m_rdinput.f90

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module m_rdinput 
implicit none
private
public::read_input
!--
!&param-wannier 
integer,public::icell!0:gen,1:sc,2:fcc,3:bcc,4:hcp,5:ttr&ort,6:mon,7:tri,8:bct  
integer,public::n_occ!Total number of considerd band in wannier calc 
integer,public::N_wannier!Total number of considerd band in wannier calc 
integer,public::nigs!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN       
integer,public::N_initial_guess!TOTAL NUMBER OF INITIAL GUESS GAUSSIAN       
real(8),public::EPS_SPILLAGE!Threshold for spilage minimization 
real(8),public::DAMP!damping in spilage minimization 
real(8),public::EPS_SPREAD!Threshold for spread minimization 
real(8),public::MAX_STEP_LENGTH!Step length in line search 
real(8),public::Lower_energy_window!E_LOWER!LOWER BOUND OF ENERGY WINDOW (eV)
real(8),public::E_LOWER!LOWER BOUND OF ENERGY WINDOW (eV)
real(8),public::Upper_energy_window!E_UPPER!UPPER BOUND OF ENERGY WINDOW (eV)
real(8),public::E_UPPER!UPPER BOUND OF ENERGY WINDOW (eV)
logical,public::set_inner_window!flag for inner window 
real(8),public::Upper_inner_window!Upper inner energy window for wannier calc (eV)
real(8),public::E_UPPER_inner!Upper inner energy window for wannier calc (eV)
real(8),public::Lower_inner_window!Lower inner energy window for wannier calc (eV)
real(8),public::E_LOWER_inner!Lower inner energy window for wannier calc (eV)
integer,public::flg_BMAT!0:BMAT=unit matrix, 1:BMAT from input 
integer,public::flg_initial_guess_direc!0:use global coordinate, 1:use local coordinate  
real(8),public::electron_number_wannier_space!electron number in wannier_space for density matrix 
real(8),public::elec_num!electron number in wannier_space for density matrix 
integer,public::flg_fermisurface!flag for fermisurface  
logical,public::CALC_FERMISURFACE!flag for fermisurface  
integer,public::flg_global_dos!flag for global dos 
logical,public::CALC_GLOBAL_DOS!flag for global dos
logical,public::flg_specify_energywindow!20191216 Jean Moree
logical,public::flg_specify_bandindices!20191216 Jean Moree
integer,public::bandindex_min!20191216 Jean Moree
integer,public::bandindex_max!20191216 Jean Moree
!hidden parameters 
integer,public::flg_vis_bloch!flag for visualization  of Bloch function
logical,public::CALC_REAL_SPACE_BLOCH!flag for visualization of Bloch function 
logical,public::CALC_BLOCH_VIS_RANGE!flag to calculate visualization range of Bloch function 
real(8),public::calc_k(3)!k points to be calculated 
integer,public::reading_bmat_format!To specify bmat reading format  
!
!&param-interpolation   
integer,public::N_sym_points!The number of k-point points in symmetry line
integer,public::Ndiv!Separation between symmetry points  
integer,public::reading_sk_format!20170709 
!&param-visualization   
integer,public::flg_vis_wannier!flag for visualization 
logical,public::CALC_REAL_SPACE_WANNIER!flag for visualization 
integer,public::N_write_wannier!Total number of visalization wannier calculation (manual mode)
integer,public::ix_vis_min!x-range for visualization 
integer,public::ix_vis_max!x-range for visualization 
integer,public::iy_vis_min!y-range for visualization 
integer,public::iy_vis_max!y-range for visualization 
integer,public::iz_vis_min!z-range for visualization 
integer,public::iz_vis_max!z-range for visualization 
