
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DO ik=1,nk
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DO icrorb=1,ncrorb
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l=crorb(icrorb)%l
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isrt=crorb(icrorb)%sort
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C
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C The case l=0 is a particular case of "non-mixing" basis.
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C --------------------------------------------------------
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IF (l==0) THEN
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C For the s-orbitals, the only irep possible is the matrix itself.
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DO is=1,ns
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WRITE(ouband,*)
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& REAL(pr_crorb(icrorb,ik,is)%mat_rep(1,
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& kp(ik,is)%nb_bot:kp(ik,is)%nb_top))
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ENDDO
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DO is=1,ns
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WRITE(ouband,*)
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& AIMAG(pr_crorb(icrorb,ik,is)%mat_rep(1,
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& kp(ik,is)%nb_bot:kp(ik,is)%nb_top))
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ENDDO
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C
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C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ).
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C ---------------------------------------------------------------------------------------------
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ELSEIF (reptrans(l,isrt)%ifmixing) THEN
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C In this case, the SO is necessary considered, spinor rotation matrices are used.
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IF(crorb(icrorb)%ifsplit) THEN
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C If only 1 irep is correlated
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ind1=1
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DO irep=1,reptrans(l,isrt)%nreps
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IF(crorb(icrorb)%correp(irep)) THEN
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ind2=ind1+reptrans(l,isrt)%dreps(irep)-1
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DO m=ind1,ind2
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WRITE(ouband,*)
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& REAL(pr_crorb(icrorb,ik,1)%mat_rep(m,
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& kp(ik,1)%nb_bot:kp(ik,1)%nb_top))
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ENDDO
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DO m=ind1,ind2
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WRITE(ouband,*)
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& AIMAG(pr_crorb(icrorb,ik,1)%mat_rep(m,
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& kp(ik,1)%nb_bot:kp(ik,1)%nb_top))
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ENDDO
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ENDIF
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ind1=ind1+reptrans(l,isrt)%dreps(irep)
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ENDDO
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ELSE
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C If no particular irep is correlated
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DO m=1,2*(2*l+1)
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WRITE(ouband,*)
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& REAL(pr_crorb(icrorb,ik,1)%mat_rep(m,
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& kp(ik,1)%nb_bot:kp(ik,1)%nb_top))
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ENDDO
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DO m=1,2*(2*l+1)
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WRITE(ouband,*)
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& AIMAG(pr_crorb(icrorb,ik,1)%mat_rep(m,
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& kp(ik,1)%nb_bot:kp(ik,1)%nb_top))
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ENDDO
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ENDIF
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C
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C If the basis representation can be reduce to the up/up block (basis without "mixing").
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C --------------------------------------------------------------------------------------
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ELSE
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IF ((.not.(ifSP.AND.ifSO)).AND.crorb(icrorb)%ifsplit) THEN
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C If only 1 irep is correlated (case without SO)
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ind1=-l
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DO irep=1,reptrans(l,isrt)%nreps
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IF(crorb(icrorb)%correp(irep)) THEN
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ind2=ind1+reptrans(l,isrt)%dreps(irep)-1
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DO is=1,ns
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DO m=ind1,ind2
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WRITE(ouband,*)
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& REAL(pr_crorb(icrorb,ik,is)%mat_rep(m,
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& kp(ik,is)%nb_bot:kp(ik,is)%nb_top))
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ENDDO
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ENDDO
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DO is=1,ns
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DO m=ind1,ind2
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WRITE(ouband,*)
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& AIMAG(pr_crorb(icrorb,ik,is)%mat_rep(m,
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& kp(ik,is)%nb_bot:kp(ik,is)%nb_top))
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ENDDO
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ENDDO
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ENDIF
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ind1=ind1+reptrans(l,isrt)%dreps(irep)
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ENDDO
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ELSE
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C If no particular irep is correlated (case with and without SO)
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DO is=1,ns
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DO m=-l,l
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WRITE(ouband,*)
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& REAL(pr_crorb(icrorb,ik,is)%mat_rep(m,
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& kp(ik,is)%nb_bot:kp(ik,is)%nb_top))
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ENDDO
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ENDDO
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DO is=1,ns
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DO m=-l,l
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WRITE(ouband,*)
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& AIMAG(pr_crorb(icrorb,ik,is)%mat_rep(m,
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& kp(ik,is)%nb_bot:kp(ik,is)%nb_top))
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ENDDO
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ENDDO
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END IF ! End of the ifsplit if-then-else
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END IF ! End of the ifmixing if-then-else
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END DO ! End of the icrorb loop
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END DO ! End of the ik loop
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C for each k-point and each correlated orbital, the corresponding projector is described by :
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C - the real part of the "correlated" submatrix
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C - the imaginary part of the "correlated" submatrix
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C
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C ======================================================
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C Description of the Hamiltonian H(k) at each k_point :
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C ======================================================
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DO is=1,ns
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DO ik=1,nk
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C If SO is considered, the numbers of up and dn bands are the same.
