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!!-------------------------------------------------------
!!---- Relaxed Selected Excitation (RelaxSE)
!!-------------------------------------------------------
!!---- This file is part of RelaxSE
!!---- 
!!---- The RelaxSE project is distributed under LGPL. In agreement with the
!!---- Intergovernmental Convention of the ILL, this software cannot be used
!!---- in military applications.
!!---- 
!!---- Copyright (C) 2016-2021  Institut Laue-Langevin (ILL), Grenoble, FRANCE
!!----                          Institut Neel - CNRS-UPR2940 (CNRS), Grenoble, FRANCE
!!---- 
!!---- Authors: Elisa REBOLINI (ILL)             rebolini@ill.fr
!!----          Marie-Bernadette LEPETIT (CNRS)  Marie-Bernadette.Lepetit@neel.cnrs.fr
!!---- 
!!---- RelaxSE is free software; you can redistribute it and/or
!!---- modify it under the terms of the GNU Lesser General Public
!!---- License as published by the Free Software Foundation; either
!!---- version 3.0 of the License, or (at your option) any later version.
!!---- 
!!---- RelaxSE is distributed in the hope that it will be useful,
!!---- but WITHOUT ANY WARRANTY; without even the implied warranty of
!!---- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
!!---- Lesser General Public License for more details.
!!---- 
!!---- You should have received a copy of the GNU Lesser General Public
!!---- License along with this library; if not, see <http://www.gnu.org/licenses/>.
!!---- 


!> @file Main for the properties of SASS program
!> @author Marie-Bernadette Lepetit and Elisa Rebolini

Program proprietes
!!$ -------- Donness globales ---------------------------------
  use info
  use info_prop
  use files
  use typedet
  use spindetact
  use gener_ref0
  use gener_ref1
  use gener_monos
  use utils_char
  use utils_wrt
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#ifdef VAR_DEV
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  use densite
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#endif
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!!$ -------- Donnes locales -----------------------------------
  implicit none
  
  type(prop_infotype)   :: prop_info
  type(prog_infotype)   :: prog_info
  type(g_infotype)      :: g_info
  type(o_infotype)      :: o_info
  type(v_infotype)      :: v_info
  type(det_infotype)    :: det_info
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  type(int_infotype)    :: int_info
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  type(sym_infotype)    :: sym_info

  
  ! det
  type(deter), dimension(:), allocatable ::  det, ref0
  Integer (KIND=kd_int) :: ndet, nvec, nblock, nelact, nact
  Integer, dimension(:), allocatable :: shtblkdet, nblkdet, deter_index
  type(rlist) :: r
  type(spinrlist) :: rspin
  integer, parameter :: nb_rlist = 9
  type(spindetact_list), pointer :: r0
  type(deter_dblocklist) :: d

  ! vecteurs
  real(kd_dble), dimension(:,:),  allocatable :: psi
  real(kd_dble), dimension(:),    allocatable :: ener, psi_S
  
  ! prop
  Integer(KIND=kd_int) :: nprop
  character*5, dimension(:), allocatable :: whichprop

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  ! proprietes
  real(kd_dble), dimension(:,:,:),  allocatable :: rho_tot,rho_spin
  
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  ! impressions
  integer, parameter :: pas = 10
  character*1, parameter :: A1=" "

  ! autres
  integer ::  idet, ivec, iprop, nb_thread
  integer ::  nr, nq, iwr, i, j, nref0lu
  real(kd_dble) :: tstart, tend, wstart, wend, wstart1, wend1,t1, t2, wt1, wt2

  CHARACTER(LEN=8)     :: date      ! returned values from DATE_AND_TIME()
  CHARACTER(LEN=10)    :: time
  CHARACTER(LEN=5)     :: zone
  INTEGER,DIMENSION(8) :: values 
  
  
  
!!$============================================================
!!$ -------- Code ---------------------------------------------
!!$-----
!!$----- Initialisations 
!!$-----
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  call init_prop(g_info, prog_info, o_info, v_info, det_info, int_info, sym_info, prop_info)
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#ifdef VAR_OMP
  !$OMP PARALLEL SHARED(nb_thread)
  nb_thread=OMP_GET_MAX_THREADS()
  !$OMP END PARALLEL
  
  prog_info%nb_thread = nb_thread
#endif

  ! Definition des fichiers
  call def_files_prop(prog_info, ndet)
  flush(f_output)

  
  call gettime(tstart, wstart)
  
  
  ! lecture des x_info
  read(f_info) prog_info
  read(f_info) g_info
  read(f_info) o_info
  read(f_info) v_info
  read(f_info) det_info
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  call lire_intinfo(f_info, int_info)
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  read(f_info) nblock
  allocate(shtblkdet(nblock), nblkdet(nblock), deter_index(nblock))
  shtblkdet(:) = 0
  nblkdet(:)   = 0
  deter_index  = 99
  read(f_info) shtblkdet(1:nblock), nblkdet(1:nblock), deter_index(1:nblock)
  read(f_info) sym_info

  call read_propinp(prop_info, nref0lu, f_input)
  prog_info%restart = .true.
  ndet   = det_info%ndet
  nvec   = v_info%nvec
  nelact = g_info%nelact
  nact   = o_info%nact
  det_info%nref0 = nref0lu
  