integer,public::xmin!x-range for visualization 
integer,public::xmax!x-range for visualization 
integer,public::ymin!y-range for visualization 
integer,public::ymax!y-range for visualization 
integer,public::zmin!z-range for visualization 
integer,public::zmax!z-range for visualization
integer,public::dense(3)! Dense k-grid for the Wnnier-interpolated FS
!initial_guess 
type initial_guess 
!integer::i,j!20170406
character(10)::orb!20170406
real(8)::a,x,y,z 
real(8)::lx(3)!20170914
real(8)::ly(3)!20170914
real(8)::lz(3)!20170914
complex(8)::s_up(2)!20190210 Maxime Charlebois
complex(8)::s_dn(2)!20190210 Maxime Charlebois
end type initial_guess  
type(initial_guess),public,allocatable::vec_ini(:) 
!BMAT  
real(8),public,allocatable::B_MAT(:,:)!B_MAT(nigs,n_occ)
!symmetry line in BZ 
real(8),public,allocatable::SK_sym_pts(:,:) 
!wrt_list 
integer,public,allocatable::wrt_list(:)!wrt_list(N_write_wannier) 
!--
namelist/param_wannier/icell,N_wannier,N_initial_guess,EPS_SPILLAGE,DAMP,EPS_SPREAD,MAX_STEP_LENGTH,&
Lower_energy_window,Upper_energy_window,set_inner_window,Upper_inner_window,Lower_inner_window,flg_BMAT,&
reading_bmat_format,flg_initial_guess_direc,flg_vis_bloch,calc_k,electron_number_wannier_space,&
flg_fermisurface,flg_global_dos,&
flg_specify_energywindow,flg_specify_bandindices,bandindex_min,bandindex_max!20191216 Jean Moree
namelist/param_interpolation/N_sym_points,Ndiv,reading_sk_format,dense!20170709  
namelist/param_visualization/flg_vis_wannier,N_write_wannier,& 
ix_vis_min,ix_vis_max,iy_vis_min,iy_vis_max,iz_vis_min,iz_vis_max
contains

subroutine read_input
integer::igs,ix,ik  
!--
!&param_wannier
!--
!default
ICELL=0
EPS_SPILLAGE=1.0d-4
DAMP=0.1d0 
EPS_SPREAD=1.0d-4
MAX_STEP_LENGTH=4.0d0 
SET_INNER_WINDOW=.FALSE.
UPPER_INNER_WINDOW=0.0d0 
LOWER_INNER_WINDOW=0.0d0 
FLG_BMAT=0
READING_BMAT_FORMAT=0
FLG_INITIAL_GUESS_DIREC=0
electron_number_wannier_space=0.0d0 
flg_fermisurface=0 
flg_global_dos=0 
flg_vis_bloch=0
CALC_BLOCH_VIS_RANGE=.FALSE.
calc_k(:)=0.0d0
flg_specify_energywindow=.true.!20191216 Jean Moree
flg_specify_bandindices=.false.!20191216 Jean Moree
bandindex_min=0!20191216 Jean Moree
bandindex_max=0!20191216 Jean Moree
!---
!open(999,file='input.in')
!read(999,nml=param_wannier)
read(5,nml=param_wannier)
!--
n_occ=N_wannier 
nigs=N_initial_guess 
E_LOWER=Lower_energy_window
E_UPPER=Upper_energy_window
E_LOWER_inner=Lower_inner_window
E_UPPER_inner=Upper_inner_window
elec_num=electron_number_wannier_space 
!
!20191216 Jean Moree
!
if((flg_specify_energywindow.and.flg_specify_bandindices).or.(.not.flg_specify_energywindow.and..not.flg_specify_bandindices))then
   write(6,'(2a)')"###ERROR : ","flg_specify_energywindow and flg_specify_bandindices have the same values. One should be .true., the other .false."
   stop
endif
!if(flg_specify_bandindices.and.set_inner_window)then
!    write(6,'(a)')"###ERROR : ","flg_specify_bandindices=true : not compatible with set_inner_window=.true. for now."
!    stop
!endif
!
!20191216 Jean Moree
!
!check ENERGY WINDOW
if(flg_specify_energywindow.and.E_LOWER>=E_UPPER)then 
 write(6,'(a)')'wrong input: energy windows; stop'
 write(6,'(a)')'Lower_energy_window >= Upper_energy_window: WRONG'
 write(6,'(a,2f20.9)')'Lower_energy_window, Upper_energy_window',Lower_energy_window,Upper_energy_window
 stop
endif
!
!20191216 Jean Moree
!