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IF (ifSO.and.is.eq.2) cycle
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DO ib=kp(ik,is)%nb_bot,kp(ik,is)%nb_top
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WRITE(ouband,*) kp(ik,is)%eband(ib)
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ENDDO
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ENDDO ! End of the ik loop
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ENDDO ! End of the is loop
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C for each spin value is and each k-point,
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C - the energies of the band with spin is at point k
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C
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C ================================================================
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C Description of the size of the basis for each included orbital :
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C ================================================================
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DO iorb=1,norb
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WRITE(ouband,'(3(i6))') norm_radf(iorb)%n
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ENDDO
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C There is not more than 1 LO for each orbital (hence n < 4 )
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C
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C ====================================
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C Description of the Theta projector :
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C ====================================
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DO iorb=1,norb
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l=orb(iorb)%l
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isrt=orb(iorb)%sort
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C
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C The case l=0 is a particular case of "non-mixing" basis.
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C --------------------------------------------------------
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IF (l==0) THEN
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DO ik=1,nk
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DO ir=1,norm_radf(iorb)%n
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DO is=1,ns
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WRITE(ouband,*)
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& REAL(pr_orb(iorb,ik,is)%matn_rep(1,
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& kp(ik,is)%nb_bot:kp(ik,is)%nb_top,ir))
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ENDDO
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DO is=1,ns
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WRITE(ouband,*)
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& AIMAG(pr_orb(iorb,ik,is)%matn_rep(1,
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& kp(ik,is)%nb_bot:kp(ik,is)%nb_top,ir))
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ENDDO
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ENDDO ! End of the ir loop
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ENDDO ! End of the ik loop
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C
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C If the basis representation needs a complete spinor rotation approach (basis with "mixing" ).
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C ---------------------------------------------------------------------------------------------
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ELSEIF (reptrans(l,isrt)%ifmixing) THEN
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C In this case, the calculation is necessary spin-polarized with SO, spinor rotation matrices are used.
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DO ik=1,nk
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DO ir=1,norm_radf(iorb)%n
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DO m=1,2*(2*l+1)
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WRITE(ouband,*)
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& REAL(pr_orb(iorb,ik,1)%matn_rep(m,
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& kp(ik,1)%nb_bot:kp(ik,1)%nb_top,ir))
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ENDDO
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DO m=1,2*(2*l+1)
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WRITE(ouband,*)
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& AIMAG(pr_orb(iorb,ik,1)%matn_rep(m,
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& kp(ik,1)%nb_bot:kp(ik,1)%nb_top,ir))
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ENDDO
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ENDDO ! End of the ir loop
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ENDDO ! End of the ik loop
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C
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C If the basis representation can be reduce to the up/up block (basis without "mixing").
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C --------------------------------------------------------------------------------------
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ELSE
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DO ik=1,nk
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DO ir=1,norm_radf(iorb)%n
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DO is=1,ns
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DO m=-l,l
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WRITE(ouband,*)
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& REAL(pr_orb(iorb,ik,is)%matn_rep(m,
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& kp(ik,is)%nb_bot:kp(ik,is)%nb_top,ir))
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ENDDO
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ENDDO ! End of the is loop
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DO is=1,ns
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DO m=-l,l
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WRITE(ouband,*)
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& AIMAG(pr_orb(iorb,ik,is)%matn_rep(m,
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& kp(ik,is)%nb_bot:kp(ik,is)%nb_top,ir))
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ENDDO
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ENDDO ! End of the is loop
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ENDDO ! End of the ir loop
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ENDDO ! End of the ik loop
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ENDIF ! End of the ifmixing if-then-else
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ENDDO ! End of the iorb loop
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C for each included orbital, for each k-point and each |phi_j> elmt,
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C the corresponding Thetaprojector is described by :
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C - the real part of the matrix
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C - the imaginary part of the matrix
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C
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C =============================
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C Description of the k-labels :
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C =============================
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DO i=1,nlab
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WRITE(ouband,'(2i6,a)') i,labels(i)%pos,labels(i)%kname
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ENDDO
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C for each label, are written :
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C - the number of the corresponding k-point in the k-path
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C - the name associated to this label
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C
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RETURN
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END
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