clean up depot APP

cmake/RelaxSE_prop.cmake

 set(RELAXSE_SOURCES_prop
   src/proprietes.F90 
   src/lect_data_prop.F90
-  src/def_files_prop.F90	
-  src/init_prop.F90
+  src/def_files_prop.F90
   src/info_prop.F90
   )

src/def_files.F90

@@ -84,11 +84,6 @@ subroutine def_files(prog_info)
   file_bmat   = "bmat" !Hamiltonian matrix in binary format
   file_mat    = "mat" !Hamiltonian matrix
   file_mat2   = "mat2" !Hamiltonian matrix with indices
-
-  !file_hcore  = "hcore"
-  !file_cipci  = "ref_cipci"
-  !file_rho    = "rho" ! Density matrix
-  !file_infomolcas = "info"
   
 !!$-----
 !!$----- Transferts de donnes depuis Molcas ou autre
@@ -174,12 +169,6 @@ subroutine def_files(prog_info)
      open (f_mat,file=prog_info%prefix(1:n)//"."//file_mat,form="formatted")
      open (f_mat2,file=prog_info%prefix(1:n)//"."//file_mat2,form="formatted")
      open (f_bmat,file=prog_info%prefix(1:n)//"."//file_bmat,form="unformatted")
-     
-!!$     if (prog_info%prt_cipci) then
-!!$        open (f_cipci,file=prog_info%prefix(1:n)//"."//file_cipci, &
-!!$             form="formatted")
-!!$     end if
-
 
      if (prog_info%id_cpu.eq.0) then
         if (prog_info%iprint .gt. 1) then
@@ -194,9 +183,6 @@ subroutine def_files(prog_info)
         write(f_output,9001) file_mat2, prog_info%prefix(1:n)//"."//file_mat2
         write(f_output,9001) file_bmat, prog_info%prefix(1:n)//"."//file_bmat
         
-!!$        if (prog_info%prt_cipci) then
-!!$           write(f_output,9001) file_cipci, prog_info%prefix(1:n)//"."//file_cipci
-!!$        endif
      endif
   else
      if (prog_info%iprint .gt. 1) then
@@ -211,9 +197,6 @@ subroutine def_files(prog_info)
      open (f_mat,file=file_mat,form="formatted")
      open (f_mat2,file=file_mat2,form="formatted")
      open (f_bmat,file=file_bmat,form="unformatted")
-!!$     if (prog_info%prt_cipci) then
-!!$        open (f_cipci,file=file_cipci,form="formatted")
-!!$     endif
 
      if (prog_info%id_cpu.eq.0) then
         if (prog_info%iprint .gt. 1) then
@@ -228,9 +211,6 @@ subroutine def_files(prog_info)
         write(f_output,9001) file_mat2, file_mat2
         write(f_output,9001) file_bmat, file_bmat
         
-!!$        if (prog_info%Yprefix) then
-!!$           write(f_output,9001) file_cipci, file_cipci
-!!$        endif
      endif
   end if
 

src/info_prop.F90

@@ -30,6 +30,8 @@
 
 Module Info_prop
   use dimensions
+  use info
+  use typedet
   implicit none
   
   type, public :: prop_infotype
@@ -38,4 +40,77 @@ Module Info_prop
      character*5, dimension(nprop_max) :: whichprop 
   end type prop_infotype
 
+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
+
 end Module Info_prop

src/init.F90

-
-subroutine init(g_info, prog_info, o_info, v_info, &
-     det_info, ener_info, int_info, bdav_info, sym_info)
-!!$ Initialisation des variables 
-!!$ -------- Donness globales ---------------------------------
-  use info
-!!$ -------- 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(ord_infotype), intent(inout)  :: ord_info
-  type(v_infotype), intent(inout)    :: v_info
-  type(det_infotype), intent(inout)  :: det_info
-  type(ener_infotype), intent(inout) :: ener_info
-  type(int_infotype), intent(inout)  :: int_info
-  type(david_infotype), intent(inout):: bdav_info
-  type(sym_infotype), intent(inout)  :: sym_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
-
-  !ord_info
-
-  ! 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
-
-  ! int_info
-  int_info%n_1int = 0
-  int_info%n_oooo = 0
-  int_info%n_aaaa = 0
-  int_info%n_aaao = 0
-  !int_info%n_aoaa = 0
-  int_info%n_aaoo = 0
-  int_info%n_aoao = 0
-  int_info%n_aooo = 0
-  int_info%n_vooo = 0
-  int_info%n_vaoo = 0
-  int_info%n_voao = 0
-  int_info%n_vaao = 0
-  int_info%n_voaa = 0
-  int_info%n_vaaa = 0
-  int_info%n_vvoo = 0
-  int_info%n_vovo = 0
-  int_info%n_vvao = 0
-  int_info%n_vavo = 0
-  !int_info%n_vova = 0
-  int_info%n_vvaa = 0
-  int_info%n_vava = 0
-  int_info%n_vvvo = 0
-  int_info%n_vvva = 0
-  int_info%n_vvvv = 0
-  int_info%n_gint = 0
-  int_info%n_2int = 0
-  int_info%nintkind = 0
-  int_info%CASS_nintkind = 21
-  allocate(int_info%CASS_intkind(int_info%CASS_nintkind))
-  int_info%CASS_intkind(:) &
-       = (/ 'fock', 'aaaa', 'aaao', 'vaaa', 'aaoo', 'vaao', 'vvaa','vaoo', &
-       'vvao','vvoo', 'vava','vvvo','vvva','vvvv','oooo','vovo','aooo','vavo',&
-       'vooo','aoao','voao'/)
-
-
-
-  ! ener_info
-  ener_info%potnuc = 0.d0
-  ener_info%Ecoeur = 0.d0
-
-  !  bdav_info
-  bdav_info%Sizeheff = 10
-  bdav_info%NitDavid = 100
-  bdav_info%tol_orth = 1.d-15
-  bdav_info%tol_norm = 1.d-12
-
-End Subroutine init
-
-
-subroutine init_prog(prog_info)
-
-  use info
-
-  implicit none
-
-  type(prog_infotype), intent(inout) :: prog_info 
-
-  ! prog_info
-  prog_info%Yprefix =.false.
-  prog_info%iprint = 0
-  prog_info%print_det = .false.
-  prog_info%prt_cipci = .false.
-  prog_info%methodAct = 'SAS'
-  prog_info%methodExc = 'S'
-  prog_info%method = 'SAS+S'
-  prog_info%prefix = '                                        '
-  prog_info%restart = .false.
-  prog_info%nb_cpu = 1
-  prog_info%id_cpu = 0
-  prog_info%nb_thread = 1
-  prog_info%lexplicit = .false.
-  prog_info%lreadHmat = .false.
-  prog_info%idiag = 1
-
-end subroutine init_prog

src/init_prop.F90

-!!-------------------------------------------------------
-!!---- 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/>.
-!!---- 
-
-
-subroutine init_prop(g_info, prog_info, o_info, v_info, det_info, sym_info, prop_info)
-!!$ 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
-
-