init_prop.F90 4.98 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/>.
!!---- 


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subroutine init_prop(g_info, prog_info, o_info, v_info, det_info, sym_info, prop_info)
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!!$ Initialisation des variables 
!!$ -------- Donness globales ---------------------------------
  use dimensions
  use info
  use info_prop
  use typedet
  !         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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      !$============================================================
      !> @brief Read int_info types in binary file 
      !> @author MBL
      !> @date juin 2021
      !> @param
      !> @param
      !$============================================================
      subroutine  lire_intinfo(iunit,int_info)
        use info
        Implicit none
        type(int_infotype),  intent(out) :: int_info
        integer,             intent(in) :: iunit
    
        read(iunit) int_info%n_1int, & 
             int_info%n_oooo , &
             int_info%n_aaaa , &
             int_info%n_aaao , &
             int_info%n_aaoo , &
             int_info%n_aoao , &
             int_info%n_aooo , &
             int_info%n_vooo , &
             int_info%n_vaoo , &
             int_info%n_voao , &
             int_info%n_vaao , &
             int_info%n_voaa , &
             int_info%n_vaaa , &
             int_info%n_vvoo , &
             int_info%n_vovo , &
             int_info%n_vvao , &
             int_info%n_vavo , &
             int_info%n_vvaa , &
             int_info%n_vava , &
             int_info%n_vvvo , &
             int_info%n_vvva , &
             int_info%n_vvvv , &
             int_info%n_gint , &
             int_info%n_2int , &
             int_info%nintkind , &
             int_info%CASS_nintkind
    
        read(iunit) int_info%CASS_intkind(1:int_info%CASS_nintkind)

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      end subroutine lire_intinfo