info_prop.F90 3.82 KB
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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/>.
!!---- 


Module Info_prop
  use dimensions
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  use info
  use typedet
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  implicit none
  
  type, public :: prop_infotype
     !> @brief Number of properties
     Integer(KIND=kd_int) :: nprop
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     !> @brief Names of desired properties
     character*5, dimension(nprop_max) :: whichprop
     !> @brief WF printing threshold, default 0.05
     Real (KIND=kd_dble) :: seuilcoef
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  end type prop_infotype

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contains
  subroutine init_prop(g_info, prog_info, o_info, v_info, det_info, sym_info, prop_info)
  !         use deter
!!$ -------- Donnes locales -----------------------------------
  implicit none

  type(g_infotype),       intent(inout) :: g_info
  type(prog_infotype),    intent(out)   :: prog_info
  type(o_infotype),       intent(inout) :: o_info
  type(v_infotype),       intent(inout) :: v_info
  type(det_infotype),     intent(inout) :: det_info
  type(sym_infotype),     intent(inout) :: sym_info
  type(prop_infotype),    intent(inout) :: prop_info
  
!!$============================================================
!!$ -------- Code ---------------------------------------------
!!$-----
!!$----- Initialisations 
!!$-----
        ! g_info
        g_info%nelact = 0
        g_info%nirrep = 1
        g_info%na = 0
        g_info%nb = 0
                
        !prog_info
        call init_prog(prog_info)

        ! o_info
        o_info%norb_gel(:)  = 0
        o_info%norb_occ(:)  = 0
        o_info%norb_ligo(:) = 0 
        o_info%norb_act(:)  = 0
        o_info%norb_ligv(:) = 0
        o_info%norb_virt(:) = 0
        o_info%norb_del(:)  = 0
        o_info%norb(:,:) = 0
        o_info%ngel = 0 
        o_info%nocc = 0 
        o_info%nligo= 0 
        o_info%nact = 0 
        o_info%nligv= 0 
        o_info%nvirt= 0 
        o_info%ndel = 0 
        o_info%ntot = 0

        ! v_info
        v_info%stot = 1
        v_info%sz   = 0
        v_info%vec_irrep = 1
        v_info%nvec = 1
        v_info%ncfspref0 = 0 !> @todo check if 0 or 1
        
        ! det_info
        det_info%nref0 = 1  
        det_info%nref1 = 0
        det_info%ndetM = 0
        det_info%ndetcaslm = 0
        det_info%ndet  = 1
        det_info%ndet1  = 0
        det_info%nmonoref0 = 0 
        det_info%ndiref0   = 0

        !sym_info
        sym_info%iChTb(:,:) = 0
        sym_info%iIrTb(:,:) = 0
        
        !prop_info
        prop_info%nprop = 0
        prop_info%whichprop(1:nprop_max) = "xxxxx"
        
      End Subroutine init_prop

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end Module Info_prop