!check band indices
if(flg_specify_bandindices)then
   if(bandindex_min==0.or.bandindex_min==0.or.bandindex_min>bandindex_max)then
      write(6,'(2a)')"###ERROR : ","flg_specify_bandindices=true, but bandindex_min/bandindex_max not specified correctly"
      stop
   endif
endif
!--
!default set_inner_window==F
!if(set_inner_window.eqv..true..and.E_UPPER_inner==0.0d0.and.E_LOWER_inner==0.0d0)then!20171212 
!if(set_inner_window==.true..and.E_UPPER_inner==0.0d0.and.E_LOWER_inner==0.0d0)then!20180822 
if(set_inner_window.and.E_UPPER_inner==0.0d0.and.E_LOWER_inner==0.0d0)then!20181009
 write(6,'(a)')'wrong input: inner energy windows; stop'
 write(6,'(a)')'Lower_inner_window = Upper_inner_window = 0.0d0: WRONG'
 write(6,'(a,2f20.9)')'Upper_inner_window,Lower_inner_window',Upper_inner_window,Lower_inner_window
 stop
endif 
!if(set_inner_window.eqv..true.)then!20171212 
!if(set_inner_window==.true.)then!20180822 
if(set_inner_window.and.flg_specify_energywindow)then!20181009 
 if(E_LOWER_inner>=E_UPPER_inner)then 
  write(6,'(a)')'wrong input: inner energy windows; stop'
  write(6,'(a)')'Lower_inner_window >= Upper_inner_window: WRONG'
  write(6,'(a,2f20.9)')'Lower_inner_window,Upper_inner_window',Lower_inner_window,Upper_inner_window
  stop
 endif 
 if(E_UPPER<=E_UPPER_inner)then 
  write(6,'(a)')'wrong input: inner energy windows; stop'
  write(6,'(a)')'Upper_energy_window <= Upper_inner_window: WRONG'
  write(6,'(a,2f20.9)')'Upper_energy_window,Upper_inner_window',Upper_energy_window,Upper_inner_window
  stop
 endif  
 if(E_LOWER>=E_LOWER_inner)then 
  write(6,'(a)')'wrong input: inner energy windows; stop'
  write(6,'(a)')'Lower_energy_window >= Lower_inner_window: WRONG'
  write(6,'(a,2f20.9)')'Lower_energy_window,Lower_inner_window',Lower_energy_window,Lower_inner_window
  stop
 endif 
endif 
!--
!INITIAL GUESS
allocate(vec_ini(nigs)) 
!--
if(flg_initial_guess_direc==0)then!default 20170914 
 write(6,*)'DIRECTION OF INITIAL GUESS IS REPRESENTED IN GLOBAL COORDINATE' 
 do igs=1,nigs
 !read(999,*)vec_ini(igs)
 !read(999,*)vec_ini(igs)%orb,vec_ini(igs)%a,vec_ini(igs)%x,vec_ini(igs)%y,vec_ini(igs)%z
  read(5,*)vec_ini(igs)%orb,vec_ini(igs)%a,vec_ini(igs)%x,vec_ini(igs)%y,vec_ini(igs)%z
 enddo 
 !
 !20190210 Maxime Charlebois
 !
 do igs=1,nigs 
  vec_ini(igs)%lx(:)=0.0d0  
  vec_ini(igs)%ly(:)=0.0d0  
  vec_ini(igs)%lz(:)=0.0d0  
  vec_ini(igs)%lx(1)=1.0d0  
  vec_ini(igs)%ly(2)=1.0d0  
  vec_ini(igs)%lz(3)=1.0d0  

  vec_ini(igs)%s_up(:)=0.0d0  
  vec_ini(igs)%s_dn(:)=0.0d0  
  vec_ini(igs)%s_up(1)=1.0d0  
  vec_ini(igs)%s_dn(2)=1.0d0  
 enddo 
endif 
!--
if(flg_initial_guess_direc==1)then!20170914 
 write(6,'(a)')'DIRECTION OF INITIAL GUESS IS REPRESENTED IN LOCAL COORDINATE' 
 do igs=1,nigs
  !read(999,*)vec_ini(igs)
  !read(5,*)vec_ini(igs)
   read(5,*)vec_ini(igs)%orb,vec_ini(igs)%a,vec_ini(igs)%x,vec_ini(igs)%y,vec_ini(igs)%z,&
            vec_ini(igs)%lx,vec_ini(igs)%ly,vec_ini(igs)%lz
 enddo 
 do igs=1,nigs 
  vec_ini(igs)%s_up(:)=0.0d0  
  vec_ini(igs)%s_dn(:)=0.0d0  
  vec_ini(igs)%s_up(1)=1.0d0  
  vec_ini(igs)%s_dn(2)=1.0d0  
 enddo 
endif 
!--
if(flg_initial_guess_direc==2)then 
 write(6,'(a)')'DIRECTION OF INITIAL GUESS IS REPRESENTED IN LOCAL COORDINATE'
 write(6,'(a)')'ROTATION OF THE SPIN QUANTIZATION AXIS' 
 do igs=1,nigs
  !read(999,*)vec_ini(igs)
  read(5,*)vec_ini(igs)
 enddo 
endif 
!--
!B_MAT
allocate(B_MAT(nigs,n_occ));B_MAT(:,:)=0.0D0 
!default flg_BMAT==0
if(flg_BMAT==0)then  
 write(6,*)'BMAT is 0'
 if(nigs/=n_occ)then 
  write(6,*)'wrong input: nigs/=n_occ'
  stop
 endif 
 do igs=1,nigs!=n_occ 
  B_MAT(igs,igs)=1.0d0 
 enddo 
elseif(flg_BMAT==1)then 
 write(6,*)'BMAT from input.in'
 if(reading_bmat_format==0)then 
  write(6,*)'READING BMAT format=0: respack'
  do igs=1,nigs 
   !read(999,*)(B_MAT(igs,ix),ix=1,n_occ)
    read(5,*)(B_MAT(igs,ix),ix=1,n_occ)
  enddo
 endif 
 if(reading_bmat_format==1)then 
  write(6,*)'READING BMAT format=1: xtapp'
  do ix=1,n_occ 
   !read(999,*)(B_MAT(igs,ix),igs=1,nigs)
    read(5,*)(B_MAT(igs,ix),igs=1,nigs)
  enddo
 endif 
endif 
!--
if(flg_vis_bloch==0) CALC_REAL_SPACE_BLOCH=.false.!default 
if(flg_vis_bloch==1) CALC_REAL_SPACE_BLOCH=.true. 