!!$-----
!!$ --- Generation des det
!!$-----
    if (prog_info%methodAct.eq.'cas') then
       det_info%nref0 = comb(o_info%nact,g_info%na) * comb(o_info%nact,g_info%nb)
     call deter_init(ref0, nref0lu)
     call gener_cas(ref0, prog_info, det_info, g_info, o_info)
  else
     call deter_init(ref0, nref0lu)
     call lect_ref0(ref0, prog_info, det_info, g_info, o_info, v_info)
  end if
  if (prog_info%id_cpu.eq.0)  flush(f_output)

  
  call detact_all_init(r, nb_rlist)  
  if (prog_info%id_cpu.eq.0) then
     write(f_output,*)
     write(f_output,*)">>> Generation of all determinants"
     flush(f_output)
  endif
  call gettime(t1,wstart1)
  ! Calcul des conf de spin des ref0
  call generspin_ref0(ref0, vecref0, r, o_info, det_info, v_info, prog_info)
  ! Calcul des conf de spin des ref1
  call generspin_ref1(ref0, r, o_info, det_info, g_info%nelact, prog_info)
  call deter_free(ref0)

  ! Generation of all active determinants
  call compute_all_spindetact(rspin, r, o_info, v_info%sz)
  ! Generation of all determinants   
  call deter_blocklist_init(d)
  call generspin_det(det_info, rspin, d, o_info, v_info, prog_info, .false.)
  call gettime(t2,wend1)
  if (prog_info%id_cpu.eq.0) then
     write(f_output,*) '>>>Determinants generated in',t2-t1,'second(s)'
     flush(f_output)
  endif

!!$-----
!!$ --- Lecture des det 
!!$-----
  write(f_output,*)
  write(f_output,*) '>>> Reading determinants in file bdet'
  allocate (det(ndet))
  call read_bdet(det,ndet,f_bdet)

!!$-----
!!$ --- Lecture des vecteurs
!!$-----
  write(f_output,*)
  write(f_output,'(" >>> Reading vectors from file restart")')
  allocate(psi(ndet,nvec), ener(nvec))
  psi(:,:) = 0.d0
  ener(:)  = 0.d0
  call lect_vect(psi, ener, ndet, nvec)
  
!!$-----
!!$ --- Projection sur le cas
!!$-----
  call gettime(t1,wt1)
  write(f_output,*)
  write(f_output,*) " >>> Vectors projection on active space"
  call cass_proj(psi, ener, ndet, nvec, nelact,det, det_info, o_info, &
       nblock, shtblkdet,nblkdet,deter_index,f_output)
  call gettime(t2,wt2)
  write(f_output,*)
  write(f_output,'(X,A,A,F17.2,A,F17.2,A)') '>>> Active space projection in ',&
       'CPU time ',t2-t1,'s, Wall time ',wt2-wt1,' s'
  flush(f_output)
  
!!$-----
!!$ --- Autres proprits
!!$-----
  nprop = prop_info%nprop
  if (nprop.eq.0) goto 9999
  
  allocate(whichprop(nprop))
  whichprop(1:nprop) = prop_info%whichprop(1:nprop)


  do iprop = 1, nprop
     call lowercase(whichprop(iprop))
     select case (whichprop(iprop))
     case("s-s2")
        write(f_output,*) 
        write(f_output,*) " >>>  Total S "
        allocate(psi_S(nvec))
        psi_S(:) = 0.d0
        call s2(psi,psi_S,ndet,nvec,nelact, det, det_info, d, o_info, f_output)
          nq=nvec/10
          nr=nvec - nq*pas
          do i =1,nq
             write(f_output,'(" S    ")',advance='no')
             do iwr = 1, max(2*nact +1-6,0)
                write(f_output,'(a1)',advance='no') A1
             end do
             write(f_output,9012) psi_S((i-1)*pas+1:i*pas)
          end do
          write(f_output,'(" S    ")',advance='no')
          do iwr = 1, max(2*nact +1-6,0)
             write(f_output,'(a1)',advance='no') A1
          end do
          write(f_output,9012) psi_S(nq*pas+1:nvec)
          write(f_output,*)
          deallocate(psi_S)
9012      format(10(F18.8,2x))
     case("pref1")
        ! Projection sur les ref1
        write(f_output,*) 
        write(f_output,*) " >>>  Projection on Ref1"
        write(f_output,*) "      Not yet implemented"
     case("lcoef")
        ! Projection sur les ref1
        write(f_output,*) 
        write(f_output,*) " >>>  Projection on determinants with coefficients largest than 0.05"
        write(f_output,*) "      Not yet implemented"
     case("dens")
        ! Calcul de la matrice densite
        write(f_output,*) 
        write(f_output,*) " >>> One particule density matrix"
        write(f_output,*) "     Not yet implemented"
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#ifdef VAR_DEV
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        call  dens(ndet,nvec, psi,det, d,rspin, o_info,g_info, rho_tot,rho_spin)
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#endif
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     end select
  end do

  
 
  
9001 format(a7," :",a80)
9993 format (5x,10(E15.6,1x))
9994 format ("Ener ",10(F15.6,1x))
9995 format (a5,10(F15.6,1x))

9999 write(f_output,*)
  write(f_output,*) ' <<< End of prop code >>> '
  write(f_output,*)
  
  deallocate(shtblkdet, nblkdet, deter_index)
  deallocate(det)
  deallocate(psi, ener)

  call gettime(tend,wend)

  call date_and_time(date, time, zone, values)
  write(f_output,'(X,A,F17.2,A,F17.2,A)') 'Calculation finished in CPUtime',&
       tend-tstart,'s Walltime:', &
       wend-wstart,'s'
     
  write(f_output,*) 'Calculation finished on ', date(7:8),'-',date(5:6),&
       '-',date(1:4), ' at ', time(1:2),':',time(3:4)

end Program proprietes