!--
if(flg_fermisurface==0) CALC_FERMISURFACE=.false.!default 
if(flg_fermisurface==1) CALC_FERMISURFACE=.true. 
!--
if(flg_global_dos==0) CALC_GLOBAL_DOS=.false.!default 
if(flg_global_dos==1) CALC_GLOBAL_DOS=.true. 
!--
!
!20191216 Kazuma Nakamura
!
!write(6,'(2a)')"###TEST : input : printing of param_wannier commented  (causes the log file to be binary)"
write(6,param_wannier) 
do igs=1,nigs 
 write(6,'(a3,x,4f8.4,9f8.4,8f8.4)') vec_ini(igs) 
enddo 
do igs=1,nigs 
 write(6,'(100f10.5)')(B_MAT(igs,ix),ix=1,n_occ)
enddo
write(6,*)
!--
!&param_interpolation
!--
!default
Ndiv=40!Separation between symmetry points  
dense(1:3) = 0
!--
!read(999,nml=param_interpolation)
read(5,nml=param_interpolation)
!k for band dispersion
allocate(SK_sym_pts(3,N_sym_points))  
if(reading_sk_format==0)then 
 write(6,*)'READING SK_sym_pts format=0: respack'
 do ik=1,N_sym_points 
  !read(999,*)(SK_sym_pts(ix,ik),ix=1,3) 
  read(5,*)(SK_sym_pts(ix,ik),ix=1,3) 
 enddo 
endif 
if(reading_sk_format==1)then 
 write(6,*)'READING SK_sym_pts format=1: xtapp'
 do ix=1,3 
  !read(999,*)(SK_sym_pts(ix,ik),ik=1,N_sym_points) 
  read(5,*)(SK_sym_pts(ix,ik),ik=1,N_sym_points) 
 enddo 
endif 
!--
write(6,param_interpolation) 
do ik=1,N_sym_points 
 write(6,'(3f10.5)')(SK_sym_pts(ix,ik),ix=1,3) 
enddo 
write(6,*) 
!--
!&param_visualization)
!--
!default
ix_vis_min=-1
ix_vis_max=1
iy_vis_min=-1
iy_vis_max=1
iz_vis_min=-1
iz_vis_max=1
!--
!read(999,nml=param_visualization)
read(5,nml=param_visualization)
!default
if(flg_vis_wannier==0) CALC_REAL_SPACE_WANNIER=.false.!default 
if(flg_vis_wannier==1) CALC_REAL_SPACE_WANNIER=.true. 
!write vis wannier 
if(N_write_wannier==0)then
 N_write_wannier=N_wannier 
 allocate(wrt_list(N_write_wannier)) 
 do ix=1,N_write_wannier 
  wrt_list(ix)=ix
 enddo 
elseif(N_write_wannier/=0)then 
 allocate(wrt_list(N_write_wannier)) 
 !read(999,*)(wrt_list(ix),ix=1,N_write_wannier)
 read(5,*)(wrt_list(ix),ix=1,N_write_wannier)
endif  
xmin=ix_vis_min
xmax=ix_vis_max
ymin=iy_vis_min
ymax=iy_vis_max
zmin=iz_vis_min
zmax=iz_vis_max
!--
write(6,param_visualization) 
write(6,'(100i5)')(wrt_list(ix),ix=1,N_write_wannier) 
write(6,*) 
!--
end subroutine
end module